mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-03 12:43:57 +01:00
702 lines
29 KiB
HTML
702 lines
29 KiB
HTML
<?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>
|
|
<!-- 2021-05-12 Wed 00:49 -->
|
|
<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; }
|
|
.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) 2012-2019 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) 2012-2019 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) 2012-2019 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>
|
|
</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="#org33b3e0e">1. Context</a>
|
|
<ul>
|
|
<li><a href="#orga9ca44a">1.1. Data structure</a></li>
|
|
<li><a href="#orgf6f6e2c">1.2. Access functions</a></li>
|
|
<li><a href="#org7725a8a">1.3. Initialization functions</a></li>
|
|
<li><a href="#orgfe4369a">1.4. Test</a></li>
|
|
</ul>
|
|
</li>
|
|
<li><a href="#orga9a83ad">2. Computation</a>
|
|
<ul>
|
|
<li><a href="#orgd30c1c0">2.1. Electron-electron distances</a>
|
|
<ul>
|
|
<li><a href="#org5ba1cf8">2.1.1. Get</a></li>
|
|
<li><a href="#org5331570">2.1.2. Compute</a></li>
|
|
<li><a href="#orgbf18ad8">2.1.3. Test</a></li>
|
|
</ul>
|
|
</li>
|
|
</ul>
|
|
</li>
|
|
</ul>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org33b3e0e" class="outline-2">
|
|
<h2 id="org33b3e0e"><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>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>uninitialized</code></td>
|
|
<td class="org-left">int32<sub>t</sub></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">int64<sub>t</sub></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">int64<sub>t</sub></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">int64<sub>t</sub></td>
|
|
<td class="org-left">Number of down-spin electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
<td class="org-left">Number of walkers</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>provided</code></td>
|
|
<td class="org-left">bool</td>
|
|
<td class="org-left">If true, <code>electron</code> is valid</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord_new</code></td>
|
|
<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
|
|
<td class="org-left">New set of electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord_old</code></td>
|
|
<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
|
|
<td class="org-left">Old set of electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord_new_date</code></td>
|
|
<td class="org-left">uint64<sub>t</sub></td>
|
|
<td class="org-left">Last modification date of the coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance</code></td>
|
|
<td class="org-left">double[walk<sub>num</sub>][num][num]</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">uint64<sub>t</sub></td>
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
|
|
<div id="outline-container-orga9ca44a" class="outline-3">
|
|
<h3 id="orga9ca44a"><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_electron_struct</span> {
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">coord_new_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_date</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</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 bee called. It becomes equal
|
|
to zero after all initialization functions have been called. The
|
|
struct is then initialized and <code>provided == true</code>.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf6f6e2c" class="outline-3">
|
|
<h3 id="orgf6f6e2c"><span class="section-number-3">1.2</span> Access functions</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
When all the data relative to electrons have been set, the
|
|
following function returns <code>true</code>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_electron_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7725a8a" class="outline-3">
|
|
<h3 id="org7725a8a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
To set the data relative to the electrons in the context, the
|
|
following functions need to be called. When the data structure is
|
|
initialized, the <code>coord_new</code> and <code>coord_old</code> arrays are both 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_walk_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>);
|
|
<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;">double</span>* <span style="color: #a0522d;">coord</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>
|
|
|
|
<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>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfe4369a" class="outline-3">
|
|
<h3 id="orgfe4369a"><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: #483d8b;">#define</span> <span style="color: #a0522d;">up_num</span> ((<span style="color: #228b22;">int64_t</span>) 3)
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">down_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">walk_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">num</span> (up_num+down_num)
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">coord</span>[walk_num*3*num] =
|
|
{ 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01,
|
|
4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01,
|
|
5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01,
|
|
7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00,
|
|
5.735221530102248444e+00, 1.064667491680036271e+01, 4.227201772236627297e-01,
|
|
8.099550978782254163e+00, 6.861498941099086757e+00, 4.015884841159429036e-02,
|
|
1.014757367558326173e+01, 5.219335322173662917e+00, 5.037004126899931322e-02,
|
|
1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02,
|
|
9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02,
|
|
2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 };
|
|
|
|
/* <span style="color: #b22222;">--- </span>*/
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
assert(!qmckl_electron_provided(context));
|
|
|
|
rc = qmckl_set_electron_num (context, up_num, down_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_electron_provided(context));
|
|
|
|
rc = qmckl_set_electron_walk_num (context, walk_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<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, coord);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga9a83ad" class="outline-2">
|
|
<h2 id="orga9a83ad"><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-orgd30c1c0" class="outline-3">
|
|
<h3 id="orgd30c1c0"><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-org5ba1cf8" class="outline-4">
|
|
<h4 id="org5ba1cf8"><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: #a0522d;">distance</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5331570" class="outline-4">
|
|
<h4 id="org5331570"><span class="section-number-4">2.1.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-1-2">
|
|
<table id="orgada28c6" 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>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">qmckl<sub>context</sub></td>
|
|
<td class="org-left">context</td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
<td class="org-left">elec<sub>num</sub></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
<td class="org-left">walk<sub>num</sub></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of walkers</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">double</td>
|
|
<td class="org-left">coord[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">double</td>
|
|
<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-electron distances</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_ee_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, elec_num, walk_num, coord, ee_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_2
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_3
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
!<span style="color: #b22222;">$OMP PARALLEL DO DEFAULT(NONE) &</span>
|
|
!<span style="color: #b22222;">$OMP SHARED(elec_num, walk_num, coord, ee_distance)</span>
|
|
!<span style="color: #b22222;">$OMP PRIVATE(k)</span>
|
|
<span style="color: #a020f0;">do</span> k=1,walk_num
|
|
info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
ee_distance(1,1,k), elec_num)
|
|
<span style="color: #a020f0;">end do</span>
|
|
!<span style="color: #b22222;">$OMP END PARALLEL 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-orgbf18ad8" class="outline-4">
|
|
<h4 id="orgbf18ad8"><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: #b22222;">Reference input data </span>*/
|
|
|
|
<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;">distance</span>[walk_num*num*num];
|
|
rc = qmckl_get_electron_ee_distance(context, distance);
|
|
rc = qmckl_get_electron_ee_distance(context, distance);
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">distance</span>[0] == 0.);
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">distance</span>[1] == distance[num]);
|
|
<span style="color: #0000ff;">assert</span>(abs(<span style="color: #228b22;">distance</span>[1]-8.6114953086801) < 1.e-12);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|