mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-11-03 12:43:55 +01:00
392 lines
15 KiB
HTML
392 lines
15 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>
|
|
<!-- 2024-10-17 Thu 17:27 -->
|
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
|
<title>Motivation</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="trexio.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", "0");
|
|
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>
|
|
</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">Motivation</h1>
|
|
</td>
|
|
<td>
|
|
<img src="trexio_logo.png" alt="TREXIO logo"
|
|
align="left" width="200" vspace="20" hspace="20" />
|
|
</td></tr>
|
|
</table>
|
|
|
|
<p>
|
|
Quantum chemistry relies on quantum mechanics to explain and predict
|
|
the properties and behaviors of atoms, molecules, and materials.
|
|
Although density functional theory (DFT) is one of the most widely
|
|
used approaches thanks to its excellent ratio between computational
|
|
cost and accuracy, another important tool is wave function theory
|
|
(WFT), which describes the behavior of a quantum system in terms of
|
|
its wave function.
|
|
In order to perform WFT calculations, it is necessary to manipulate a
|
|
large number of parameters, such as the expansion coefficients of the
|
|
wave function and the matrix elements of the Hamiltonian operator.
|
|
These parameters can be numerous and difficult to handle, making it
|
|
important to have a robust and efficient method for storing and
|
|
accessing them.
|
|
</p>
|
|
|
|
<p>
|
|
Reproducible research remains a challenging topic, despite recent
|
|
advances such as the introduction of the FAIR (findable, accessible,
|
|
interoperable, reusable) data principles. A key
|
|
aspect of reproducibility is software interoperability, which refers
|
|
to the ability of different programs to work together and exchange
|
|
information, allowing different systems to communicate and exchange
|
|
data in order to function as a cohesive whole.
|
|
Interoperable software is prevalent nowadays and is a key component of
|
|
the Unix philosophy. In Unix shells, the most
|
|
straightforward application of software interoperability is made
|
|
through the use of the <i>pipe</i> operator, where the output of a
|
|
program is the input of another program.
|
|
Similarly, shell scripts are created through the composition of
|
|
smaller programs, exchanging data through files or pipes.
|
|
</p>
|
|
|
|
<p>
|
|
A major challenge of reproducible research is the unified input/output
|
|
(I/O) of data within a particular research domain. The Unix
|
|
philosophy recommends the use of text files because they are
|
|
architecture-independent, readable in any language, and can be read as
|
|
a stream, which is useful for making programs communicate over a
|
|
network.
|
|
However, storing data in a text format can result in larger file sizes
|
|
and conversion from ASCII to binary format can be computationally
|
|
expensive for large data sets. To address this concern,
|
|
domain-specific binary formats have been developed, such as the Joint
|
|
Photographic Experts Group (JPEG) format for digital images
|
|
and the Moving Picture Experts Group (MPEG) format for videos.
|
|
These binary formats are utilized through a standardized application
|
|
programming interface (API).
|
|
</p>
|
|
|
|
<p>
|
|
In the field of wave function theory such a standard format and API is
|
|
still lacking, and the purpose of the TREXIO library is to fill this gap.
|
|
</p>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX-CoE</p>
|
|
<p class="date">Created: 2024-10-17 Thu 17:27</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|