2021-07-08 08:58:56 +02:00
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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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2021-12-14 10:45:07 +01:00
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<!-- 2021-12-14 Tue 09:44 -->
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2021-07-08 08:58:56 +02:00
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<title>Jastrow Factor</title>
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background: #ffffcc;
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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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var target = document.getElementById(id);
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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">Jastrow Factor</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>
|
2021-12-14 10:45:07 +01:00
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<li><a href="#org575a34c">1. Context</a>
|
2021-07-08 08:58:56 +02:00
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<ul>
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2021-12-14 10:45:07 +01:00
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<li><a href="#org26187cc">1.1. Data structure</a></li>
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<li><a href="#org09f940a">1.2. Access functions</a></li>
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<li><a href="#org646bc1c">1.3. Initialization functions</a></li>
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<li><a href="#org6baebfd">1.4. Test</a></li>
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2021-07-08 08:58:56 +02:00
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</ul>
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</li>
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2021-12-14 10:45:07 +01:00
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<li><a href="#orgb74e80f">2. Computation</a>
|
2021-07-08 08:58:56 +02:00
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<ul>
|
2021-12-14 10:45:07 +01:00
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<li><a href="#org8517068">2.1. Asymptotic component for \(f_{ee}\)</a>
|
2021-07-08 08:58:56 +02:00
|
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|
<ul>
|
2021-12-14 10:45:07 +01:00
|
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<li><a href="#orgfe3c5eb">2.1.1. Get</a></li>
|
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|
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|
<li><a href="#orgef41d6e">2.1.2. Compute</a></li>
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<li><a href="#org9554f30">2.1.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
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</ul>
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</li>
|
2021-12-14 10:45:07 +01:00
|
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|
<li><a href="#orgb735627">2.2. Electron-electron component \(f_{ee}\)</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org0262e36">2.2.1. Get</a></li>
|
|
|
|
|
<li><a href="#org0117b45">2.2.2. Compute</a></li>
|
|
|
|
|
<li><a href="#org13a6d0e">2.2.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#orgdb0fbd8">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org83c2fa2">2.3.1. Get</a></li>
|
|
|
|
|
<li><a href="#org38c5df0">2.3.2. Compute</a></li>
|
|
|
|
|
<li><a href="#org54b5b76">2.3.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org89b2f1e">2.4. Electron-nucleus component \(f_{en}\)</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#orgde12401">2.4.1. Get</a></li>
|
|
|
|
|
<li><a href="#org829b09f">2.4.2. Compute</a></li>
|
|
|
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|
<li><a href="#orgb701d09">2.4.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#orgf4779c4">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org6e61ee8">2.5.1. Get</a></li>
|
|
|
|
|
<li><a href="#org3a3ed52">2.5.2. Compute</a></li>
|
|
|
|
|
<li><a href="#org737962c">2.5.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org0adaece">2.6. Electron-electron rescaled distances for each order</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#orgd68d0e6">2.6.1. Get</a></li>
|
|
|
|
|
<li><a href="#org9af3a86">2.6.2. Compute</a></li>
|
|
|
|
|
<li><a href="#orgbde216a">2.6.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org114e139">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#orgf03e619">2.7.1. Get</a></li>
|
|
|
|
|
<li><a href="#org0398f21">2.7.2. Compute</a></li>
|
|
|
|
|
<li><a href="#orga32705f">2.7.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org526ecb6">2.8. Electron-nucleus rescaled distances for each order</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org63aef2b">2.8.1. Get</a></li>
|
|
|
|
|
<li><a href="#org3f5ad45">2.8.2. Compute</a></li>
|
|
|
|
|
<li><a href="#orgbc5eac0">2.8.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#orgb69c131">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org999d5d6">2.9.1. Get</a></li>
|
|
|
|
|
<li><a href="#orgc21f760">2.9.2. Compute</a></li>
|
|
|
|
|
<li><a href="#orgbc54902">2.9.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org6b3d089">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org5bc7725">2.10.1. Get</a></li>
|
|
|
|
|
<li><a href="#org75b9647">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
|
|
|
|
<li><a href="#orgf123de1">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
|
|
|
|
<li><a href="#org0a27f11">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
|
|
|
|
<li><a href="#org18d8d84">2.10.5. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org668b08c">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org3f13be6">2.11.1. Get</a></li>
|
|
|
|
|
<li><a href="#org496e89d">2.11.2. Compute</a></li>
|
|
|
|
|
<li><a href="#orge896f5b">2.11.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#orge2d898d">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
2021-07-08 08:58:56 +02:00
|
|
|
<ul>
|
2021-12-14 10:45:07 +01:00
|
|
|
<li><a href="#org12ea261">2.12.1. Get</a></li>
|
|
|
|
|
<li><a href="#orgeee54df">2.12.2. Compute</a></li>
|
|
|
|
|
<li><a href="#org41a04f7">2.12.3. Test</a></li>
|
2021-07-08 08:58:56 +02:00
|
|
|
</ul>
|
|
|
|
|
</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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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org575a34c" class="outline-2">
|
|
|
|
|
<h2 id="org575a34c"><span class="section-number-2">1</span> Context</h2>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-2" id="text-1">
|
|
|
|
|
<p>
|
|
|
|
|
The following data stored in the context:
|
|
|
|
|
</p>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<table id="orgac84c57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
|
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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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|
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|
<tbody>
|
|
|
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|
<tr>
|
|
|
|
|
<td class="org-left"><code>int32_t</code></td>
|
|
|
|
|
<td class="org-left"><code>uninitialized</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Keeps bit set for uninitialized data</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>aord_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">The number of a coeffecients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>bord_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">The number of b coeffecients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>cord_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">The number of c coeffecients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>type_nucl_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of Nucleii types</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>type_nucl_vector[nucl_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">IDs of types of Nucleii</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>aord_vector[aord_num + 1][type_nucl_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Order of a polynomial coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>bord_vector[bord_num + 1]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Order of b polynomial coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>cord_vector[cord_num][type_nucl_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Order of c polynomial coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_ee[walk_num]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Jastrow factor: electron-electron part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_ee_date</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Jastrow factor: electron-electron part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_en[walk_num]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Jastrow factor: electron-nucleus part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_en_date</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Jastrow factor: electron-nucleus part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_een[walk_num]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Jastrow factor: electron-electron-nucleus part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_een_date</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Jastrow factor: electron-electron-nucleus part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_ee_deriv_e[4][nelec][walk_num]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Derivative of the Jastrow factor: electron-electron-nucleus part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_ee_deriv_e_date</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Keep track of the date for the derivative</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_en_deriv_e[4][nelec][walk_num]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Derivative of the Jastrow factor: electron-electron-nucleus part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_en_deriv_e_date</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Keep track of the date for the en derivative</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_een_deriv_e[4][nelec][walk_num]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Derivative of the Jastrow factor: electron-electron-nucleus part</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>factor_een_deriv_e_date</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Keep track of the date for the een derivative</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
computed data:
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>dim_cord_vect</code></td>
|
|
|
|
|
<td class="org-left">Number of unique C coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>dim_cord_vect_date</code></td>
|
|
|
|
|
<td class="org-left">Number of unique C coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>asymp_jasb[2]</code></td>
|
|
|
|
|
<td class="org-left">Asymptotic component</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>asymp_jasb_date</code></td>
|
|
|
|
|
<td class="org-left">Asymptotic component</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>cord_vect_full[dim_cord_vect][nucl_num]</code></td>
|
|
|
|
|
<td class="org-left">vector of non-zero coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>cord_vect_full_date</code></td>
|
|
|
|
|
<td class="org-left">Keep track of changes here</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>lkpm_combined_index[4][dim_cord_vect]</code></td>
|
|
|
|
|
<td class="org-left">Transform l,k,p, and m into consecutive indices</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>lkpm_combined_index_date</code></td>
|
|
|
|
|
<td class="org-left">Transform l,k,p, and m into consecutive indices</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]</code></td>
|
|
|
|
|
<td class="org-left">vector of non-zero coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]</code></td>
|
|
|
|
|
<td class="org-left">vector of non-zero coefficients</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]</code></td>
|
|
|
|
|
<td class="org-left">The electron-electron rescaled distances raised to the powers defined by cord</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_e_date</code></td>
|
|
|
|
|
<td class="org-left">Keep track of the date of creation</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num]</code></td>
|
|
|
|
|
<td class="org-left">The electron-electron rescaled distances raised to the powers defined by cord</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_n_date</code></td>
|
|
|
|
|
<td class="org-left">Keep track of the date of creation</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num]</code></td>
|
|
|
|
|
<td class="org-left">The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_e_deriv_e_date</code></td>
|
|
|
|
|
<td class="org-left">Keep track of the date of creation</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num]</code></td>
|
|
|
|
|
<td class="org-left">The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>een_rescaled_n_deriv_e_date</code></td>
|
|
|
|
|
<td class="org-left">Keep track of the date of creation</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
For H2O we have the following data:
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
2021-12-14 10:45:07 +01:00
|
|
|
<pre class="src src-python" id="org6bc3cf6"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
2021-07-08 08:58:56 +02:00
|
|
|
|
|
|
|
|
<span style="color: #a0522d;">elec_num</span> = 10
|
|
|
|
|
<span style="color: #a0522d;">nucl_num</span> = 2
|
|
|
|
|
<span style="color: #a0522d;">up_num</span> = 5
|
|
|
|
|
<span style="color: #a0522d;">down_num</span> = 5
|
|
|
|
|
<span style="color: #a0522d;">nucl_coord</span> = np.array([ [0.000000, 0.000000 ],
|
|
|
|
|
[0.000000, 0.000000 ],
|
|
|
|
|
[0.000000, 2.059801 ] ])
|
|
|
|
|
|
|
|
|
|
<span style="color: #a0522d;">elec_coord</span> = [[[-0.250655104764153 , 0.503070975550133 , -0.166554344502303],
|
|
|
|
|
[-0.587812193472177 , -0.128751981129274 , 0.187773606533075],
|
|
|
|
|
[ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 ],
|
|
|
|
|
[-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 ],
|
|
|
|
|
[ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 ],
|
|
|
|
|
[-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002],
|
|
|
|
|
[-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867],
|
|
|
|
|
[ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002],
|
|
|
|
|
[-0.108090166832043 , 0.189161729653261 , 2.15398313919894],
|
|
|
|
|
[ 0.397978144318712 , -0.254277292595981 , 2.54553335476344]]];
|
|
|
|
|
|
|
|
|
|
<span style="color: #a0522d;">ee_distance_rescaled</span> = [
|
|
|
|
|
[ 0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.550227800352402 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.919155060185168 ,0.937695909123175 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.893325429242815 ,0.851181978173561 ,0.978501685226877 ,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.982457268305353 ,0.976125002619471 ,0.994349933143149 ,
|
|
|
|
|
0.844077311588328 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.482407528408731 ,0.414816073699124 ,0.894716035479343 ,
|
|
|
|
|
0.876540187084407 ,0.978921170036895 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.459541909660400 ,0.545007215761510 ,0.883752955884551 ,
|
|
|
|
|
0.918958134888791 ,0.986386936267237 ,0.362209822236419 ,
|
|
|
|
|
0.000000000000000E+000 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.763732576854455 ,0.817282762358449 ,0.801802919535959 ,
|
|
|
|
|
0.900089095449775 ,0.975704636491453 ,0.707836537586060 ,
|
|
|
|
|
0.755705808346586 ,0.000000000000000E+000 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.904249454052971 ,0.871097965261373 ,0.982717262706270 ,
|
|
|
|
|
0.239901207363622 ,0.836519456769083 ,0.896135326270534 ,
|
|
|
|
|
0.930694340243023 ,0.917708540815567 ,0.000000000000000E+000,
|
|
|
|
|
0.000000000000000E+000],
|
|
|
|
|
[ 0.944400908070716 ,0.922589018494961 ,0.984615718580670 ,
|
|
|
|
|
0.514328661540623 ,0.692362267147064 ,0.931894098453677 ,
|
|
|
|
|
0.956034127544344 ,0.931221472309472 ,0.540903688625053 ,
|
|
|
|
|
0.000000000000000E+000]]
|
|
|
|
|
|
|
|
|
|
<span style="color: #a0522d;">en_distance_rescaled</span> = np.transpose(np.array([
|
|
|
|
|
[ 0.443570948411811 , 0.467602196999105 , 0.893870160799932 ,
|
|
|
|
|
0.864347190364447 , 0.976608182392358 , 0.187563183468210 ,
|
|
|
|
|
0.426404699872689 , 0.665107090128166 , 0.885246991424583 ,
|
|
|
|
|
0.924902909715270 ],
|
|
|
|
|
[ 0.899360150637444 , 0.860035135365386 , 0.979659405613798 ,
|
|
|
|
|
6.140678415933776E-002, 0.835118398056681 , 0.884071658981068 ,
|
|
|
|
|
0.923860000907362 , 0.905203414522289 , 0.211286300932359 ,
|
|
|
|
|
0.492104840907350 ]]))
|
|
|
|
|
|
|
|
|
|
# <span style="color: #b22222;">symmetrize it</span>
|
|
|
|
|
<span style="color: #a020f0;">for</span> i <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(elec_num):
|
|
|
|
|
<span style="color: #a020f0;">for</span> j <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(elec_num):
|
|
|
|
|
ee_distance_rescaled[i][j] = ee_distance_rescaled[j][i]
|
|
|
|
|
|
|
|
|
|
<span style="color: #a0522d;">type_nucl_num</span> = 1
|
|
|
|
|
<span style="color: #a0522d;">aord_num</span> = 5
|
|
|
|
|
<span style="color: #a0522d;">bord_num</span> = 5
|
2021-09-27 11:32:31 +02:00
|
|
|
<span style="color: #a0522d;">cord_num</span> = 5
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a0522d;">dim_cord_vect</span>= 23
|
|
|
|
|
<span style="color: #a0522d;">type_nucl_vector</span> = [ 1, 1]
|
|
|
|
|
<span style="color: #a0522d;">aord_vector</span> = [
|
|
|
|
|
[0.000000000000000E+000],
|
|
|
|
|
[0.000000000000000E+000],
|
|
|
|
|
[-0.380512000000000E+000],
|
|
|
|
|
[-0.157996000000000E+000],
|
|
|
|
|
[-3.155800000000000E-002],
|
|
|
|
|
[2.151200000000000E-002]]
|
|
|
|
|
|
|
|
|
|
<span style="color: #a0522d;">bord_vector</span> = [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002,
|
|
|
|
|
2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003]
|
|
|
|
|
<span style="color: #a0522d;">cord_vector</span> = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
|
|
|
|
|
9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
|
|
|
|
|
8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
|
|
|
|
|
-5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002,
|
|
|
|
|
1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004,
|
|
|
|
|
-4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003,
|
|
|
|
|
2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
|
|
|
|
|
-4.010475000000000E-002, 6.106710000000000E-003 ]
|
|
|
|
|
<span style="color: #a0522d;">cord_vector_full</span> = [
|
|
|
|
|
[ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
|
|
|
|
|
9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
|
|
|
|
|
8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
|
|
|
|
|
-5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002,
|
|
|
|
|
1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004,
|
|
|
|
|
-4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003,
|
|
|
|
|
2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
|
|
|
|
|
-4.010475000000000E-002, 6.106710000000000E-003 ],
|
|
|
|
|
[ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
|
|
|
|
|
9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
|
|
|
|
|
8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
|
|
|
|
|
-5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002,
|
|
|
|
|
1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004,
|
|
|
|
|
-4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003,
|
|
|
|
|
2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
|
|
|
|
|
-4.010475000000000E-002, 6.106710000000000E-003 ],
|
|
|
|
|
]
|
|
|
|
|
<span style="color: #a0522d;">lkpm_combined_index</span> = [[1 , 1 , 2 , 0],
|
|
|
|
|
[0 , 0 , 2 , 1],
|
|
|
|
|
[1 , 2 , 3 , 0],
|
|
|
|
|
[2 , 1 , 3 , 0],
|
|
|
|
|
[0 , 1 , 3 , 1],
|
|
|
|
|
[1 , 0 , 3 , 1],
|
|
|
|
|
[1 , 3 , 4 , 0],
|
|
|
|
|
[2 , 2 , 4 , 0],
|
|
|
|
|
[0 , 2 , 4 , 1],
|
|
|
|
|
[3 , 1 , 4 , 0],
|
|
|
|
|
[1 , 1 , 4 , 1],
|
|
|
|
|
[2 , 0 , 4 , 1],
|
|
|
|
|
[0 , 0 , 4 , 2],
|
|
|
|
|
[1 , 4 , 5 , 0],
|
|
|
|
|
[2 , 3 , 5 , 0],
|
|
|
|
|
[0 , 3 , 5 , 1],
|
|
|
|
|
[3 , 2 , 5 , 0],
|
|
|
|
|
[1 , 2 , 5 , 1],
|
|
|
|
|
[4 , 1 , 5 , 0],
|
|
|
|
|
[2 , 1 , 5 , 1],
|
|
|
|
|
[0 , 1 , 5 , 2],
|
|
|
|
|
[3 , 0 , 5 , 1],
|
|
|
|
|
[1 , 0 , 5 , 2]]
|
|
|
|
|
|
|
|
|
|
<span style="color: #a0522d;">kappa</span> = 1.0
|
|
|
|
|
<span style="color: #a0522d;">kappa_inv</span> = 1.0/kappa
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org26187cc" class="outline-3">
|
|
|
|
|
<h3 id="org26187cc"><span class="section-number-3">1.1</span> Data structure</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-1-1">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
|
|
|
|
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">aord_num</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">bord_num</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">type_nucl_num</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">asymp_jasb_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">tmp_c_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">dtmp_c_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">factor_ee_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">factor_en_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">factor_een_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">factor_ee_deriv_e_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">factor_en_deriv_e_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">factor_een_deriv_e_date</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">type_nucl_vector</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">aord_vector</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">bord_vector</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">cord_vector</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">asymp_jasb</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">factor_ee</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">factor_en</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">factor_een</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">factor_ee_deriv_e</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">factor_en_deriv_e</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">factor_een_deriv_e</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">dim_cord_vect</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">dim_cord_vect_date</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">cord_vect_full</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">cord_vect_full_date</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">lkpm_combined_index</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">lkpm_combined_index_date</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">tmp_c</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">dtmp_c</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">een_rescaled_e</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">een_rescaled_n</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">een_rescaled_e_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">een_rescaled_n_date</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">een_rescaled_e_deriv_e</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">een_rescaled_n_deriv_e</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">een_rescaled_e_deriv_e_date</span>;
|
|
|
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">een_rescaled_n_deriv_e_date</span>;
|
|
|
|
|
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
|
|
|
|
<span style="color: #228b22;">char</span> * <span style="color: #a0522d;">type</span>;
|
|
|
|
|
} <span style="color: #228b22;">qmckl_jastrow_struct</span>;
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
The <code>uninitialized</code> integer contains one bit set to one for each
|
|
|
|
|
initialization function which has not been called. It becomes equal
|
|
|
|
|
to zero after all initialization functions have been called. The
|
|
|
|
|
struct is then initialized and <code>provided == true</code>.
|
|
|
|
|
Some values are initialized by default, and are not concerned by
|
|
|
|
|
this mechanism.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_jastrow</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_jastrow</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
|
|
|
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
|
|
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
|
|
|
|
|
|
ctx->jastrow.uninitialized = (1 << 6) - 1;
|
|
|
|
|
|
|
|
|
|
/* <span style="color: #b22222;">Default values </span>*/
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
|
|
|
}
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org09f940a" class="outline-3">
|
|
|
|
|
<h3 id="org09f940a"><span class="section-number-3">1.2</span> Access functions</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-1-2">
|
|
|
|
|
<p>
|
|
|
|
|
Along with these core functions, calculation of the jastrow factor
|
|
|
|
|
requires the following additional information to be set:
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
When all the data for the AOs have been provided, the following
|
|
|
|
|
function returns <code>true</code>.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_jastrow_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org646bc1c" class="outline-3">
|
|
|
|
|
<h3 id="org646bc1c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-1-3">
|
|
|
|
|
<p>
|
|
|
|
|
To prepare for the Jastrow and its derivative, all the following functions need to be
|
|
|
|
|
called.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_jastrow_ord_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">aord_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">bord_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>);
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_jastrow_type_nucl_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">type_nucl_num</span>);
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_jastrow_type_nucl_vector</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">type_nucl_vector</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>);
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_jastrow_aord_vector</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">aord_vector</span>);
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_jastrow_bord_vector</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">bord_vector</span>);
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_jastrow_cord_vector</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">cord_vector</span>);
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_jastrow_dependencies</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
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|
|
|
</pre>
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|
|
|
</div>
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|
|
<p>
|
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|
|
|
When the required information is completely entered, other data structures are
|
|
|
|
|
computed to accelerate the calculations. The intermediates factors
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|
|
|
are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
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|
</p>
|
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|
</div>
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|
</div>
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|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org6baebfd" class="outline-3">
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|
|
|
<h3 id="org6baebfd"><span class="section-number-3">1.4</span> Test</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-1-4">
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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: #b22222;">Reference input data </span>*/
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span> = n2_walk_num;
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span> = n2_elec_num;
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_up_num</span> = n2_elec_up_num;
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_dn_num</span> = n2_elec_dn_num;
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span> = 1.0;
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span> = 1.0;
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 1.0;
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<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">elec_coord</span> = &(n2_elec_coord[0][0][0]);
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = n2_charge;
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = n2_nucl_num;
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<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &(n2_nucl_coord[0][0]);
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/* <span style="color: #b22222;">Provide Electron data </span>*/
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<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
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|
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assert(!qmckl_electron_provided(context));
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
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rc = qmckl_get_electron_num (context, &n);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_get_electron_up_num (context, &n);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_get_electron_down_num (context, &n);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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assert(!qmckl_electron_provided(context));
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rc = qmckl_get_electron_up_num (context, &n);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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<span style="color: #0000ff;">assert</span>(n == elec_up_num);
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rc = qmckl_get_electron_down_num (context, &n);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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<span style="color: #0000ff;">assert</span>(n == elec_dn_num);
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rc = qmckl_get_electron_num (context, &n);
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|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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|
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<span style="color: #0000ff;">assert</span>(n == elec_num);
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_ee</span> = 0.;
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|
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_en</span> = 0.;
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|
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rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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<span style="color: #0000ff;">assert</span>(k_ee == 1.0);
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|
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rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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<span style="color: #0000ff;">assert</span>(k_en == 1.0);
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rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
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|
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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|
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rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
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|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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|
|
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
|
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|
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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|
|
<span style="color: #0000ff;">assert</span>(k_ee == rescale_factor_kappa_ee);
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|
|
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
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|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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|
|
<span style="color: #0000ff;">assert</span>(k_en == rescale_factor_kappa_en);
|
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|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">w</span>;
|
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|
|
rc = qmckl_get_electron_walk_num (context, &w);
|
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|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
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|
|
rc = qmckl_set_electron_walk_num (context, walk_num);
|
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|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
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|
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|
|
|
|
rc = qmckl_get_electron_walk_num (context, &w);
|
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|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
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|
|
<span style="color: #0000ff;">assert</span>(w == walk_num);
|
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|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
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|
|
|
|
|
|
|
|
rc = qmckl_set_electron_coord (context, <span style="color: #8b2252;">'N'</span>, elec_coord);
|
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|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
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|
|
|
|
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|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">elec_coord2</span>[walk_num*3*elec_num];
|
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|
|
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|
|
rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>, elec_coord2);
|
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|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*elec_num ; ++i) {
|
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|
|
assert( elec_coord[i] == elec_coord2[i] );
|
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|
|
}
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
/* <span style="color: #b22222;">Provide Nucleus data </span>*/
|
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|
|
|
|
|
|
|
|
assert(!qmckl_nucleus_provided(context));
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_num (context, &n);
|
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|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
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|
|
|
|
|
|
|
rc = qmckl_set_nucleus_num (context, nucl_num);
|
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|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
assert(!qmckl_nucleus_provided(context));
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_num (context, &n);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(n == nucl_num);
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k</span>;
|
|
|
|
|
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(k == 1.0);
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_rescale_factor (context, &k);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(k == nucl_rescale_factor_kappa);
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_coord2</span>[3*nucl_num];
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, &(nucl_coord[0]));
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
|
|
|
|
|
assert(!qmckl_nucleus_provided(context));
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'N'</span>, nucl_coord2);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<3 ; ++k) {
|
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
|
|
|
|
assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord2);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*nucl_num ; ++i) {
|
|
|
|
|
assert( nucl_coord[i] == nucl_coord2[i] );
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_charge2</span>[nucl_num];
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_set_nucleus_charge(context, nucl_charge);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
|
|
|
|
assert( nucl_charge[i] == nucl_charge2[i] );
|
|
|
|
|
}
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgb74e80f" class="outline-2">
|
|
|
|
|
<h2 id="orgb74e80f"><span class="section-number-2">2</span> Computation</h2>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-2" id="text-2">
|
|
|
|
|
<p>
|
|
|
|
|
The computed data is stored in the context so that it can be reused
|
|
|
|
|
by different kernels. To ensure that the data is valid, for each
|
|
|
|
|
computed data the date of the context is stored when it is computed.
|
|
|
|
|
To know if some data needs to be recomputed, we check if the date of
|
|
|
|
|
the dependencies are more recent than the date of the data to
|
|
|
|
|
compute. If it is the case, then the data is recomputed and the
|
|
|
|
|
current date is stored.
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org8517068" class="outline-3">
|
|
|
|
|
<h3 id="org8517068"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-2-1">
|
|
|
|
|
<p>
|
|
|
|
|
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
|
|
|
|
electron-electron jastrow factor \(f_{ee}\). The asymptotic componenet is calculated
|
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|
|
via the <code>bord_vector</code> and the electron-electron rescale factor <code>rescale_factor_kappa</code>.
|
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</p>
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<p>
|
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\[
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|
|
J_{asymp} = \frac{b_1 \kappa^-1}{1 + b_2 \kappa^-1}
|
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|
|
\]
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</p>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orgfe3c5eb" class="outline-4">
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<h4 id="orgfe3c5eb"><span class="section-number-4">2.1.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
|
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<div class="outline-text-4" id="text-2-1-1">
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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_jastrow_asymp_jasb</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;">asymp_jasb</span>);
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orgef41d6e" class="outline-4">
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<h4 id="orgef41d6e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-1-2">
|
2021-12-14 10:45:07 +01:00
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<table id="orgb8b689a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">bord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">bord<sub>vector</sub>[bord<sub>num</sub> + 1]</td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>ee</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Electron coordinates</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">asymp<sub>jasb</sub>[2]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_asymp_jasb_f</span><span style="color: #000000; background-color: #ffffff;">(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb)</span><span style="color: #a0522d;"> </span><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;"> bord_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> bord_vector(bord_num + 1)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> asymp_jasb(2)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, p</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> kappa_inv, x, asym_one</span>
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|
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kappa_inv = 1.0d0 / rescale_factor_kappa_ee
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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> (bord_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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|
|
asym_one = bord_vector(1) * kappa_inv / (1.0d0 + bord_vector(2) * kappa_inv)
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|
|
asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
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|
<span style="color: #a020f0;">do</span> i = 1, 2
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x = kappa_inv
|
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<span style="color: #a020f0;">do</span> p = 2, bord_num
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|
|
x = x * kappa_inv
|
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|
|
asymp_jasb(i) = asymp_jasb(i) + bord_vector(p + 1) * x
|
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|
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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_asymp_jasb_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
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|
|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_asymp_jasb</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">bord_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">bord_vector</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span>,
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">asymp_jasb</span> );
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
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|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org9554f30" class="outline-4">
|
|
|
|
|
<h4 id="org9554f30"><span class="section-number-4">2.1.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-1-3">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
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|
|
|
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">type_nucl_num</span> = n2_type_nucl_num;
|
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|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">type_nucl_vector</span> = &(n2_type_nucl_vector[0]);
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">aord_num</span> = n2_aord_num;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">bord_num</span> = n2_bord_num;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span> = n2_cord_num;
|
|
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|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">aord_vector</span> = &(n2_aord_vector[0][0]);
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">bord_vector</span> = &(n2_bord_vector[0]);
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">cord_vector</span> = &(n2_cord_vector[0][0]);
|
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|
|
/* <span style="color: #b22222;">Initialize the Jastrow data </span>*/
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|
|
rc = qmckl_init_jastrow(context);
|
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|
|
assert(!qmckl_jastrow_provided(context));
|
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|
|
|
|
|
|
|
/* <span style="color: #b22222;">Set the data </span>*/
|
|
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|
|
rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-09-27 11:32:31 +02:00
|
|
|
rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-07-08 08:58:56 +02:00
|
|
|
rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
rc = qmckl_set_jastrow_dependencies(context);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
|
|
|
|
|
/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_jastrow_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">asymp_jasb</span>[2];
|
|
|
|
|
rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
|
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">calculate asymp_jasb</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">asymp_jasb</span>[0]-0.5323750557252571) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">asymp_jasb</span>[1]-0.31567342786262853) < 1.e-12);
|
|
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
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|
</div>
|
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|
</div>
|
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|
</div>
|
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgb735627" class="outline-3">
|
|
|
|
|
<h3 id="orgb735627"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-2-2">
|
|
|
|
|
<p>
|
|
|
|
|
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
|
|
|
|
componenet and the electron-electron rescaled distances <code>ee_distance_rescaled</code>.
|
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|
|
</p>
|
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|
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|
|
|
|
<p>
|
|
|
|
|
\[
|
|
|
|
|
f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asymp} + \sum^{nord}_{k}B_k C_{ij}^k \right\}
|
|
|
|
|
\]
|
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|
</p>
|
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|
</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org0262e36" class="outline-4">
|
|
|
|
|
<h4 id="org0262e36"><span class="section-number-4">2.2.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-1">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_ee</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;">factor_ee</span>);
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
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|
</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org0117b45" class="outline-4">
|
|
|
|
|
<h4 id="org0117b45"><span class="section-number-4">2.2.2</span> Compute</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-2">
|
2021-12-14 10:45:07 +01:00
|
|
|
<table id="org77d862c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
|
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|
|
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|
|
|
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|
|
<colgroup>
|
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|
<col class="org-left" />
|
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|
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">up<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of alpha electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">bord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">bord<sub>vector</sub>[bord<sub>num</sub> + 1]</td>
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<td class="org-left">in</td>
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<td class="org-left">List of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">ee<sub>distance</sub><sub>rescaled</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">asymp<sub>jasb</sub>[2]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">factor<sub>ee</sub>[walk<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, </span><span style="color: #a020f0;">&</span>
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bord_vector, ee_distance_rescaled, asymp_jasb, factor_ee) <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, elec_num, bord_num, up_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> bord_vector(bord_num + 1)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ee_distance_rescaled(walk_num, elec_num, elec_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> asymp_jasb(2)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> factor_ee(walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, j, p, ipar, nw</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> pow_ser, x, spin_fact, power_ser</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> (elec_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> (bord_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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|
|
factor_ee = 0.0d0
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|
<span style="color: #a020f0;">do</span> nw =1, walk_num
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|
<span style="color: #a020f0;">do</span> j = 1, elec_num
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|
<span style="color: #a020f0;">do</span> i = 1, j - 1
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|
|
x = ee_distance_rescaled(nw,i,j)
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|
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|
|
power_ser = 0.0d0
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|
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|
|
spin_fact = 1.0d0
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|
ipar = 1
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|
<span style="color: #a020f0;">do</span> p = 2, bord_num
|
|
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|
|
x = x * ee_distance_rescaled(nw,i,j)
|
|
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|
power_ser = power_ser + bord_vector(p + 1) * x
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|
<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">if</span>(j <span style="color: #a020f0;">.LE.</span> up_num <span style="color: #a020f0;">.OR.</span> i <span style="color: #a020f0;">.GT.</span> up_num) <span style="color: #a020f0;">then</span>
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|
|
spin_fact = 0.5d0
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|
ipar = 2
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|
|
<span style="color: #a020f0;">endif</span>
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factor_ee(nw) = factor_ee(nw) + spin_fact * bord_vector(1) * <span style="color: #a020f0;">&</span>
|
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ee_distance_rescaled(nw,i,j) / <span style="color: #a020f0;">&</span>
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|
(1.0d0 + bord_vector(2) * <span style="color: #a020f0;">&</span>
|
|
|
|
|
ee_distance_rescaled(nw,i,j)) <span style="color: #a020f0;">&</span>
|
|
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|
|
-asymp_jasb(ipar) + power_ser
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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_factor_ee_f</span>
|
|
|
|
|
</pre>
|
|
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|
|
</div>
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|
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|
|
|
|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
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|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_factor_ee</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
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|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">bord_num</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">bord_vector</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled</span>,
|
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|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">asymp_jasb</span>,
|
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|
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|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee</span> );
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|
</pre>
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|
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|
</div>
|
|
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|
</div>
|
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|
</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org13a6d0e" class="outline-4">
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|
<h4 id="org13a6d0e"><span class="section-number-4">2.2.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-3">
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|
<div class="org-src-container">
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|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
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|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_jastrow_provided</span>(<span style="color: #a0522d;">context</span>));
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|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">factor_ee</span>[walk_num];
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|
rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
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|
// <span style="color: #b22222;">calculate factor_ee</span>
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|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_ee</span>[0]+4.282760865958113) < 1.e-12);
|
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|
</pre>
|
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|
</div>
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|
</div>
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|
</div>
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|
</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgdb0fbd8" class="outline-3">
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|
<h3 id="orgdb0fbd8"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-2-3">
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|
<p>
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|
|
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
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|
|
the electron-electron rescaled distances derivatives <code>ee_distance_rescaled_deriv_e</code>.
|
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|
|
There are four components, the gradient which has 3 components in the \(x, y, z\)
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directions and the laplacian as the last component.
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</p>
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<p>
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TODO: Add equation
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</p>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org83c2fa2" class="outline-4">
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|
<h4 id="org83c2fa2"><span class="section-number-4">2.3.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-3-1">
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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_jastrow_factor_ee_deriv_e</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;">factor_ee_deriv_e</span>);
|
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|
|
</pre>
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|
</div>
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|
</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
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<div id="outline-container-org38c5df0" class="outline-4">
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|
<h4 id="org38c5df0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
2021-07-08 08:58:56 +02:00
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|
|
<div class="outline-text-4" id="text-2-3-2">
|
2021-12-14 10:45:07 +01:00
|
|
|
<table id="orge7aaa1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
|
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|
<td class="org-left">context</td>
|
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|
<td class="org-left">in</td>
|
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|
|
<td class="org-left">Global state</td>
|
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|
</tr>
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<tr>
|
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|
<td class="org-left">int64<sub>t</sub></td>
|
|
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|
|
<td class="org-left">walk<sub>num</sub></td>
|
|
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|
|
<td class="org-left">in</td>
|
|
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|
|
<td class="org-left">Number of walkers</td>
|
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|
</tr>
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<tr>
|
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|
<td class="org-left">int64<sub>t</sub></td>
|
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|
<td class="org-left">elec<sub>num</sub></td>
|
|
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|
|
<td class="org-left">in</td>
|
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|
<td class="org-left">Number of electrons</td>
|
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|
</tr>
|
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<tr>
|
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|
<td class="org-left">int64<sub>t</sub></td>
|
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|
|
<td class="org-left">up<sub>num</sub></td>
|
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|
<td class="org-left">in</td>
|
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|
<td class="org-left">Number of alpha electrons</td>
|
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|
|
</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">bord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">bord<sub>vector</sub>[bord<sub>num</sub> + 1]</td>
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<td class="org-left">in</td>
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<td class="org-left">List of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">ee<sub>distance</sub><sub>rescaled</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">ee<sub>distance</sub><sub>rescaled</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][4][elec<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">asymp<sub>jasb</sub>[2]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">factor<sub>ee</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][4][elec<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, </span><span style="color: #a020f0;">&</span>
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bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, <span style="color: #a020f0;">&</span>
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asymp_jasb, factor_ee_deriv_e) <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, elec_num, bord_num, up_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> bord_vector(bord_num + 1)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ee_distance_rescaled(walk_num, elec_num, elec_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ee_distance_rescaled_deriv_e(walk_num, 4, elec_num, elec_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> asymp_jasb(2)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> factor_ee_deriv_e(elec_num,4,walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, j, p, ipar, nw, ii</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, spin_fact, y</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> den, invden, invden2, invden3, xinv</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> lap1, lap2, lap3, third</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">dimension</span>(3) ::<span style="color: #a0522d;"> pow_ser_g</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">dimension</span>(4) ::<span style="color: #a0522d;"> dx</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> (elec_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> (bord_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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factor_ee_deriv_e = 0.0d0
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third = 1.0d0 / 3.0d0
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<span style="color: #a020f0;">do</span> nw =1, walk_num
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<span style="color: #a020f0;">do</span> j = 1, elec_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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x = ee_distance_rescaled(nw, i, j)
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<span style="color: #a020f0;">if</span>(<span style="color: #a020f0;">abs</span>(x) < 1.0d-18) <span style="color: #a020f0;">cycle</span>
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pow_ser_g = 0.0d0
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spin_fact = 1.0d0
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den = 1.0d0 + bord_vector(2) * x
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invden = 1.0d0 / den
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invden2 = invden * invden
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invden3 = invden2 * invden
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xinv = 1.0d0 / (x + 1.0d-18)
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ipar = 1
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<span style="color: #a020f0;">do</span> ii = 1, 4
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dx(ii) = ee_distance_rescaled_deriv_e(nw, ii, i, j)
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">if</span>((i <span style="color: #a020f0;">.LE.</span> up_num <span style="color: #a020f0;">.AND.</span> j <span style="color: #a020f0;">.LE.</span> up_num ) <span style="color: #a020f0;">.OR.</span> <span style="color: #a020f0;">&</span>
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(i <span style="color: #a020f0;">.GT.</span> up_num <span style="color: #a020f0;">.AND.</span> j <span style="color: #a020f0;">.GT.</span> up_num)) <span style="color: #a020f0;">then</span>
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spin_fact = 0.5d0
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<span style="color: #a020f0;">endif</span>
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lap1 = 0.0d0
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lap2 = 0.0d0
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lap3 = 0.0d0
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<span style="color: #a020f0;">do</span> ii = 1, 3
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x = ee_distance_rescaled(nw, i, j)
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<span style="color: #a020f0;">if</span>(<span style="color: #a020f0;">abs</span>(x) < 1.0d-18) <span style="color: #a020f0;">cycle</span>
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<span style="color: #a020f0;">do</span> p = 2, bord_num
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y = p * bord_vector(p + 1) * x
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pow_ser_g(ii) = pow_ser_g(ii) + y * dx(ii)
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lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
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lap2 = lap2 + y
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x = x * ee_distance_rescaled(nw, i, j)
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<span style="color: #a020f0;">end do</span>
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lap3 = lap3 - 2.0d0 * bord_vector(2) * dx(ii) * dx(ii)
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factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + spin_fact * bord_vector(1) * <span style="color: #a020f0;">&</span>
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dx(ii) * invden2 + pow_ser_g(ii)
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<span style="color: #a020f0;">end do</span>
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ii = 4
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lap2 = lap2 * dx(ii) * third
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lap3 = lap3 + den * dx(ii)
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lap3 = lap3 * (spin_fact * bord_vector(1) * invden3)
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factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + lap1 + lap2 + lap3
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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_factor_ee_deriv_e_f</span>
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</pre>
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</div>
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<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_factor_ee_deriv_e</span> (
|
2021-07-08 08:58:56 +02:00
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">bord_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">bord_vector</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled_deriv_e</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">asymp_jasb</span>,
|
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|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee_deriv_e</span> );
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|
|
</pre>
|
|
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|
|
</div>
|
|
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|
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</div>
|
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</div>
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2021-12-14 10:45:07 +01:00
|
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<div id="outline-container-org54b5b76" class="outline-4">
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<h4 id="org54b5b76"><span class="section-number-4">2.3.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-3-3">
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|
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|
|
<div class="org-src-container">
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<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
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<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_jastrow_provided</span>(<span style="color: #a0522d;">context</span>));
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// <span style="color: #b22222;">calculate factor_ee_deriv_e</span>
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">factor_ee_deriv_e</span>[walk_num][4][elec_num];
|
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|
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rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]));
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// <span style="color: #b22222;">check factor_ee_deriv_e</span>
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_ee_deriv_e</span>[0][0][0]-0.16364894652107934) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_ee_deriv_e</span>[0][1][0]+0.6927548119830084 ) < 1.e-12);
|
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_ee_deriv_e</span>[0][2][0]-0.073267755223968 ) < 1.e-12);
|
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_ee_deriv_e</span>[0][3][0]-1.5111672803213185 ) < 1.e-12);
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</pre>
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</div>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
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<div id="outline-container-org89b2f1e" class="outline-3">
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<h3 id="org89b2f1e"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
2021-07-08 08:58:56 +02:00
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|
<div class="outline-text-3" id="text-2-4">
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<p>
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Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
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coeffecients and the electron-nucleus rescaled distances <code>en_distance_rescaled</code>.
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</p>
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<p>
|
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\[
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f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{k}A_k C_{ij}^k \right\}
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\]
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</p>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orgde12401" class="outline-4">
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<h4 id="orgde12401"><span class="section-number-4">2.4.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-4-1">
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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_jastrow_factor_en</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;">factor_en</span>);
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org829b09f" class="outline-4">
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<h4 id="org829b09f"><span class="section-number-4">2.4.2</span> Compute</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-4-2">
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2021-12-14 10:45:07 +01:00
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<table id="orgc818383" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">nucl<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of nucleii</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">type<sub>nucl</sub><sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of unique nuclei</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">type<sub>nucl</sub><sub>vector</sub>[nucl<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">IDs of unique nucleii</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">aord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">aord<sub>vector</sub>[aord<sub>num</sub> + 1][type<sub>nucl</sub><sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">List of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">en<sub>distance</sub><sub>rescaled</sub>[walk<sub>num</sub>][nucl<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">factor<sub>en</sub>[walk<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-nucleus jastrow</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_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, </span><span style="color: #a020f0;">&</span>
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type_nucl_vector, aord_num, aord_vector, <span style="color: #a020f0;">&</span>
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en_distance_rescaled, factor_en) <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, elec_num, aord_num, nucl_num, type_nucl_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> type_nucl_vector(nucl_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> aord_vector(aord_num + 1, type_nucl_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance_rescaled(walk_num, nucl_num, elec_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> factor_en(walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, p, ipar, nw</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, spin_fact, power_ser</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> (elec_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> (nucl_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> (aord_num <= 0) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_ARG_7
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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factor_en = 0.0d0
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<span style="color: #a020f0;">do</span> nw =1, walk_num
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<span style="color: #a020f0;">do</span> a = 1, nucl_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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x = en_distance_rescaled(nw, a, i)
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power_ser = 0.0d0
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<span style="color: #a020f0;">do</span> p = 2, aord_num
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x = x * en_distance_rescaled(nw, a, i)
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power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x
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<span style="color: #a020f0;">end do</span>
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factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * <span style="color: #a020f0;">&</span>
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en_distance_rescaled(nw, a, i) / <span style="color: #a020f0;">&</span>
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(1.0d0 + aord_vector(2, type_nucl_vector(a)) * <span style="color: #a020f0;">&</span>
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en_distance_rescaled(nw, a, i)) <span style="color: #a020f0;">&</span>
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+ power_ser
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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_factor_en_f</span>
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</pre>
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</div>
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<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_factor_en</span> (
|
2021-07-08 08:58:56 +02:00
|
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">type_nucl_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">type_nucl_vector</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">aord_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">aord_vector</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en</span> );
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</pre>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
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|
<div id="outline-container-orgb701d09" class="outline-4">
|
|
|
|
|
<h4 id="orgb701d09"><span class="section-number-4">2.4.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-4-3">
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|
<div class="org-src-container">
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<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
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<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_jastrow_provided</span>(<span style="color: #a0522d;">context</span>));
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|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">factor_en</span>[walk_num];
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rc = qmckl_get_jastrow_factor_en(context, factor_en);
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|
// <span style="color: #b22222;">calculate factor_en</span>
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|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_en</span>[0]+5.865822569188727) < 1.e-12);
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|
</pre>
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|
</div>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgf4779c4" class="outline-3">
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|
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|
<h3 id="orgf4779c4"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-2-5">
|
|
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|
<p>
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|
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
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|
with respect to the electron coordinates using the <code>en_distance_rescaled</code> and
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<code>en_distance_rescaled_deriv_e</code> which are already calculated previously.
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</p>
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<p>
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TODO: write equations.
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</p>
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</div>
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|
2021-12-14 10:45:07 +01:00
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|
<div id="outline-container-org6e61ee8" class="outline-4">
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|
<h4 id="org6e61ee8"><span class="section-number-4">2.5.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-5-1">
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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_jastrow_factor_en_deriv_e</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;">factor_en_deriv_e</span>);
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|
</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
|
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<div id="outline-container-org3a3ed52" class="outline-4">
|
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<h4 id="org3a3ed52"><span class="section-number-4">2.5.2</span> Compute</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-5-2">
|
2021-12-14 10:45:07 +01:00
|
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<table id="org077d016" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">nucl<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of nucleii</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">type<sub>nucl</sub><sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of unique nuclei</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">type<sub>nucl</sub><sub>vector</sub>[nucl<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">IDs of unique nucleii</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">aord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">aord<sub>vector</sub>[aord<sub>num</sub> + 1][type<sub>nucl</sub><sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">List of coefficients</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">en<sub>distance</sub><sub>rescaled</sub>[walk<sub>num</sub>][nucl<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">en<sub>distance</sub><sub>rescaled</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][4][nucl<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus distance derivatives</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">factor<sub>en</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][4][elec<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-nucleus jastrow</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_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, </span><span style="color: #a020f0;">&</span>
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type_nucl_vector, aord_num, aord_vector, <span style="color: #a020f0;">&</span>
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en_distance_rescaled, en_distance_rescaled_deriv_e, factor_en_deriv_e) <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, elec_num, aord_num, nucl_num, type_nucl_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> type_nucl_vector(nucl_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> aord_vector(aord_num + 1, type_nucl_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance_rescaled(walk_num, elec_num, nucl_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance_rescaled_deriv_e(walk_num, 4, elec_num, nucl_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> factor_en_deriv_e(elec_num,4,walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, p, ipar, nw, ii</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, spin_fact, den, invden, invden2, invden3, xinv</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> y, lap1, lap2, lap3, third</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">dimension</span>(3) ::<span style="color: #a0522d;"> power_ser_g</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">dimension</span>(4) ::<span style="color: #a0522d;"> dx</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> (elec_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> (nucl_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> (aord_num <= 0) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_ARG_7
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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factor_en_deriv_e = 0.0d0
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third = 1.0d0 / 3.0d0
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<span style="color: #a020f0;">do</span> nw =1, walk_num
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<span style="color: #a020f0;">do</span> a = 1, nucl_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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x = en_distance_rescaled(nw, i, a)
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<span style="color: #a020f0;">if</span>(<span style="color: #a020f0;">abs</span>(x) < 1.0d-18) <span style="color: #a020f0;">continue</span>
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power_ser_g = 0.0d0
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den = 1.0d0 + aord_vector(2, type_nucl_vector(a)) * x
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invden = 1.0d0 / den
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invden2 = invden * invden
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invden3 = invden2 * invden
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xinv = 1.0d0 / x
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<span style="color: #a020f0;">do</span> ii = 1, 4
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dx(ii) = en_distance_rescaled_deriv_e(nw, ii, i, a)
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<span style="color: #a020f0;">end do</span>
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lap1 = 0.0d0
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lap2 = 0.0d0
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lap3 = 0.0d0
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<span style="color: #a020f0;">do</span> ii = 1, 3
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x = en_distance_rescaled(nw, i, a)
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<span style="color: #a020f0;">do</span> p = 2, aord_num
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y = p * aord_vector(p + 1, type_nucl_vector(a)) * x
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power_ser_g(ii) = power_ser_g(ii) + y * dx(ii)
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lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
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lap2 = lap2 + y
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x = x * en_distance_rescaled(nw, i, a)
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<span style="color: #a020f0;">end do</span>
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lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
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factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + aord_vector(1, type_nucl_vector(a)) <span style="color: #a020f0;">&</span>
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* dx(ii) * invden2 <span style="color: #a020f0;">&</span>
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+ power_ser_g(ii)
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<span style="color: #a020f0;">end do</span>
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ii = 4
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lap2 = lap2 * dx(ii) * third
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lap3 = lap3 + den * dx(ii)
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lap3 = lap3 * aord_vector(1, type_nucl_vector(a)) * invden3
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factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + lap1 + lap2 + lap3
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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_factor_en_deriv_e_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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2021-09-14 10:01:20 +02:00
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_factor_en_deriv_e</span> (
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2021-07-08 08:58:56 +02:00
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">type_nucl_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">type_nucl_vector</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">aord_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">aord_vector</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled_deriv_e</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en_deriv_e</span> );
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org737962c" class="outline-4">
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<h4 id="org737962c"><span class="section-number-4">2.5.3</span> Test</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-5-3">
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<div class="org-src-container">
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<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
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<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_jastrow_provided</span>(<span style="color: #a0522d;">context</span>));
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// <span style="color: #b22222;">calculate factor_en_deriv_e</span>
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">factor_en_deriv_e</span>[walk_num][4][elec_num];
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rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
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// <span style="color: #b22222;">check factor_en_deriv_e</span>
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_en_deriv_e</span>[0][0][0]-0.11609919541763383) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_en_deriv_e</span>[0][1][0]+0.23301394780804574) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_en_deriv_e</span>[0][2][0]-0.17548337641865783) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_en_deriv_e</span>[0][3][0]+0.9667363412285741 ) < 1.e-12);
|
|
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</pre>
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|
</div>
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|
</div>
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|
</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
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|
<div id="outline-container-org0adaece" class="outline-3">
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|
|
<h3 id="org0adaece"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-2-6">
|
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|
|
|
<p>
|
|
|
|
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<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
|
|
|
|
pairs of electrons and raised to the power \(p\) defined by <code>cord_num</code>:
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|
</p>
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<p>
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\[
|
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|
C_{ij,p} = \left( 1 - \exp{-\kappa C_{ij}} \right)^p
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|
\]
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</p>
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<p>
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where \(C_{ij}\) is the matrix of electron-electron distances.
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|
</p>
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|
</div>
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|
2021-12-14 10:45:07 +01:00
|
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<div id="outline-container-orgd68d0e6" class="outline-4">
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<h4 id="orgd68d0e6"><span class="section-number-4">2.6.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
|
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|
<div class="outline-text-4" id="text-2-6-1">
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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_jastrow_een_rescaled_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
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|
</pre>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
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<div id="outline-container-org9af3a86" class="outline-4">
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<h4 id="org9af3a86"><span class="section-number-4">2.6.2</span> Compute</h4>
|
2021-07-08 08:58:56 +02:00
|
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|
<div class="outline-text-4" id="text-2-6-2">
|
2021-12-14 10:45:07 +01:00
|
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|
<table id="orgee89ee2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">cord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Order of polynomials</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>ee</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Factor to rescale ee distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
|
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<td class="org-left">Electron-electron distances</td>
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</tr>
|
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|
<tr>
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<td class="org-left">double</td>
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|
<td class="org-left">een<sub>rescaled</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">out</td>
|
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|
|
<td class="org-left">Electron-electron rescaled distances</td>
|
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|
</tr>
|
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|
|
|
</tbody>
|
|
|
|
|
</table>
|
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|
|
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|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, </span><span style="color: #a020f0;">&</span>
|
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|
ee_distance, een_rescaled_e) <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;"> 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;"> cord_num</span>
|
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|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
|
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)</span>
|
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<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> een_rescaled_e_ij</span>
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|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, j, k, l, nw</span>
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|
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|
<span style="color: #a020f0;">allocate</span>(een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1))
|
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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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|
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|
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|
|
<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>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (cord_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_4
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
! <span style="color: #b22222;">Prepare table of exponentiated distances raised to appropriate power</span>
|
|
|
|
|
een_rescaled_e = 0.0d0
|
|
|
|
|
<span style="color: #a020f0;">do</span> nw = 1, walk_num
|
|
|
|
|
een_rescaled_e_ij = 0.0d0
|
|
|
|
|
een_rescaled_e_ij(:, 1) = 1.0d0
|
|
|
|
|
|
|
|
|
|
k = 0
|
|
|
|
|
<span style="color: #a020f0;">do</span> j = 1, elec_num
|
|
|
|
|
<span style="color: #a020f0;">do</span> i = 1, j - 1
|
|
|
|
|
k = k + 1
|
|
|
|
|
een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_kappa_ee * ee_distance(i, j, nw))
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> l = 2, cord_num
|
|
|
|
|
<span style="color: #a020f0;">do</span> k = 1, elec_num * (elec_num - 1)/2
|
|
|
|
|
een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2)
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
! <span style="color: #b22222;">prepare the actual een table</span>
|
|
|
|
|
een_rescaled_e(0, :, :, nw) = 1.0d0
|
|
|
|
|
<span style="color: #a020f0;">do</span> l = 1, cord_num
|
|
|
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|
k = 0
|
|
|
|
|
<span style="color: #a020f0;">do</span> j = 1, elec_num
|
|
|
|
|
<span style="color: #a020f0;">do</span> i = 1, j - 1
|
|
|
|
|
k = k + 1
|
|
|
|
|
x = een_rescaled_e_ij(k, l + 1)
|
|
|
|
|
een_rescaled_e(l, i, j, nw) = x
|
|
|
|
|
een_rescaled_e(l, j, i, nw) = x
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
2021-09-27 11:32:31 +02:00
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> l = 0, cord_num
|
|
|
|
|
<span style="color: #a020f0;">do</span> j = 1, elec_num
|
|
|
|
|
een_rescaled_e(l, j, j, nw) = 0.0d0
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_een_rescaled_e_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_een_rescaled_e</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>,
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">een_rescaled_e</span> );
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgbde216a" class="outline-4">
|
|
|
|
|
<h4 id="orgbde216a"><span class="section-number-4">2.6.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-6-3">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">een_rescaled_e</span>[walk_num][elec_num][elec_num][(cord_num + 1)];
|
|
|
|
|
rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]));
|
|
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">value of (0,2,1)</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e</span>[0][0][2][1]-0.08084493981483197) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e</span>[0][0][3][1]-0.1066745707571846) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e</span>[0][0][4][1]-0.01754273169464735) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e</span>[0][1][3][2]-0.02214680362033448) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e</span>[0][1][4][2]-0.0005700154999202759) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e</span>[0][1][5][2]-0.3424402276009091) < 1.e-12);
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</pre>
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</div>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org114e139" class="outline-3">
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<h3 id="org114e139"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-3" id="text-2-7">
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<p>
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2021-09-27 11:32:31 +02:00
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<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
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rescaled distances between all pairs of electrons and raised to the
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power \(p\) defined by <code>cord_num</code>. Here we take its derivatives
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required for the een jastrow.
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2021-07-08 08:58:56 +02:00
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</p>
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<p>
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TODO: write formulae
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</p>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orgf03e619" class="outline-4">
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<h4 id="orgf03e619"><span class="section-number-4">2.7.1</span> Get</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-7-1">
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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_jastrow_een_rescaled_e_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org0398f21" class="outline-4">
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<h4 id="org0398f21"><span class="section-number-4">2.7.2</span> Compute</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-7-2">
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2021-12-14 10:45:07 +01:00
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<table id="orge705736" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">cord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Order of polynomials</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>ee</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Factor to rescale ee distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">coord<sub>new</sub>[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron coordinates</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>e</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][4][elec<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-electron rescaled distances</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, </span><span style="color: #a020f0;">&</span>
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coord_new, ee_distance, een_rescaled_e, een_rescaled_e_deriv_e) <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;"> 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;"> cord_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord_new(elec_num,3,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;"> ee_distance(elec_num,elec_num,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;"> een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> een_rescaled_e_deriv_e(0:cord_num,elec_num,4,elec_num,walk_num)</span>
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<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> elec_dist_deriv_e</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, rij_inv, kappa_l</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, j, k, l, nw, ii</span>
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<span style="color: #a020f0;">allocate</span>(elec_dist_deriv_e(4,elec_num,elec_num))
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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> (elec_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> (cord_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: #b22222;">Prepare table of exponentiated distances raised to appropriate power</span>
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een_rescaled_e_deriv_e = 0.0d0
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<span style="color: #a020f0;">do</span> nw = 1, walk_num
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<span style="color: #a020f0;">do</span> j = 1, elec_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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rij_inv = 1.0d0 / ee_distance(i, j, nw)
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<span style="color: #a020f0;">do</span> ii = 1, 3
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elec_dist_deriv_e(ii, i, j) = (coord_new(i, ii, nw) - coord_new(j, ii, nw)) * rij_inv
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<span style="color: #a020f0;">end do</span>
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elec_dist_deriv_e(4, i, j) = 2.0d0 * rij_inv
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<span style="color: #a020f0;">end do</span>
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elec_dist_deriv_e(:, j, j) = 0.0d0
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<span style="color: #a020f0;">end do</span>
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! <span style="color: #b22222;">prepare the actual een table</span>
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<span style="color: #a020f0;">do</span> l = 1, cord_num
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kappa_l = - <span style="color: #a020f0;">dble</span>(l) * rescale_factor_kappa_ee
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<span style="color: #a020f0;">do</span> j = 1, elec_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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<span style="color: #a020f0;">do</span> ii = 1, 4
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een_rescaled_e_deriv_e(l, i, ii, j, nw) = kappa_l * elec_dist_deriv_e(ii, i, j)
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<span style="color: #a020f0;">end do</span>
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een_rescaled_e_deriv_e(l, i, 4, j, nw) = een_rescaled_e_deriv_e(l, i, 4, j, nw) <span style="color: #a020f0;">&</span>
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+ een_rescaled_e_deriv_e(l, i, 1, j, nw) * een_rescaled_e_deriv_e(l, i, 1, j, nw) <span style="color: #a020f0;">&</span>
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+ een_rescaled_e_deriv_e(l, i, 2, j, nw) * een_rescaled_e_deriv_e(l, i, 2, j, nw) <span style="color: #a020f0;">&</span>
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+ een_rescaled_e_deriv_e(l, i, 3, j, nw) * een_rescaled_e_deriv_e(l, i, 3, j, nw)
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<span style="color: #a020f0;">do</span> ii = 1, 4
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een_rescaled_e_deriv_e(l, i, ii, j, nw) = een_rescaled_e_deriv_e(l, i, ii, j, nw) * <span style="color: #a020f0;">&</span>
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een_rescaled_e(l, i, j, nw)
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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 do</span>
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<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_factor_een_rescaled_e_deriv_e_f</span>
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</pre>
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</div>
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<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
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|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_een_rescaled_e_deriv_e</span> (
|
2021-07-08 08:58:56 +02:00
|
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_e</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">een_rescaled_e_deriv_e</span> );
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orga32705f" class="outline-4">
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<h4 id="orga32705f"><span class="section-number-4">2.7.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-7-3">
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<div class="org-src-container">
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<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
2021-09-27 11:32:31 +02:00
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|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">een_rescaled_e_deriv_e</span>[walk_num][elec_num][4][elec_num][(cord_num + 1)];
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rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deriv_e[0][0][0][0][0]));
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// <span style="color: #b22222;">value of (0,0,0,2,1)</span>
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e_deriv_e</span>[0][0][0][2][1] + 0.05991352796887283 ) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e_deriv_e</span>[0][0][0][3][1] + 0.011714035071545248 ) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e_deriv_e</span>[0][0][0][4][1] + 0.00441398875758468 ) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e_deriv_e</span>[0][1][0][3][2] + 0.013553180060167595 ) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e_deriv_e</span>[0][1][0][4][2] + 0.00041342909359870457) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_e_deriv_e</span>[0][1][0][5][2] + 0.5880599146214673 ) < 1.e-12);
|
2021-07-08 08:58:56 +02:00
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</pre>
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</div>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org526ecb6" class="outline-3">
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<h3 id="org526ecb6"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-3" id="text-2-8">
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<p>
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<code>een_rescaled_n</code> stores the table of the rescaled distances between
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electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>:
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</p>
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<p>
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\[
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C_{ia,p} = \left( 1 - \exp{-\kappa C_{ia}} \right)^p
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\]
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</p>
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<p>
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where \(C_{ia}\) is the matrix of electron-nucleus distances.
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</p>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org63aef2b" class="outline-4">
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<h4 id="org63aef2b"><span class="section-number-4">2.8.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-8-1">
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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_jastrow_een_rescaled_n</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org3f5ad45" class="outline-4">
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<h4 id="org3f5ad45"><span class="section-number-4">2.8.2</span> Compute</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-8-2">
|
2021-12-14 10:45:07 +01:00
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<table id="org70a19cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">nucl<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of atoms</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">cord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Order of polynomials</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>en</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Factor to rescale ee distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">en<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][nucl<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>n</sub>[walk<sub>num</sub>][elec<sub>num</sub>][nucl<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-nucleus rescaled distances</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, </span><span style="color: #a020f0;">&</span>
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en_distance, een_rescaled_n) <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;"> 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;"> nucl_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cord_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_en</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance(elec_num,nucl_num,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)</span>
|
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, k, l, nw</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> (elec_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> (nucl_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_4
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
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|
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|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
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|
<span style="color: #a020f0;">if</span> (cord_num <= 0) <span style="color: #a020f0;">then</span>
|
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|
|
|
info = QMCKL_INVALID_ARG_5
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
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|
|
|
<span style="color: #a020f0;">endif</span>
|
|
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|
|
|
|
|
|
|
! <span style="color: #b22222;">Prepare table of exponentiated distances raised to appropriate power</span>
|
|
|
|
|
een_rescaled_n = 0.0d0
|
|
|
|
|
<span style="color: #a020f0;">do</span> nw = 1, walk_num
|
|
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|
|
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! <span style="color: #b22222;">prepare the actual een table</span>
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|
een_rescaled_n(0, :, :, nw) = 1.0d0
|
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<span style="color: #a020f0;">do</span> a = 1, nucl_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
|
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|
een_rescaled_n(1, a, i, nw) = dexp(-rescale_factor_kappa_en * en_distance(i, a, nw))
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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;">do</span> l = 2, cord_num
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<span style="color: #a020f0;">do</span> a = 1, nucl_num
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|
<span style="color: #a020f0;">do</span> i = 1, elec_num
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|
een_rescaled_n(l, a, i, nw) = een_rescaled_n(l - 1, a, i, nw) * een_rescaled_n(1, a, i, nw)
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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_een_rescaled_n_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
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|
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|
|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_een_rescaled_n</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
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|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
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|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">een_rescaled_n</span> );
|
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|
</pre>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgbc5eac0" class="outline-4">
|
|
|
|
|
<h4 id="orgbc5eac0"><span class="section-number-4">2.8.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-8-3">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">een_rescaled_n</span>[walk_num][elec_num][nucl_num][(cord_num + 1)];
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rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]));
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// <span style="color: #b22222;">value of (0,2,1)</span>
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n</span>[0][2][0][1]-0.10612983920006765) < 1.e-12);
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|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n</span>[0][3][0][1]-0.135652809635553) < 1.e-12);
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|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n</span>[0][4][0][1]-0.023391817607642338) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n</span>[0][3][1][2]-0.880957224822116) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n</span>[0][4][1][2]-0.027185942659395074) < 1.e-12);
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n</span>[0][5][1][2]-0.01343938025140174) < 1.e-12);
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</pre>
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</div>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orgb69c131" class="outline-3">
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<h3 id="orgb69c131"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-3" id="text-2-9">
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<p>
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<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
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electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>:
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</p>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org999d5d6" class="outline-4">
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<h4 id="org999d5d6"><span class="section-number-4">2.9.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-9-1">
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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_jastrow_een_rescaled_n_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orgc21f760" class="outline-4">
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<h4 id="orgc21f760"><span class="section-number-4">2.9.2</span> Compute</h4>
|
2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-9-2">
|
2021-12-14 10:45:07 +01:00
|
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|
<table id="orgda5092b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">nucl<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of atoms</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">cord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Order of polynomials</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>en</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Factor to rescale ee distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">coord<sub>new</sub>[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron coordinates</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">coord[3][nucl<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Nuclear coordinates</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">en<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][nucl<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>n</sub>[walk<sub>num</sub>][elec<sub>num</sub>][nucl<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus distances</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>n</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][4][nucl<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-nucleus rescaled distances</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, </span><span style="color: #a020f0;">&</span>
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cord_num, rescale_factor_kappa_en, <span style="color: #a020f0;">&</span>
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coord_new, coord, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) <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;"> 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;"> nucl_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cord_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_en</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord_new(elec_num,3,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(nucl_num,3)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance(elec_num,nucl_num,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;"> een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> een_rescaled_n_deriv_e(0:cord_num,nucl_num,4,elec_num,walk_num)</span>
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<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> elnuc_dist_deriv_e</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, ria_inv, kappa_l</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, k, l, nw, ii</span>
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<span style="color: #a020f0;">allocate</span>(elnuc_dist_deriv_e(4, elec_num, nucl_num))
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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> (elec_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> (nucl_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> (cord_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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! <span style="color: #b22222;">Prepare table of exponentiated distances raised to appropriate power</span>
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|
een_rescaled_n_deriv_e = 0.0d0
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|
<span style="color: #a020f0;">do</span> nw = 1, walk_num
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! <span style="color: #b22222;">prepare the actual een table</span>
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<span style="color: #a020f0;">do</span> a = 1, nucl_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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ria_inv = 1.0d0 / en_distance(i, a, nw)
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<span style="color: #a020f0;">do</span> ii = 1, 3
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elnuc_dist_deriv_e(ii, i, a) = (coord_new(i, ii, nw) - coord(a, ii)) * ria_inv
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<span style="color: #a020f0;">end do</span>
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|
elnuc_dist_deriv_e(4, i, a) = 2.0d0 * ria_inv
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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;">do</span> l = 0, cord_num
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kappa_l = - <span style="color: #a020f0;">dble</span>(l) * rescale_factor_kappa_en
|
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|
<span style="color: #a020f0;">do</span> a = 1, nucl_num
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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<span style="color: #a020f0;">do</span> ii = 1, 4
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een_rescaled_n_deriv_e(l, a, ii, i, nw) = kappa_l * elnuc_dist_deriv_e(ii, i, a)
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<span style="color: #a020f0;">end do</span>
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een_rescaled_n_deriv_e(l, a, 4, i, nw) = een_rescaled_n_deriv_e(l, a, 4, i, nw) <span style="color: #a020f0;">&</span>
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|
+ een_rescaled_n_deriv_e(l, a, 1, i, nw) * een_rescaled_n_deriv_e(l, a, 1, i, nw) <span style="color: #a020f0;">&</span>
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+ een_rescaled_n_deriv_e(l, a, 2, i, nw) * een_rescaled_n_deriv_e(l, a, 2, i, nw) <span style="color: #a020f0;">&</span>
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+ een_rescaled_n_deriv_e(l, a, 3, i, nw) * een_rescaled_n_deriv_e(l, a, 3, i, nw)
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<span style="color: #a020f0;">do</span> ii = 1, 4
|
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|
een_rescaled_n_deriv_e(l, a, ii, i, nw) = een_rescaled_n_deriv_e(l, a, ii, i, nw) * <span style="color: #a020f0;">&</span>
|
|
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|
een_rescaled_n(l, a, i, nw)
|
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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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|
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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_factor_een_rescaled_n_deriv_e_f</span>
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|
|
|
</pre>
|
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|
</div>
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|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_factor_een_rescaled_n_deriv_e</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
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|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
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|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
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|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span>,
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|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
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|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_n</span>,
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|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">een_rescaled_n_deriv_e</span> );
|
|
|
|
|
</pre>
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|
|
|
</div>
|
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|
</div>
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|
</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgbc54902" class="outline-4">
|
|
|
|
|
<h4 id="orgbc54902"><span class="section-number-4">2.9.3</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-9-3">
|
|
|
|
|
<div class="org-src-container">
|
2021-09-27 11:32:31 +02:00
|
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
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|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">een_rescaled_n_deriv_e</span>[walk_num][elec_num][4][nucl_num][(cord_num + 1)];
|
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|
|
rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]));
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// <span style="color: #b22222;">value of (0,2,1)</span>
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|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n_deriv_e</span>[0][2][0][0][1]+0.07633444246999128 ) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n_deriv_e</span>[0][3][0][0][1]-0.00033282346259738276) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n_deriv_e</span>[0][4][0][0][1]+0.004775370547333061 ) < 1.e-12);
|
|
|
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|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n_deriv_e</span>[0][3][0][1][2]-0.1362654644223866 ) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n_deriv_e</span>[0][4][0][1][2]+0.0231253431662794 ) < 1.e-12);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">een_rescaled_n_deriv_e</span>[0][5][0][1][2]-0.001593334817691633 ) < 1.e-12);
|
2021-07-08 08:58:56 +02:00
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|
</pre>
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</div>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org6b3d089" class="outline-3">
|
|
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|
<h3 id="org6b3d089"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-2-10">
|
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|
<p>
|
|
|
|
|
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
|
|
|
|
calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|
|
|
|
<code>factor_een_deriv_e</code>.
|
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|
</p>
|
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</div>
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|
2021-12-14 10:45:07 +01:00
|
|
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<div id="outline-container-org5bc7725" class="outline-4">
|
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<h4 id="org5bc7725"><span class="section-number-4">2.10.1</span> Get</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-10-1">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
|
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|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_cord_vect_full</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;">cord_vect_full</span>);
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_lkpm_combined_index</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">lkpm_combined_index</span>);
|
|
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|
</pre>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
|
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<div id="outline-container-org75b9647" class="outline-4">
|
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|
|
<h4 id="org75b9647"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-10-2">
|
2021-12-14 10:45:07 +01:00
|
|
|
<table id="orgc7f309a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
|
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">cord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Order of polynomials</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">dim<sub>cord</sub><sub>vect</sub></td>
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<td class="org-left">out</td>
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<td class="org-left">dimension of cord<sub>vect</sub><sub>full</sub> table</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: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_dim_cord_vect_f</span><span style="color: #000000; background-color: #ffffff;">(context, cord_num, dim_cord_vect)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
|
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
|
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cord_num</span>
|
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|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> dim_cord_vect</span>
|
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|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x</span>
|
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|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, k, l, p, lmax</span>
|
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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>
|
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|
|
info = QMCKL_INVALID_CONTEXT
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
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|
<span style="color: #a020f0;">endif</span>
|
|
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|
|
|
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|
<span style="color: #a020f0;">if</span> (cord_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_2
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
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|
|
<span style="color: #a020f0;">endif</span>
|
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|
|
dim_cord_vect = 0
|
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|
<span style="color: #a020f0;">do</span> p = 2, cord_num
|
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|
<span style="color: #a020f0;">do</span> k = p - 1, 0, -1
|
|
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<span style="color: #a020f0;">if</span> (k <span style="color: #a020f0;">.ne.</span> 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
lmax = p - k
|
|
|
|
|
<span style="color: #a020f0;">else</span>
|
|
|
|
|
lmax = p - k - 2
|
|
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|
|
<span style="color: #a020f0;">endif</span>
|
|
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|
<span style="color: #a020f0;">do</span> l = lmax, 0, -1
|
|
|
|
|
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(p - k - l, 1_8) == 1) <span style="color: #a020f0;">cycle</span>
|
|
|
|
|
dim_cord_vect = dim_cord_vect + 1
|
|
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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_dim_cord_vect_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_dim_cord_vect</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
|
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span> );
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
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|
</div>
|
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|
</div>
|
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|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-orgf123de1" class="outline-4">
|
|
|
|
|
<h4 id="orgf123de1"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-10-3">
|
2021-12-14 10:45:07 +01:00
|
|
|
<table id="org86c13ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
|
|
|
|
|
|
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|
<colgroup>
|
|
|
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<col class="org-left" />
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|
|
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|
|
|
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|
<col class="org-left" />
|
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|
|
|
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|
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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>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">qmckl<sub>context</sub></td>
|
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|
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|
<td class="org-left">context</td>
|
|
|
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<td class="org-left">in</td>
|
|
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<td class="org-left">Global state</td>
|
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">nucl<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of atoms</td>
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</tr>
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<tr>
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|
|
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|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">dim<sub>cord</sub><sub>vect</sub></td>
|
|
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|
<td class="org-left">in</td>
|
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|
<td class="org-left">dimension of cord full table</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
|
|
|
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|
<td class="org-left">type<sub>nucl</sub><sub>num</sub></td>
|
|
|
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<td class="org-left">in</td>
|
|
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<td class="org-left">dimension of cord full table</td>
|
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</tr>
|
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<tr>
|
|
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|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
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|
<td class="org-left">type<sub>nucl</sub><sub>vector</sub>[nucl<sub>num</sub>]</td>
|
|
|
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|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">dimension of cord full table</td>
|
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</tr>
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<tr>
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<td class="org-left">double</td>
|
2021-09-27 11:32:31 +02:00
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<td class="org-left">cord<sub>vector</sub>[dim<sub>cord</sub><sub>vect</sub>][type<sub>nucl</sub><sub>num</sub>]</td>
|
2021-07-08 08:58:56 +02:00
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<td class="org-left">in</td>
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<td class="org-left">dimension of cord full table</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">cord<sub>vect</sub><sub>full</sub>[dim<sub>cord</sub><sub>vect</sub>][nucl<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Full list of coefficients</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">
|
2021-09-27 11:32:31 +02:00
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, </span><span style="color: #a020f0;">&</span>
|
2021-07-08 08:58:56 +02:00
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type_nucl_vector, cord_vector, cord_vect_full) <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;"> nucl_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> dim_cord_vect</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> type_nucl_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> type_nucl_vector(nucl_num)</span>
|
2021-09-27 11:32:31 +02:00
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cord_vector(type_nucl_num, dim_cord_vect)</span>
|
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> cord_vect_full(nucl_num,dim_cord_vect)</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, k, l, nw</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> (nucl_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> (type_nucl_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> (dim_cord_vect <= 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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<span style="color: #a020f0;">do</span> a = 1, nucl_num
|
2021-09-27 11:32:31 +02:00
|
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|
cord_vect_full(a,1:dim_cord_vect) = cord_vector(type_nucl_vector(a),1:dim_cord_vect)
|
2021-07-08 08:58:56 +02:00
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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_cord_vect_full_f</span>
|
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|
</pre>
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</div>
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|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
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|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_cord_vect_full</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">dim_cord_vect</span>,
|
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">type_nucl_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">type_nucl_vector</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">cord_vector</span>,
|
|
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|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">cord_vect_full</span> );
|
|
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|
|
</pre>
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</div>
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</div>
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</div>
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|
2021-12-14 10:45:07 +01:00
|
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|
<div id="outline-container-org0a27f11" class="outline-4">
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|
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<h4 id="org0a27f11"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-10-4">
|
2021-12-14 10:45:07 +01:00
|
|
|
<table id="orgb0ef445" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-07-08 08:58:56 +02:00
|
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<colgroup>
|
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|
|
<col class="org-left" />
|
|
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|
|
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|
|
|
|
<col class="org-left" />
|
|
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|
<col class="org-left" />
|
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|
|
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|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">qmckl<sub>context</sub></td>
|
|
|
|
|
<td class="org-left">context</td>
|
|
|
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|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Global state</td>
|
|
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|
|
</tr>
|
|
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|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">cord<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Order of polynomials</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">dim<sub>cord</sub><sub>vect</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">dimension of cord full table</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">lpkm<sub>combined</sub><sub>index</sub>[4][dim<sub>cord</sub><sub>vect</sub>]</td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Full list of combined indices</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_lkpm_combined_index_f(context, cord_num, dim_cord_vect, </span><span style="color: #a020f0;">&</span>
|
|
|
|
|
lkpm_combined_index) <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;"> cord_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> dim_cord_vect</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> lkpm_combined_index(dim_cord_vect, 4)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, k, l, kk, p, lmax, m</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> (cord_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> (dim_cord_vect <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_3
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
kk = 0
|
|
|
|
|
<span style="color: #a020f0;">do</span> p = 2, cord_num
|
|
|
|
|
<span style="color: #a020f0;">do</span> k = p - 1, 0, -1
|
|
|
|
|
<span style="color: #a020f0;">if</span> (k <span style="color: #a020f0;">.ne.</span> 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
lmax = p - k
|
|
|
|
|
<span style="color: #a020f0;">else</span>
|
|
|
|
|
lmax = p - k - 2
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
<span style="color: #a020f0;">do</span> l = lmax, 0, -1
|
|
|
|
|
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(p - k - l, 1_8) <span style="color: #a020f0;">.eq.</span> 1) <span style="color: #a020f0;">cycle</span>
|
|
|
|
|
m = (p - k - l)/2
|
|
|
|
|
kk = kk + 1
|
|
|
|
|
lkpm_combined_index(kk, 1) = l
|
|
|
|
|
lkpm_combined_index(kk, 2) = k
|
|
|
|
|
lkpm_combined_index(kk, 3) = p
|
|
|
|
|
lkpm_combined_index(kk, 4) = m
|
|
|
|
|
<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_lkpm_combined_index_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
2021-09-14 10:01:20 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_lkpm_combined_index</span> (
|
2021-07-08 08:58:56 +02:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">dim_cord_vect</span>,
|
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">lpkm_combined_index</span> );
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org18d8d84" class="outline-4">
|
|
|
|
|
<h4 id="org18d8d84"><span class="section-number-4">2.10.5</span> Test</h4>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-4" id="text-2-10-5">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
|
|
|
|
//
|
|
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org668b08c" class="outline-3">
|
|
|
|
|
<h3 id="org668b08c"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
2021-07-08 08:58:56 +02:00
|
|
|
<div class="outline-text-3" id="text-2-11">
|
|
|
|
|
<p>
|
|
|
|
|
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
|
|
|
|
using the above prepared tables.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
TODO: write equations.
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-12-14 10:45:07 +01:00
|
|
|
<div id="outline-container-org3f13be6" class="outline-4">
|
|
|
|
|
<h4 id="org3f13be6"><span class="section-number-4">2.11.1</span> Get</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-11-1">
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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_jastrow_factor_een</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;">factor_een</span>);
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org496e89d" class="outline-4">
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<h4 id="org496e89d"><span class="section-number-4">2.11.2</span> Compute</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-11-2">
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<table id="org15c9949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">nucl<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of nucleii</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">cord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">order of polynomials</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">dim<sub>cord</sub><sub>vect</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">dimension of full coefficient vector</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">cord<sub>vect</sub><sub>full</sub>[dim<sub>cord</sub><sub>vect</sub>][nucl<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">full coefficient vector</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">lkpm<sub>combined</sub><sub>index</sub>[4][dim<sub>cord</sub><sub>vect</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">combined indices</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus rescaled</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>n</sub>[walk<sub>num</sub>][elec<sub>num</sub>][nucl<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus rescaled factor</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">factor<sub>een</sub>[walk<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-nucleus jastrow</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_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, </span><span style="color: #a020f0;">&</span>
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cord_vect_full, lkpm_combined_index, <span style="color: #a020f0;">&</span>
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een_rescaled_e, een_rescaled_n, factor_een) <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, elec_num, cord_num, nucl_num, dim_cord_vect</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lkpm_combined_index(dim_cord_vect,4)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cord_vect_full(nucl_num, dim_cord_vect)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> een_rescaled_e(0:cord_num, elec_num, elec_num, 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;"> een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> factor_een(walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, j, l, k, p, m, n, nw</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> accu, accu2, cn</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> (elec_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> (nucl_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> (cord_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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factor_een = 0.0d0
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<span style="color: #a020f0;">do</span> nw =1, walk_num
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<span style="color: #a020f0;">do</span> n = 1, dim_cord_vect
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2021-09-27 11:32:31 +02:00
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l = lkpm_combined_index(n, 1)
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k = lkpm_combined_index(n, 2)
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p = lkpm_combined_index(n, 3)
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m = lkpm_combined_index(n, 4)
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2021-07-08 08:58:56 +02:00
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<span style="color: #a020f0;">do</span> a = 1, nucl_num
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accu2 = 0.0d0
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2021-09-27 11:32:31 +02:00
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cn = cord_vect_full(a, n)
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<span style="color: #a020f0;">do</span> j = 1, elec_num
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accu = 0.0d0
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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2021-09-27 11:32:31 +02:00
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accu = accu + een_rescaled_e(k,i,j,nw) * <span style="color: #a020f0;">&</span>
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een_rescaled_n(m,a,i,nw)
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!<span style="color: #b22222;">if(nw .eq. 1) then</span>
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! <span style="color: #b22222;">print *,l,k,p,m,j,i,een_rescaled_e(k,i,j,nw), een_rescaled_n(m,a,i,nw), accu</span>
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!<span style="color: #b22222;">endif</span>
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<span style="color: #a020f0;">end do</span>
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accu2 = accu2 + accu * een_rescaled_n(m + l,a,j,nw)
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!<span style="color: #b22222;">print *, l,m,nw,accu, accu2, een_rescaled_n(m + l, a, j, nw), cn, factor_een(nw)</span>
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2021-07-08 08:58:56 +02:00
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<span style="color: #a020f0;">end do</span>
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factor_een(nw) = factor_een(nw) + accu2 * cn
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2021-07-08 08:58:56 +02:00
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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_factor_een_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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2021-09-14 10:01:20 +02:00
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_factor_een</span> (
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2021-07-08 08:58:56 +02:00
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">dim_cord_vect</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">cord_vect_full</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">lkpm_combined_index</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_e</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_n</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een</span> );
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orge896f5b" class="outline-4">
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<h4 id="orge896f5b"><span class="section-number-4">2.11.3</span> Test</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-11-3">
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<div class="org-src-container">
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<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
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2021-09-27 11:32:31 +02:00
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<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_jastrow_provided</span>(<span style="color: #a0522d;">context</span>));
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2021-07-08 08:58:56 +02:00
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2021-09-27 11:32:31 +02:00
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">factor_een</span>[walk_num];
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rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_een</span>[0] + 0.37407972141304213) < 1e-12);
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2021-07-08 08:58:56 +02:00
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</pre>
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</div>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orge2d898d" class="outline-3">
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<h3 id="orge2d898d"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-3" id="text-2-12">
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<p>
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Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
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using the above prepared tables.
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</p>
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<p>
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TODO: write equations.
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</p>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org12ea261" class="outline-4">
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<h4 id="org12ea261"><span class="section-number-4">2.12.1</span> Get</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-12-1">
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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_jastrow_factor_een_deriv_e</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;">factor_een_deriv_e</span>);
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-orgeee54df" class="outline-4">
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<h4 id="orgeee54df"><span class="section-number-4">2.12.2</span> Compute</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-12-2">
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2021-12-14 10:45:07 +01:00
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<table id="org7ef34b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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2021-07-08 08:58:56 +02:00
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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">qmckl<sub>context</sub></td>
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<td class="org-left">context</td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">nucl<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of nucleii</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">cord<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">order of polynomials</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">dim<sub>cord</sub><sub>vect</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">dimension of full coefficient vector</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">cord<sub>vect</sub><sub>full</sub>[dim<sub>cord</sub><sub>vect</sub>][nucl<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">full coefficient vector</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">lkpm<sub>combined</sub><sub>index</sub>[4][dim<sub>cord</sub><sub>vect</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">combined indices</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus rescaled</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>n</sub>[walk<sub>num</sub>][elec<sub>num</sub>][nucl<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus rescaled factor</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>e</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][4][elec<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus rescaled</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">een<sub>rescaled</sub><sub>n</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][elec<sub>num</sub>][4][nucl<sub>num</sub>][0:cord<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-nucleus rescaled factor</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">factor<sub>een</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][4][elec<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-nucleus jastrow</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_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, </span><span style="color: #a020f0;">&</span>
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cord_vect_full, lkpm_combined_index, <span style="color: #a020f0;">&</span>
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een_rescaled_e, een_rescaled_n, <span style="color: #a020f0;">&</span>
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een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e) <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, elec_num, cord_num, nucl_num, dim_cord_vect</span>
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2021-09-27 11:32:31 +02:00
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lkpm_combined_index(dim_cord_vect, 4)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> cord_vect_full(nucl_num, dim_cord_vect)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> een_rescaled_e(0:cord_num, elec_num, elec_num, 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;"> een_rescaled_n(0:cord_num, nucl_num, elec_num, 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;"> een_rescaled_e_deriv_e(0:cord_num, elec_num, 4, elec_num, 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;"> een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num)</span>
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2021-07-08 08:58:56 +02:00
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> factor_een_deriv_e(elec_num, 4, walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i, a, j, l, k, p, m, n, nw</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> accu, accu2, cn</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> daccu(1:4), daccu2(1:4)</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> (elec_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> (nucl_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> (cord_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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factor_een_deriv_e = 0.0d0
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<span style="color: #a020f0;">do</span> nw =1, walk_num
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<span style="color: #a020f0;">do</span> n = 1, dim_cord_vect
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2021-09-27 11:32:31 +02:00
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l = lkpm_combined_index(n, 1)
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k = lkpm_combined_index(n, 2)
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p = lkpm_combined_index(n, 3)
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m = lkpm_combined_index(n, 4)
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2021-07-08 08:58:56 +02:00
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<span style="color: #a020f0;">do</span> a = 1, nucl_num
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2021-09-27 11:32:31 +02:00
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cn = cord_vect_full(a, n)
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2021-07-08 08:58:56 +02:00
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<span style="color: #a020f0;">do</span> j = 1, elec_num
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accu = 0.0d0
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accu2 = 0.0d0
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daccu = 0.0d0
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daccu2 = 0.0d0
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<span style="color: #a020f0;">do</span> i = 1, elec_num
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2021-09-27 11:32:31 +02:00
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accu = accu + een_rescaled_e(k, i, j, nw) * <span style="color: #a020f0;">&</span>
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een_rescaled_n(m, a, i, nw)
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accu2 = accu2 + een_rescaled_e(k, i, j, nw) * <span style="color: #a020f0;">&</span>
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een_rescaled_n(m + l, a, i, nw)
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daccu(1:4) = daccu(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * <span style="color: #a020f0;">&</span>
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een_rescaled_n(m, a, i, nw)
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daccu2(1:4) = daccu2(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * <span style="color: #a020f0;">&</span>
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een_rescaled_n(m + l, a, i, nw)
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2021-07-08 08:58:56 +02:00
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<span style="color: #a020f0;">end do</span>
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factor_een_deriv_e(j, 1:4, nw) = factor_een_deriv_e(j, 1:4, nw) + <span style="color: #a020f0;">&</span>
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2021-09-27 11:32:31 +02:00
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(accu * een_rescaled_n_deriv_e(m + l, a, 1:4, j, nw) <span style="color: #a020f0;">&</span>
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+ daccu(1:4) * een_rescaled_n(m + l, a, j, nw) <span style="color: #a020f0;">&</span>
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+ daccu2(1:4) * een_rescaled_n(m, a, j, nw) <span style="color: #a020f0;">&</span>
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+ accu2 * een_rescaled_n_deriv_e(m, a, 1:4, j, nw)) * cn
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2021-07-08 08:58:56 +02:00
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factor_een_deriv_e(j, 4, nw) = factor_een_deriv_e(j, 4, nw) + 2.0d0 * ( <span style="color: #a020f0;">&</span>
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2021-09-27 11:32:31 +02:00
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daccu (1) * een_rescaled_n_deriv_e(m + l, a, 1, j, nw) + <span style="color: #a020f0;">&</span>
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daccu (2) * een_rescaled_n_deriv_e(m + l, a, 2, j, nw) + <span style="color: #a020f0;">&</span>
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daccu (3) * een_rescaled_n_deriv_e(m + l, a, 3, j, nw) + <span style="color: #a020f0;">&</span>
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daccu2(1) * een_rescaled_n_deriv_e(m, a, 1, j, nw ) + <span style="color: #a020f0;">&</span>
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daccu2(2) * een_rescaled_n_deriv_e(m, a, 2, j, nw ) + <span style="color: #a020f0;">&</span>
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daccu2(3) * een_rescaled_n_deriv_e(m, a, 3, j, nw ) ) * cn
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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_factor_een_deriv_e_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_factor_een_deriv_e</span> (
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">cord_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">dim_cord_vect</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">cord_vect_full</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">lkpm_combined_index</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_e</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_n</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_e_deriv_e</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">een_rescaled_n_deriv_e</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een_deriv_e</span> );
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</pre>
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</div>
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</div>
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</div>
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2021-12-14 10:45:07 +01:00
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<div id="outline-container-org41a04f7" class="outline-4">
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<h4 id="org41a04f7"><span class="section-number-4">2.12.3</span> Test</h4>
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2021-07-08 08:58:56 +02:00
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<div class="outline-text-4" id="text-2-12-3">
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<div class="org-src-container">
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2021-09-27 11:32:31 +02:00
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<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
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<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_jastrow_provided</span>(<span style="color: #a0522d;">context</span>));
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">factor_een_deriv_e</span>[walk_num][elec_num];
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rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0]));
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2021-07-08 08:58:56 +02:00
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2021-09-27 11:32:31 +02:00
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<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">factor_een_deriv_e</span>[0][0] + 0.0005481671107226865) < 1e-12);
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2021-07-08 08:58:56 +02:00
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</pre>
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</div>
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</div>
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</div>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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2021-12-14 10:45:07 +01:00
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<p class="date">Created: 2021-12-14 Tue 09:44</p>
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2021-07-08 08:58:56 +02:00
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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