TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2025-05-01 04:44:49 +02:00
Code Issues Projects Releases Wiki Activity
qmckl/README.html

287 lines
11 KiB
HTML
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

<?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>
<!-- 2025-04-29 Tue 08:44 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>QMCkl source code documentation</title>
<meta name="author" content="TREX CoE" />
<meta name="generator" content="Org Mode" />
<style>
#content { max-width: 60em; margin: auto; }
.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 #e6e6e6;
border-radius: 3px;
background-color: #f2f2f2;
padding: 8pt;
font-family: monospace;
overflow: auto;
margin: 1.2em;
}
pre.src {
position: relative;
overflow: auto;
}
pre.src:before {
display: none;
position: absolute;
top: -8px;
right: 12px;
padding: 3px;
color: #555;
background-color: #f2f2f299;
}
pre.src:hover:before { display: inline; margin-top: 14px;}
/* Languages per Org manual */
pre.src-asymptote:before { content: 'Asymptote'; }
pre.src-awk:before { content: 'Awk'; }
pre.src-authinfo::before { content: 'Authinfo'; }
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 { }
</style>
<link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
<script src="org-info.js">
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&amp;dn=gpl-3.0.txt GPL-v3-or-Later
// @license-end
</script>
<script>
// @license magnet:?xt=urn:btih:1f739d935676111cfff4b4693e3816e664797050&amp;dn=gpl-3.0.txt GPL-v3-or-Later
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
// @license-end
</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" class="content">
<h1 class="title">QMCkl source code documentation</h1>
<hr />
<ul class="org-ul">
<li><a href="./qmckl.html">Introduction</a></li>
<li><a href="./qmckl_context.html">Context</a></li>
<li><a href="./qmckl_error.html">Error handling</a></li>
<li><a href="./qmckl_blas.html">BLAS functions</a></li>
<li><a href="./qmckl_memory.html">Memory management</a></li>
<li><a href="./qmckl_numprec.html">Numerical precision</a></li>
<li><a href="./qmckl_point.html">Point</a></li>
<li><a href="./qmckl_nucleus.html">Nucleus</a></li>
<li><a href="./qmckl_electron.html">Electrons</a></li>
<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
<li><a href="./qmckl_ao.html">Atomic Orbitals</a></li>
<li><a href="./qmckl_mo.html">Molecular Orbitals</a></li>
<li><a href="./qmckl_determinant.html">Slater Determinant</a></li>
<li><a href="./qmckl_sherman_morrison_woodbury.html">Sherman-Morrison-Woodbury</a></li>
<li><a href="./qmckl_jastrow_champ.html">CHAMP Jastrow Factor</a></li>
<li><a href="./qmckl_jastrow_champ_single.html">CHAMP Jastrow Factor Single</a></li>
<li><a href="./qmckl_local_energy.html">Local Energy</a></li>
<li><a href="./qmckl_forces.html">Forces</a></li>
<li><a href="./qmckl_trexio.html">TREXIO I/O library</a></li>
<li><a href="./qmckl_tests.html">Data for Tests</a></li>
<li><a href="./qmckl_verificarlo.html">Verificarlo CI</a></li>
<li><a href="./qmckl_examples.html">Code examples</a></li>
</ul>
<hr />
<p>
The ultimate goal of the QMCkl library is to provide a high-performance
implementation of the main kernels of Quantum Monte Carlo
methods.
In this particular implementation of the library, we focus on the
definition of the API and the tests, and on a <i>pedagogical</i>
presentation of the algorithms. We expect the HPC experts to use
this repository as a reference for re-writing optimized libraries.
</p>
<p>
The source code of the library is available at
<a href="https://github.com/trex-coe/qmckl">https://github.com/trex-coe/qmckl</a>
and bug reports should be submitted at
<a href="https://github.com/trex-coe/qmckl/issues">https://github.com/trex-coe/qmckl/issues</a>.
</p>
<hr />
<p>
<img src="https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg" alt="euflag.jpg" /> <a href="https://trex-coe.eu">TREX: Targeting Real Chemical Accuracy at the Exascale</a> project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
</p>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2025-04-29 Tue 08:44</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>
</html>
Reference in New Issue View Git Blame Copy Permalink