TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-01 10:55:36 +02:00
Code Issues Projects Releases Wiki Activity
b6a45d2f96
qmckl/qmckl_electron.html

1556 lines
67 KiB
HTML
Raw Blame History

<?xml version="1.0" encoding="utf-8"?>
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2024-02-26 Mon 08:24 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Electrons</title>
<meta name="generator" content="Org mode" />
<meta name="author" content="TREX CoE" />
<style type="text/css">
<!--/*--><![CDATA[/*><!--*/
.title { text-align: center;
margin-bottom: .2em; }
.subtitle { text-align: center;
font-size: medium;
font-weight: bold;
margin-top:0; }
.todo { font-family: monospace; color: red; }
.done { font-family: monospace; color: green; }
.priority { font-family: monospace; color: orange; }
.tag { background-color: #eee; font-family: monospace;
padding: 2px; font-size: 80%; font-weight: normal; }
.timestamp { color: #bebebe; }
.timestamp-kwd { color: #5f9ea0; }
.org-right { margin-left: auto; margin-right: 0px; text-align: right; }
.org-left { margin-left: 0px; margin-right: auto; text-align: left; }
.org-center { margin-left: auto; margin-right: auto; text-align: center; }
.underline { text-decoration: underline; }
#postamble p, #preamble p { font-size: 90%; margin: .2em; }
p.verse { margin-left: 3%; }
pre {
border: 1px solid #ccc;
box-shadow: 3px 3px 3px #eee;
padding: 8pt;
font-family: monospace;
overflow: auto;
margin: 1.2em;
}
pre.src {
position: relative;
overflow: visible;
padding-top: 1.2em;
}
pre.src:before {
display: none;
position: absolute;
background-color: white;
top: -10px;
right: 10px;
padding: 3px;
border: 1px solid black;
}
pre.src:hover:before { display: inline;}
/* Languages per Org manual */
pre.src-asymptote:before { content: 'Asymptote'; }
pre.src-awk:before { content: 'Awk'; }
pre.src-C:before { content: 'C'; }
/* pre.src-C++ doesn't work in CSS */
pre.src-clojure:before { content: 'Clojure'; }
pre.src-css:before { content: 'CSS'; }
pre.src-D:before { content: 'D'; }
pre.src-ditaa:before { content: 'ditaa'; }
pre.src-dot:before { content: 'Graphviz'; }
pre.src-calc:before { content: 'Emacs Calc'; }
pre.src-emacs-lisp:before { content: 'Emacs Lisp'; }
pre.src-fortran:before { content: 'Fortran'; }
pre.src-gnuplot:before { content: 'gnuplot'; }
pre.src-haskell:before { content: 'Haskell'; }
pre.src-hledger:before { content: 'hledger'; }
pre.src-java:before { content: 'Java'; }
pre.src-js:before { content: 'Javascript'; }
pre.src-latex:before { content: 'LaTeX'; }
pre.src-ledger:before { content: 'Ledger'; }
pre.src-lisp:before { content: 'Lisp'; }
pre.src-lilypond:before { content: 'Lilypond'; }
pre.src-lua:before { content: 'Lua'; }
pre.src-matlab:before { content: 'MATLAB'; }
pre.src-mscgen:before { content: 'Mscgen'; }
pre.src-ocaml:before { content: 'Objective Caml'; }
pre.src-octave:before { content: 'Octave'; }
pre.src-org:before { content: 'Org mode'; }
pre.src-oz:before { content: 'OZ'; }
pre.src-plantuml:before { content: 'Plantuml'; }
pre.src-processing:before { content: 'Processing.js'; }
pre.src-python:before { content: 'Python'; }
pre.src-R:before { content: 'R'; }
pre.src-ruby:before { content: 'Ruby'; }
pre.src-sass:before { content: 'Sass'; }
pre.src-scheme:before { content: 'Scheme'; }
pre.src-screen:before { content: 'Gnu Screen'; }
pre.src-sed:before { content: 'Sed'; }
pre.src-sh:before { content: 'shell'; }
pre.src-sql:before { content: 'SQL'; }
pre.src-sqlite:before { content: 'SQLite'; }
/* additional languages in org.el's org-babel-load-languages alist */
pre.src-forth:before { content: 'Forth'; }
pre.src-io:before { content: 'IO'; }
pre.src-J:before { content: 'J'; }
pre.src-makefile:before { content: 'Makefile'; }
pre.src-maxima:before { content: 'Maxima'; }
pre.src-perl:before { content: 'Perl'; }
pre.src-picolisp:before { content: 'Pico Lisp'; }
pre.src-scala:before { content: 'Scala'; }
pre.src-shell:before { content: 'Shell Script'; }
pre.src-ebnf2ps:before { content: 'ebfn2ps'; }
/* additional language identifiers per "defun org-babel-execute"
in ob-*.el */
pre.src-cpp:before { content: 'C++'; }
pre.src-abc:before { content: 'ABC'; }
pre.src-coq:before { content: 'Coq'; }
pre.src-groovy:before { content: 'Groovy'; }
/* additional language identifiers from org-babel-shell-names in
ob-shell.el: ob-shell is the only babel language using a lambda to put
the execution function name together. */
pre.src-bash:before { content: 'bash'; }
pre.src-csh:before { content: 'csh'; }
pre.src-ash:before { content: 'ash'; }
pre.src-dash:before { content: 'dash'; }
pre.src-ksh:before { content: 'ksh'; }
pre.src-mksh:before { content: 'mksh'; }
pre.src-posh:before { content: 'posh'; }
/* Additional Emacs modes also supported by the LaTeX listings package */
pre.src-ada:before { content: 'Ada'; }
pre.src-asm:before { content: 'Assembler'; }
pre.src-caml:before { content: 'Caml'; }
pre.src-delphi:before { content: 'Delphi'; }
pre.src-html:before { content: 'HTML'; }
pre.src-idl:before { content: 'IDL'; }
pre.src-mercury:before { content: 'Mercury'; }
pre.src-metapost:before { content: 'MetaPost'; }
pre.src-modula-2:before { content: 'Modula-2'; }
pre.src-pascal:before { content: 'Pascal'; }
pre.src-ps:before { content: 'PostScript'; }
pre.src-prolog:before { content: 'Prolog'; }
pre.src-simula:before { content: 'Simula'; }
pre.src-tcl:before { content: 'tcl'; }
pre.src-tex:before { content: 'TeX'; }
pre.src-plain-tex:before { content: 'Plain TeX'; }
pre.src-verilog:before { content: 'Verilog'; }
pre.src-vhdl:before { content: 'VHDL'; }
pre.src-xml:before { content: 'XML'; }
pre.src-nxml:before { content: 'XML'; }
/* add a generic configuration mode; LaTeX export needs an additional
(add-to-list 'org-latex-listings-langs '(conf " ")) in .emacs */
pre.src-conf:before { content: 'Configuration File'; }
table { border-collapse:collapse; }
caption.t-above { caption-side: top; }
caption.t-bottom { caption-side: bottom; }
td, th { vertical-align:top; }
th.org-right { text-align: center; }
th.org-left { text-align: center; }
th.org-center { text-align: center; }
td.org-right { text-align: right; }
td.org-left { text-align: left; }
td.org-center { text-align: center; }
dt { font-weight: bold; }
.footpara { display: inline; }
.footdef { margin-bottom: 1em; }
.figure { padding: 1em; }
.figure p { text-align: center; }
.equation-container {
display: table;
text-align: center;
width: 100%;
}
.equation {
vertical-align: middle;
}
.equation-label {
display: table-cell;
text-align: right;
vertical-align: middle;
}
.inlinetask {
padding: 10px;
border: 2px solid gray;
margin: 10px;
background: #ffffcc;
}
#org-div-home-and-up
{ text-align: right; font-size: 70%; white-space: nowrap; }
textarea { overflow-x: auto; }
.linenr { font-size: smaller }
.code-highlighted { background-color: #ffff00; }
.org-info-js_info-navigation { border-style: none; }
#org-info-js_console-label
{ font-size: 10px; font-weight: bold; white-space: nowrap; }
.org-info-js_search-highlight
{ background-color: #ffff00; color: #000000; font-weight: bold; }
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
/**
*
* @source: org-info.js
*
* @licstart The following is the entire license notice for the
* JavaScript code in org-info.js.
*
* Copyright (C) 2012-2020 Free Software Foundation, Inc.
*
*
* The JavaScript code in this tag is free software: you can
* redistribute it and/or modify it under the terms of the GNU
* General Public License (GNU GPL) as published by the Free Software
* Foundation, either version 3 of the License, or (at your option)
* any later version. The code is distributed WITHOUT ANY WARRANTY;
* without even the implied warranty of MERCHANTABILITY or FITNESS
* FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
*
* As additional permission under GNU GPL version 3 section 7, you
* may distribute non-source (e.g., minimized or compacted) forms of
* that code without the copy of the GNU GPL normally required by
* section 4, provided you include this license notice and a URL
* through which recipients can access the Corresponding Source.
*
* @licend The above is the entire license notice
* for the JavaScript code in org-info.js.
*
*/
</script>
<script type="text/javascript">
/*
@licstart The following is the entire license notice for the
JavaScript code in this tag.
Copyright (C) 2012-2020 Free Software Foundation, Inc.
The JavaScript code in this tag is free software: you can
redistribute it and/or modify it under the terms of the GNU
General Public License (GNU GPL) as published by the Free Software
Foundation, either version 3 of the License, or (at your option)
any later version. The code is distributed WITHOUT ANY WARRANTY;
without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
As additional permission under GNU GPL version 3 section 7, you
may distribute non-source (e.g., minimized or compacted) forms of
that code without the copy of the GNU GPL normally required by
section 4, provided you include this license notice and a URL
through which recipients can access the Corresponding Source.
@licend The above is the entire license notice
for the JavaScript code in this tag.
*/
<!--/*--><![CDATA[/*><!--*/
org_html_manager.set("TOC_DEPTH", "4");
org_html_manager.set("LINK_HOME", "index.html");
org_html_manager.set("LINK_UP", "");
org_html_manager.set("LOCAL_TOC", "1");
org_html_manager.set("VIEW_BUTTONS", "0");
org_html_manager.set("MOUSE_HINT", "underline");
org_html_manager.set("FIXED_TOC", "0");
org_html_manager.set("TOC", "1");
org_html_manager.set("VIEW", "info");
org_html_manager.setup(); // activate after the parameters are set
/*]]>*///-->
</script>
<script type="text/javascript">
/*
@licstart The following is the entire license notice for the
JavaScript code in this tag.
Copyright (C) 2012-2020 Free Software Foundation, Inc.
The JavaScript code in this tag is free software: you can
redistribute it and/or modify it under the terms of the GNU
General Public License (GNU GPL) as published by the Free Software
Foundation, either version 3 of the License, or (at your option)
any later version. The code is distributed WITHOUT ANY WARRANTY;
without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
As additional permission under GNU GPL version 3 section 7, you
may distribute non-source (e.g., minimized or compacted) forms of
that code without the copy of the GNU GPL normally required by
section 4, provided you include this license notice and a URL
through which recipients can access the Corresponding Source.
@licend The above is the entire license notice
for the JavaScript code in this tag.
*/
<!--/*--><![CDATA[/*><!--*/
function CodeHighlightOn(elem, id)
{
var target = document.getElementById(id);
if(null != target) {
elem.cacheClassElem = elem.className;
elem.cacheClassTarget = target.className;
target.className = "code-highlighted";
elem.className = "code-highlighted";
}
}
function CodeHighlightOff(elem, id)
{
var target = document.getElementById(id);
if(elem.cacheClassElem)
elem.className = elem.cacheClassElem;
if(elem.cacheClassTarget)
target.className = elem.cacheClassTarget;
}
/*]]>*///-->
</script>
<script type="text/x-mathjax-config">
MathJax.Hub.Config({
displayAlign: "center",
displayIndent: "0em",
"HTML-CSS": { scale: 100,
linebreaks: { automatic: "false" },
webFont: "TeX"
},
SVG: {scale: 100,
linebreaks: { automatic: "false" },
font: "TeX"},
NativeMML: {scale: 100},
TeX: { equationNumbers: {autoNumber: "AMS"},
MultLineWidth: "85%",
TagSide: "right",
TagIndent: ".8em"
}
});
</script>
<script type="text/javascript"
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS_HTML"></script>
</head>
<body>
<div id="org-div-home-and-up">
<a accesskey="h" href=""> UP </a>
|
<a accesskey="H" href="index.html"> HOME </a>
</div><div id="content">
<h1 class="title">Electrons</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org7010f96">1. Context</a>
<ul>
<li><a href="#org212cb64">1.1. Data structure</a></li>
<li><a href="#org91a6baa">1.2. Initialization functions</a></li>
<li><a href="#org66527ad">1.3. Access functions</a>
<ul>
<li><a href="#orgb0848f4">1.3.1. Number of electrons</a></li>
<li><a href="#orga5a17fb">1.3.2. Number of walkers</a></li>
<li><a href="#org16d115e">1.3.3. Electron coordinates</a></li>
</ul>
</li>
<li><a href="#orgf5afb65">1.4. Test</a></li>
</ul>
</li>
<li><a href="#org07d19e4">2. Computation</a>
<ul>
<li><a href="#orgc478629">2.1. Electron-electron distances</a>
<ul>
<li><a href="#orgcd21980">2.1.1. Get</a></li>
<li><a href="#org2489026">2.1.2. Compute</a></li>
<li><a href="#orgbe37215">2.1.3. Test</a></li>
</ul>
</li>
<li><a href="#org917a94d">2.2. Electron-electron potential</a>
<ul>
<li><a href="#org40150fc">2.2.1. Get</a></li>
<li><a href="#org9ebdee0">2.2.2. Compute</a></li>
<li><a href="#orgf4604c1">2.2.3. Test</a></li>
</ul>
</li>
<li><a href="#orgc1f372c">2.3. Electron-nucleus distances</a>
<ul>
<li><a href="#org4367135">2.3.1. Get</a></li>
<li><a href="#org354a42b">2.3.2. Compute</a></li>
<li><a href="#orgbab3fd7">2.3.3. Test</a></li>
</ul>
</li>
<li><a href="#orge11eaec">2.4. Electron-nucleus potential</a>
<ul>
<li><a href="#org0d77252">2.4.1. Get</a></li>
<li><a href="#orgfb08479">2.4.2. Compute</a></li>
<li><a href="#org2812ec4">2.4.3. Test</a></li>
</ul>
</li>
<li><a href="#org05eb7d7">2.5. Generate initial coordinates</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org7010f96" class="outline-2">
<h2 id="org7010f96"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following data stored in the context:
</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>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>uninitialized</code></td>
<td class="org-left"><code>int32_t</code></td>
<td class="org-left">Keeps bit set for uninitialized data</td>
</tr>
<tr>
<td class="org-left"><code>num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Total number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>up_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Number of up-spin electrons</td>
</tr>
<tr>
<td class="org-left"><code>down_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Number of down-spin electrons</td>
</tr>
<tr>
<td class="org-left"><code>provided</code></td>
<td class="org-left"><code>bool</code></td>
<td class="org-left">If true, <code>electron</code> is valid</td>
</tr>
<tr>
<td class="org-left"><code>walker</code></td>
<td class="org-left"><code>qmckl_point</code></td>
<td class="org-left">Current set of walkers</td>
</tr>
<tr>
<td class="org-left"><code>walker_old</code></td>
<td class="org-left"><code>qmckl_point</code></td>
<td class="org-left">Previous set of walkers</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>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>ee_distance</code></td>
<td class="org-left"><code>double[walker.num][num][num]</code></td>
<td class="org-left">Electron-electron distances</td>
</tr>
<tr>
<td class="org-left"><code>ee_distance_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Last modification date of the electron-electron distances</td>
</tr>
<tr>
<td class="org-left"><code>en_distance</code></td>
<td class="org-left"><code>double[num][nucl_num]</code></td>
<td class="org-left">Electron-nucleus distances</td>
</tr>
<tr>
<td class="org-left"><code>en_distance_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Last modification date of the electron-electron distances</td>
</tr>
<tr>
<td class="org-left"><code>ee_potential</code></td>
<td class="org-left"><code>double[walker.num]</code></td>
<td class="org-left">Electron-electron potential energy</td>
</tr>
<tr>
<td class="org-left"><code>ee_potential_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Last modification date of the electron-electron potential</td>
</tr>
<tr>
<td class="org-left"><code>en_potential</code></td>
<td class="org-left"><code>double[walker.num]</code></td>
<td class="org-left">Electron-nucleus potential energy</td>
</tr>
<tr>
<td class="org-left"><code>en_potential_date</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Date when the electron-nucleus potential energy was computed</td>
</tr>
</tbody>
</table>
</div>
<div id="outline-container-org212cb64" class="outline-3">
<h3 id="org212cb64"><span class="section-number-3">1.1</span> Data structure</h3>
<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_walker_struct</span> {
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
<span style="color: #228b22;">qmckl_point_struct</span> <span style="color: #a0522d;">point</span>;
} <span style="color: #228b22;">qmckl_walker</span>;
<span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
<span style="color: #228b22;">qmckl_walker</span> <span style="color: #a0522d;">walker</span>;
<span style="color: #228b22;">qmckl_walker</span> <span style="color: #a0522d;">walker_old</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">ee_distance_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">en_distance_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">ee_potential_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">en_potential_date</span>;
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>;
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>;
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_potential</span>;
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_potential</span>;
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
} <span style="color: #228b22;">qmckl_electron_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_electron</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_electron</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>*) context;
assert (ctx != <span style="color: #008b8b;">NULL</span>);
ctx-&gt;electron.uninitialized = (1 &lt;&lt; 1) - 1;
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_electron_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-org91a6baa" class="outline-3">
<h3 id="org91a6baa"><span class="section-number-3">1.2</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-2">
<p>
To set the data relative to the electrons in the context, the
following functions need to be called. When the data structure is
initialized, the internal <code>coord_new</code> and <code>coord_old</code> arrays are
both not allocated.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
<p>
To set the number of electrons, we give the number of up-spin and
down-spin electrons to the context and we set the number of walkers.
</p>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_electron_num</span>(context, alpha, beta) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> alpha</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> beta</span>
<span style="color: #a020f0;">end function</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
<p>
The following function sets the electron coordinates of all the
walkers. When this is done, the pointers to the old and new sets
of coordinates are swapped, and the new coordinates are
overwritten. This can be done only when the data relative to
electrons have been set.
</p>
<p>
<code>size_max</code> should be equal equal or geater than <code>elec_num *
walker.num * 3</code>, to be symmetric with <code>qmckl_get_electron_coord</code>.
</p>
<p>
Important: changing the electron coordinates increments the date
in the context.
</p>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span>(context, transp, walk_num, coord, size_max) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">real</span>(<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(*)</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
<span style="color: #a020f0;">end function</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-org66527ad" class="outline-3">
<h3 id="org66527ad"><span class="section-number-3">1.3</span> Access functions</h3>
<div class="outline-text-3" id="text-1-3">
<p>
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
successfully retrieved. It returnes <code>QMCKL_INVALID_CONTEXT</code> when
the context is not a valid context, and <code>QMCKL_NOT_PROVIDED</code> when
the data has not been provided. If the function returns
successfully, the variable pointed by the pointer given in argument
contains the requested data. Otherwise, this variable is untouched.
</p>
</div>
<div id="outline-container-orgb0848f4" class="outline-4">
<h4 id="orgb0848f4"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
</div>
<div id="outline-container-orga5a17fb" class="outline-4">
<h4 id="orga5a17fb"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
<div class="outline-text-4" id="text-1-3-2">
<p>
A walker is a set of electron coordinates that are arguments of
the wave function. <code>walk_num</code> is the number of walkers.
</p>
</div>
</div>
<div id="outline-container-org16d115e" class="outline-4">
<h4 id="org16d115e"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
<div class="outline-text-4" id="text-1-3-3">
<p>
Returns the current electron coordinates. The pointer is assumed
to point on a memory block of size <code>size_max</code> &ge; <code>3 * elec_num * walker.num</code>.
The order of the indices is:
</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>
<thead>
<tr>
<th scope="col" class="org-left">&#xa0;</th>
<th scope="col" class="org-left">Normal</th>
<th scope="col" class="org-left">Transposed</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left">C</td>
<td class="org-left"><code>[walker.num*elec_num][3]</code></td>
<td class="org-left"><code>[3][walker.num*elec_num]</code></td>
</tr>
<tr>
<td class="org-left">Fortran</td>
<td class="org-left"><code>(3,walker.num*elec_num)</code></td>
<td class="org-left"><code>(walker.num*elec_num, 3)</code></td>
</tr>
</tbody>
</table>
<p>
As the <code>walker</code> attribute is equal to <code>points</code>, returning the
current electron coordinates is equivalent to returning the
current points.
</p>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_get_electron_coord</span>(context, transp, coord, size_max) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
<span style="color: #228b22;">real</span>(<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(*)</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
<span style="color: #a020f0;">end function</span>
<span style="color: #a020f0;">end interface</span>
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-orgf5afb65" class="outline-3">
<h3 id="orgf5afb65"><span class="section-number-3">1.4</span> Test</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span> = chbrclf_walk_num;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span> = chbrclf_elec_num;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_up_num</span> = chbrclf_elec_up_num;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_dn_num</span> = chbrclf_elec_dn_num;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">charge</span> = chbrclf_charge;
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &amp;(chbrclf_nucl_coord[0][0]);
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">elec_coord</span> = &amp;(chbrclf_elec_coord[0][0][0]);
/* <span style="color: #b22222;">---</span> */
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
assert(!qmckl_electron_provided(context));
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
rc = qmckl_get_electron_num (context, &amp;n);
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_get_electron_up_num (context, &amp;n);
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_get_electron_down_num (context, &amp;n);
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
rc = qmckl_get_electron_up_num (context, &amp;n);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #0000ff;">assert</span>(n == elec_up_num);
rc = qmckl_get_electron_down_num (context, &amp;n);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #0000ff;">assert</span>(n == elec_dn_num);
rc = qmckl_get_electron_num (context, &amp;n);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #0000ff;">assert</span>(n == elec_num);
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">w</span> = 0;
rc = qmckl_get_electron_walk_num (context, &amp;w);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #0000ff;">assert</span>(w == 0);
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
rc = qmckl_set_electron_coord (context, <span style="color: #8b2252;">'N'</span>, walk_num, elec_coord, walk_num*elec_num*3);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
rc = qmckl_get_electron_walk_num (context, &amp;w);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #0000ff;">assert</span>(w == walk_num);
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">elec_coord2</span>[walk_num*3*elec_num];
rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>, elec_coord2, walk_num*3*elec_num);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;3*elec_num*walk_num ; ++i) {
printf(<span style="color: #8b2252;">"%f %f\n"</span>, elec_coord[i], elec_coord2[i]);
assert( elec_coord[i] == elec_coord2[i] );
}
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-org07d19e4" class="outline-2">
<h2 id="org07d19e4"><span class="section-number-2">2</span> Computation</h2>
<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>
<div id="outline-container-orgc478629" class="outline-3">
<h3 id="orgc478629"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
<div class="outline-text-3" id="text-2-1">
</div>
<div id="outline-container-orgcd21980" class="outline-4">
<h4 id="orgcd21980"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-org2489026" class="outline-4">
<h4 id="org2489026"><span class="section-number-4">2.1.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-1-2">
<table id="org934e761" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>elec_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>coord</code></td>
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Electron coordinates</td>
</tr>
<tr>
<td class="org-left"><code>ee_distance</code></td>
<td class="org-left"><code>double[walk_num][elec_num][elec_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Electron-electron distances</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_ee_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, elec_num, walk_num, coord, ee_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,walk_num,3)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k, i, j</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (elec_num &lt;= 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> (walk_num &lt;= 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;">do</span> k=1,walk_num
info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&amp;</span>
coord(1,k,1), elec_num * walk_num, <span style="color: #a020f0;">&amp;</span>
coord(1,k,1), elec_num * walk_num, <span style="color: #a020f0;">&amp;</span>
ee_distance(1,1,k), elec_num)
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
<span style="color: #a020f0;">exit</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_f</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-orgbe37215" class="outline-4">
<h4 id="orgbe37215"><span class="section-number-4">2.1.3</span> Test</h4>
<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>));
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance</span>[walk_num * elec_num * elec_num];
rc = qmckl_get_electron_ee_distance(context, ee_distance);
// <span style="color: #b22222;">(e1,e2,w)</span>
// <span style="color: #b22222;">(0,0,0) == 0.</span>
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[0] == 0.);
// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[1] == ee_distance[elec_num]);
// <span style="color: #b22222;">value of (1,0,0)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance</span>[1]-7.152322512964209) &lt; 1.e-12);
// <span style="color: #b22222;">(0,0,1) == 0.</span>
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num] == 0.);
// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
// <span style="color: #b22222;">value of (1,0,1)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num+1]-6.5517646321055665) &lt; 1.e-12);
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-org917a94d" class="outline-3">
<h3 id="org917a94d"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
<div class="outline-text-3" id="text-2-2">
<p>
<code>ee_potential</code> is given by
</p>
<p>
\[
\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j>i}^{N_e}\frac{1}{r_{ij}}
\]
</p>
<p>
where \(\mathcal{V}_{ee}\) is the <code>ee</code> potential and \[r_{ij}\] the <code>ee</code>
distance.
</p>
</div>
<div id="outline-container-org40150fc" class="outline-4">
<h4 id="org40150fc"><span class="section-number-4">2.2.1</span> Get</h4>
<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_electron_ee_potential</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;">ee_potential</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-org9ebdee0" class="outline-4">
<h4 id="org9ebdee0"><span class="section-number-4">2.2.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-2-2">
<table id="orgdd7aeff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>elec_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>ee_distance</code></td>
<td class="org-left"><code>double[walk_num][elec_num][elec_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Electron-electron distances</td>
</tr>
<tr>
<td class="org-left"><code>ee_potential</code></td>
<td class="org-left"><code>double[walk_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Electron-electron potential</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_ee_potential_f(context, elec_num, walk_num, </span><span style="color: #a020f0;">&amp;</span>
ee_distance, ee_potential) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_potential(walk_num)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> nw, i, j</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (elec_num &lt;= 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> (walk_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
ee_potential = 0.0d0
<span style="color: #a020f0;">do</span> nw=1,walk_num
<span style="color: #a020f0;">do</span> j=2,elec_num
<span style="color: #a020f0;">do</span> i=1,j-1
<span style="color: #a020f0;">if</span> (dabs(ee_distance(i,j,nw)) &gt; 1e-5) <span style="color: #a020f0;">then</span>
ee_potential(nw) = ee_potential(nw) + 1.0d0/(ee_distance(i,j,nw))
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_potential_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ee_potential</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</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;">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;">ee_potential</span> );
</pre>
</div>
</div>
</div>
<div id="outline-container-orgf4604c1" class="outline-4">
<h4 id="orgf4604c1"><span class="section-number-4">2.2.3</span> Test</h4>
<div class="outline-text-4" id="text-2-2-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
rc = qmckl_get_electron_ee_potential(context, &amp;(ee_potential[0]));
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-orgc1f372c" class="outline-3">
<h3 id="orgc1f372c"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
<div class="outline-text-3" id="text-2-3">
</div>
<div id="outline-container-org4367135" class="outline-4">
<h4 id="org4367135"><span class="section-number-4">2.3.1</span> Get</h4>
<div class="outline-text-4" id="text-2-3-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-org354a42b" class="outline-4">
<h4 id="org354a42b"><span class="section-number-4">2.3.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-3-2">
<table id="orgb2bfd1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>point_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of points</td>
</tr>
<tr>
<td class="org-left"><code>nucl_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of nuclei</td>
</tr>
<tr>
<td class="org-left"><code>elec_coord</code></td>
<td class="org-left"><code>double[3][point_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Electron coordinates</td>
</tr>
<tr>
<td class="org-left"><code>nucl_coord</code></td>
<td class="org-left"><code>double[3][nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Nuclear coordinates</td>
</tr>
<tr>
<td class="org-left"><code>en_distance</code></td>
<td class="org-left"><code>double[point_num][nucl_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Electron-nucleus distances</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_en_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, point_num, nucl_num, elec_coord, nucl_coord, en_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&amp;</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;"> point_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(point_num,3)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance(nucl_num,point_num)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (point_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_2
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (nucl_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, nucl_num, point_num, <span style="color: #a020f0;">&amp;</span>
nucl_coord, nucl_num, <span style="color: #a020f0;">&amp;</span>
elec_coord, point_num, <span style="color: #a020f0;">&amp;</span>
en_distance, nucl_num)
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_distance_f</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-orgbab3fd7" class="outline-4">
<h4 id="orgbab3fd7"><span class="section-number-4">2.3.3</span> Test</h4>
<div class="outline-text-4" id="text-2-3-3">
<div class="org-src-container">
<pre class="src src-c">
assert(!qmckl_nucleus_provided(context));
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
rc = qmckl_set_nucleus_num (context, nucl_num);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
rc = qmckl_set_nucleus_charge (context, charge, nucl_num);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord, 3*nucl_num);
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance</span>[walk_num][elec_num][nucl_num];
rc = qmckl_get_electron_en_distance(context, &amp;(en_distance[0][0][0]));
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
// <span style="color: #b22222;">(1,1,1)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][0][0] - 7.546738741619978) &lt; 1.e-12);
// <span style="color: #b22222;">(1,2,1)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][0][1] - 8.77102435246984) &lt; 1.e-12);
// <span style="color: #b22222;">(2,1,1)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][1][0] - 3.698922010513608) &lt; 1.e-12);
// <span style="color: #b22222;">(1,1,2)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][0][0] - 5.824059436060509) &lt; 1.e-12);
// <span style="color: #b22222;">(1,2,2)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][0][1] - 7.080482110317645) &lt; 1.e-12);
// <span style="color: #b22222;">(2,1,2)</span>
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][1][0] - 3.1804527583077356) &lt; 1.e-12);
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-orge11eaec" class="outline-3">
<h3 id="orge11eaec"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
<div class="outline-text-3" id="text-2-4">
<p>
<code>en_potential</code> stores the <code>en</code> potential energy
</p>
<p>
\[
\mathcal{V}_{en} = -\sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
\]
</p>
<p>
where \(\mathcal{V}_{en}\) is the <code>en</code> potential, \[r_{iA}\] the <code>en</code>
distance and \[Z_A\] is the nuclear charge.
</p>
</div>
<div id="outline-container-org0d77252" class="outline-4">
<h4 id="org0d77252"><span class="section-number-4">2.4.1</span> Get</h4>
<div class="outline-text-4" id="text-2-4-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</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;">en_potential</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-orgfb08479" class="outline-4">
<h4 id="orgfb08479"><span class="section-number-4">2.4.2</span> Compute</h4>
<div class="outline-text-4" id="text-2-4-2">
<table id="orge4ead82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>elec_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>nucl_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of nuclei</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>charge</code></td>
<td class="org-left"><code>double[nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">charge of nucleus</td>
</tr>
<tr>
<td class="org-left"><code>en_distance</code></td>
<td class="org-left"><code>double[walk_num][elec_num][nucl_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Electron-electron distances</td>
</tr>
<tr>
<td class="org-left"><code>en_potential</code></td>
<td class="org-left"><code>double[walk_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Electron-electron potential</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, </span><span style="color: #a020f0;">&amp;</span>
charge, en_distance, en_potential) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> charge(nucl_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance(nucl_num,elec_num,walk_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_potential(walk_num)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> nw, i, j</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (elec_num &lt;= 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> (walk_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
en_potential = 0.0d0
<span style="color: #a020f0;">do</span> nw=1,walk_num
<span style="color: #a020f0;">do</span> i=1,elec_num
<span style="color: #a020f0;">do</span> j=1,nucl_num
<span style="color: #a020f0;">if</span> (dabs(en_distance(j,i,nw)) &gt; 1.d-6) <span style="color: #a020f0;">then</span>
en_potential(nw) = en_potential(nw) - charge(j)/(en_distance(j,i,nw))
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_potential_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_en_potential</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</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;">double</span>* <span style="color: #a0522d;">charge</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span> );
</pre>
</div>
</div>
</div>
<div id="outline-container-org2812ec4" class="outline-4">
<h4 id="org2812ec4"><span class="section-number-4">2.4.3</span> Test</h4>
<div class="outline-text-4" id="text-2-4-3">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
rc = qmckl_get_electron_en_potential(context, &amp;(en_potential[0]));
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
</pre>
</div>
</div>
</div>
</div>
<div id="outline-container-org05eb7d7" class="outline-3">
<h3 id="org05eb7d7"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2024-02-26 Mon 08:24</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>
</html>
Reference in New Issue View Git Blame Copy Permalink