2022-09-28 18:04:21 +02:00
<?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 >
2024-02-23 16:17:26 +01:00
<!-- 2024 - 02 - 23 Fri 15:17 -->
2022-09-28 18:04:21 +02:00
< 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 = "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; }
2022-11-18 14:16:53 +01:00
.equation-container {
display: table;
text-align: center;
width: 100%;
}
.equation {
vertical-align: middle;
}
.equation-label {
display: table-cell;
text-align: right;
vertical-align: middle;
}
2022-09-28 18:04:21 +02:00
.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.
*
2022-11-18 14:16:53 +01:00
* Copyright (C) 2012-2020 Free Software Foundation, Inc.
2022-09-28 18:04:21 +02:00
*
*
* 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.
2022-11-18 14:16:53 +01:00
Copyright (C) 2012-2020 Free Software Foundation, Inc.
2022-09-28 18:04:21 +02:00
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.
2022-11-18 14:16:53 +01:00
Copyright (C) 2012-2020 Free Software Foundation, Inc.
2022-09-28 18:04:21 +02:00
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" > 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 >
2023-03-30 17:09:05 +02:00
< li > < a href = "./qmckl_jastrow_champ.html" > CHAMP Jastrow Factor< / a > < / li >
2022-09-28 18:04:21 +02:00
< li > < a href = "./qmckl_local_energy.html" > Local Energy< / 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’
< / p >
< / div >
< div id = "postamble" class = "status" >
< p class = "author" > Author: TREX CoE< / p >
2024-02-23 16:17:26 +01:00
< p class = "date" > Created: 2024-02-23 Fri 15:17< / p >
2022-09-28 18:04:21 +02:00
< p class = "validation" > < a href = "http://validator.w3.org/check?uri=referer" > Validate< / a > < / p >
< / div >
< / body >
< / html >
