Improved Makefile

This commit is contained in:
Anthony Scemama 2021-01-01 18:07:06 +01:00
parent 2c02daf70c
commit fccf76180e
17 changed files with 699 additions and 411 deletions

12
.gitlab-ci.yml Normal file
View File

@ -0,0 +1,12 @@
pages:
stage: deploy
script:
- mkdir .public
- cp -r docs/* .public
- mv .public public
artifacts:
paths:
- public
only:
- dev

View File

@ -1,16 +1,22 @@
# Frontend to dune.
# No implicit rules
MAKEFLAGS += --no-builtin-rules
.SUFFIXES:
DIRS=$(shell ls */README.org | sed "s|/README.org||g")
DOCS=$(patsubst %, docs/%.html, $(DIRS))
.PHONY: default build install uninstall test clean
.PHONY: default build install uninstall test clean doc
default: build
docs/%.html: %/README.org
docs/%.html: %/README.org %/lib/*.ml %/lib/*.mli %/test/*.ml
- echo $^
- ./bin/tangle.sh $*
- ./bin/build_doc.sh $*
- ./bin/build_doc.sh docs
doc: $(DOCS)

View File

@ -14,15 +14,21 @@ fi
DIR=${1%/}
rm -f docs/${DIR}.org
for i in ${DIR}/README.org ${DIR}/[a-z]*.org
do
cat $i >> docs/${DIR}.org
done
CONFIG="--load docs/htmlize.el --load docs/config.el"
if [[ ${DIR} == "docs" ]] ; then
emacs --debug-init --batch $CONFIG docs/index.org -f org-html-export-to-html
else
rm -f docs/${DIR}.org
for i in ${DIR}/README.org ${DIR}/[a-z]*.org
do
cat $i >> docs/${DIR}.org
done
emacs --debug-init --batch $CONFIG docs/${DIR}.org -f org-html-export-to-html \
&& rm docs/${DIR}.org
fi
emacs --debug-init --batch $CONFIG docs/${DIR}.org -f org-html-export-to-html \
&& rm docs/${DIR}.org

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 18:06 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Atomic Orbitals</title>
@ -226,13 +226,13 @@
<div id="content">
<h1 class="title">Atomic Orbitals</h1>
<div class="org-src-container">
<pre class="src src-ocaml" id="org4d387db"><span class="org-string">"Atomic basis set"</span>
<pre class="src src-ocaml" id="org455f96f"><span class="org-string">"Atomic basis set"</span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 18:06</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

File diff suppressed because it is too large Load Diff

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Gaussian</title>
@ -226,13 +226,13 @@
<div id="content">
<h1 class="title">Gaussian</h1>
<div class="org-src-container">
<pre class="src src-ocaml" id="org48e0290"><span class="org-string">"Gaussian basis sets"</span>
<pre class="src src-ocaml" id="orgf6e4858"><span class="org-string">"Gaussian basis sets"</span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Gaussian integrals</title>
@ -226,13 +226,13 @@
<div id="content">
<h1 class="title">Gaussian integrals</h1>
<div class="org-src-container">
<pre class="src src-ocaml" id="orgc76074e"><span class="org-string">"Integrals on the Gaussian basis sets"</span>
<pre class="src src-ocaml" id="org7b17145"><span class="org-string">"Integrals on the Gaussian basis sets"</span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

250
docs/index.html Normal file
View File

@ -0,0 +1,250 @@
<?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>
<!-- 2021-01-01 Fri 18:06 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>QCaml documentation</title>
<meta name="generator" content="Org mode" />
<meta name="author" content="Anthony Scemama" />
<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: auto;
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" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/htmlize.css"/>
<link rel="stylesheet" type="text/css" href="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/css/readtheorg.css"/>
<script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/lib/js/jquery.stickytableheaders.min.js"></script>
<script type="text/javascript" src="https://fniessen.github.io/org-html-themes/src/readtheorg_theme/js/readtheorg.js"></script>
<script type="text/javascript">
// @license magnet:?xt=urn:btih:e95b018ef3580986a04669f1b5879592219e2a7a&dn=public-domain.txt Public Domain
<!--/*--><![CDATA[/*><!--*/
function CodeHighlightOn(elem, id)
{
var target = document.getElementById(id);
if(null != target) {
elem.classList.add("code-highlighted");
target.classList.add("code-highlighted");
}
}
function CodeHighlightOff(elem, id)
{
var target = document.getElementById(id);
if(null != target) {
elem.classList.remove("code-highlighted");
target.classList.remove("code-highlighted");
}
}
/*]]>*///-->
// @license-end
</script>
</head>
<body>
<div id="content">
<h1 class="title">QCaml documentation</h1>
<div class="org-src-container">
<pre class="src src-org">- <span class="org-org-link"><a href="./ao.html">Ao</a></span>
- <span class="org-org-link"><a href="./common.html">Common</a></span>
- <span class="org-org-link"><a href="./gaussian_integrals.html">Gaussian_integrals</a></span>
- <span class="org-org-link"><a href="./gaussian.html">Gaussian</a></span>
- <span class="org-org-link"><a href="./linear_algebra.html">Linear_algebra</a></span>
- <span class="org-org-link"><a href="./mo.html">Mo</a></span>
- <span class="org-org-link"><a href="./operators.html">Operators</a></span>
- <span class="org-org-link"><a href="./particles.html">Particles</a></span>
- <span class="org-org-link"><a href="./perturbation.html">Perturbation</a></span>
- <span class="org-org-link"><a href="./qcaml.html">Qcaml</a></span>
- <span class="org-org-link"><a href="./simulation.html">Simulation</a></span>
- <span class="org-org-link"><a href="./top.html">Top</a></span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 18:06</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>
</html>

14
docs/index.org Normal file
View File

@ -0,0 +1,14 @@
#+TITLE: QCaml documentation
#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
#+NAME: list
#+begin_src sh :exports results :results org
ls ../*/README.org \
| cut -d '/' -f 2 \
| sed 's/[^.]*/- \[\[.\/&\.html\]\[\u&\]\]/g'
#+end_src

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Linear Algebra</title>
@ -226,13 +226,13 @@
<div id="content">
<h1 class="title">Linear Algebra</h1>
<div class="org-src-container">
<pre class="src src-ocaml" id="org0c846f4"><span class="org-string">"Linear algebra utilities of QCaml libraries."</span>
<pre class="src src-ocaml" id="orgcf3854f"><span class="org-string">"Linear algebra utilities of QCaml libraries."</span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Molecular orbitals</title>
@ -229,36 +229,36 @@
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org19d2f10">1. Frozen core</a>
<li><a href="#org454a698">1. Frozen core</a>
<ul>
<li><a href="#orgb226c61">1.1. Type</a></li>
<li><a href="#org9e3a631">1.2. Creation</a></li>
<li><a href="#orgd1f52ba">1.3. Access</a></li>
<li><a href="#org5cc9b8f">1.4. Printers</a></li>
<li><a href="#orgc0ca98f">1.1. Type</a></li>
<li><a href="#org93b19fa">1.2. Creation</a></li>
<li><a href="#orgfd38ae0">1.3. Access</a></li>
<li><a href="#orgd1529c7">1.4. Printers</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div class="org-src-container">
<pre class="src src-ocaml" id="orgda95157"><span class="org-string">"Molecular orbitals"</span>
<pre class="src src-ocaml" id="org75f70e3"><span class="org-string">"Molecular orbitals"</span>
</pre>
</div>
<div id="outline-container-org19d2f10" class="outline-2">
<h2 id="org19d2f10"><span class="section-number-2">1</span> Frozen core</h2>
<div id="outline-container-org454a698" class="outline-2">
<h2 id="org454a698"><span class="section-number-2">1</span> Frozen core</h2>
<div class="outline-text-2" id="text-1">
<p>
Defines how the core electrons are frozen, for each atom.
</p>
</div>
<div id="outline-container-orgb226c61" class="outline-3">
<h3 id="orgb226c61"><span class="section-number-3">1.1</span> Type</h3>
<div id="outline-container-orgc0ca98f" class="outline-3">
<h3 id="orgc0ca98f"><span class="section-number-3">1.1</span> Type</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-ocaml" id="org12f94d0"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">kind</span> <span class="org-tuareg-font-lock-operator">=</span>
<pre class="src src-ocaml" id="org75318eb"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">kind</span> <span class="org-tuareg-font-lock-operator">=</span>
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">All_electron</span>
<span class="org-tuareg-font-lock-operator">|</span> <span class="org-tuareg-font-lock-constructor">Small</span>
<span class="org-tuareg-font-lock-operator">|</span> Large
@ -272,8 +272,8 @@ Defines how the core electrons are frozen, for each atom.
</div>
</div>
<div id="outline-container-org9e3a631" class="outline-3">
<h3 id="org9e3a631"><span class="section-number-3">1.2</span> Creation</h3>
<div id="outline-container-org93b19fa" class="outline-3">
<h3 id="org93b19fa"><span class="section-number-3">1.2</span> Creation</h3>
<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> kind <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Particles.Nuclei.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> t
@ -309,7 +309,7 @@ Defines how the core electrons are frozen, for each atom.
</tbody>
</table>
<pre class="example" id="org8cde3b0">
<pre class="example" id="orga1200ba">
let f = Frozen_core.(make Small nuclei) ;;
val f : Frozen_core.t = [|0; 2; 2; 0|]
@ -319,8 +319,8 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
</div>
</div>
<div id="outline-container-orgd1f52ba" class="outline-3">
<h3 id="orgd1f52ba"><span class="section-number-3">1.3</span> Access</h3>
<div id="outline-container-orgfd38ae0" class="outline-3">
<h3 id="orgfd38ae0"><span class="section-number-3">1.3</span> Access</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">num_elec</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> int
@ -349,7 +349,7 @@ val f : Frozen_core.t = [|0; 2; 2; 0|]
</tbody>
</table>
<pre class="example" id="org7fbf5c4">
<pre class="example" id="org0666c71">
Frozen_core.num_elec f ;;
- : int = 4
@ -359,8 +359,8 @@ Frozen_core.num_mos f ;;
</div>
</div>
<div id="outline-container-org5cc9b8f" class="outline-3">
<h3 id="org5cc9b8f"><span class="section-number-3">1.4</span> Printers</h3>
<div id="outline-container-orgd1529c7" class="outline-3">
<h3 id="orgd1529c7"><span class="section-number-3">1.4</span> Printers</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
@ -372,7 +372,7 @@ Frozen_core.num_mos f ;;
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Operators</title>
@ -226,13 +226,13 @@
<div id="content">
<h1 class="title">Operators</h1>
<div class="org-src-container">
<pre class="src src-ocaml" id="orge2a70f3"><span class="org-string">"Parameteried operators, such as F12 and range-separation"</span>
<pre class="src src-ocaml" id="orgf2d505e"><span class="org-string">"Parameteried operators, such as F12 and range-separation"</span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 18:06 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Common</title>
@ -251,75 +251,75 @@
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgd29e276">1. Electrons</a>
<li><a href="#org68e7110">1. Electrons</a>
<ul>
<li><a href="#org797cc3a">1.1. Type</a></li>
<li><a href="#org2bed657">1.2. Creation</a></li>
<li><a href="#org2672eeb">1.3. Access</a></li>
<li><a href="#org8f61c62">1.4. Printers</a></li>
<li><a href="#org0d76e84">1.5. Tests</a></li>
<li><a href="#org2e398e8">1.1. Type</a></li>
<li><a href="#orga8ea991">1.2. Creation</a></li>
<li><a href="#org9eb84bd">1.3. Access</a></li>
<li><a href="#org7515075">1.4. Printers</a></li>
<li><a href="#org12573ce">1.5. Tests</a></li>
</ul>
</li>
<li><a href="#org904d88b">2. Element</a>
<li><a href="#org53d0bbb">2. Element</a>
<ul>
<li><a href="#org0f44138">2.1. Type</a></li>
<li><a href="#org3260b21">2.2. Conversion</a></li>
<li><a href="#orgecbb559">2.3. Database information</a></li>
<li><a href="#org4204ce9">2.4. Printers</a></li>
<li><a href="#org31e8ae2">2.1. Type</a></li>
<li><a href="#org78a0afd">2.2. Conversion</a></li>
<li><a href="#org86c3cbf">2.3. Database information</a></li>
<li><a href="#orge6cad03">2.4. Printers</a></li>
</ul>
</li>
<li><a href="#orgc37ce9d">3. Atomic mass</a></li>
<li><a href="#org485ac9f">4. Nuclei</a>
<li><a href="#orgdef29aa">3. Atomic mass</a></li>
<li><a href="#org03a37f3">4. Nuclei</a>
<ul>
<li><a href="#org02f7836">4.1. Type</a></li>
<li><a href="#orgfdafdd0">4.2. xyz file lexer/parser</a>
<li><a href="#org5a7662d">4.1. Type</a></li>
<li><a href="#org579c179">4.2. xyz file lexer/parser</a>
<ul>
<li><a href="#orgeddfd39">4.2.1. Lexer</a></li>
<li><a href="#orgb1e9400">4.2.2. Parser</a></li>
<li><a href="#orgce30d80">4.2.1. Lexer</a></li>
<li><a href="#org876ba4c">4.2.2. Parser</a></li>
</ul>
</li>
<li><a href="#org19995b8">4.3. Conversion</a></li>
<li><a href="#org57fb733">4.4. <span class="todo TODO">TODO</span> Query</a></li>
<li><a href="#org87456a6">4.5. Printers</a></li>
<li><a href="#org60012a5">4.6. Tests</a></li>
<li><a href="#orga50d036">4.3. Conversion</a></li>
<li><a href="#org4e8acc7">4.4. <span class="todo TODO">TODO</span> Query</a></li>
<li><a href="#org171171a">4.5. Printers</a></li>
<li><a href="#org7c7a0d9">4.6. Tests</a></li>
</ul>
</li>
<li><a href="#org72daeec">5. Z-matrix</a>
<li><a href="#orgba1a0d0">5. Z-matrix</a>
<ul>
<li><a href="#org0859680">5.1. Type</a></li>
<li><a href="#org9ab67d9">5.2. Conversion</a></li>
<li><a href="#org442f12d">5.3. Printers</a></li>
<li><a href="#org9119847">5.1. Type</a></li>
<li><a href="#orgcbcf161">5.2. Conversion</a></li>
<li><a href="#org7612560">5.3. Printers</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div class="org-src-container">
<pre class="src src-ocaml" id="orgb5cf5bb"><span class="org-string">"Information relative to particles (electrons and nuclei)."</span>
<pre class="src src-ocaml" id="org3abd988"><span class="org-string">"Information relative to particles (electrons and nuclei)."</span>
</pre>
</div>
<div id="outline-container-orgd29e276" class="outline-2">
<h2 id="orgd29e276"><span class="section-number-2">1</span> Electrons</h2>
<div id="outline-container-org68e7110" class="outline-2">
<h2 id="org68e7110"><span class="section-number-2">1</span> Electrons</h2>
<div class="outline-text-2" id="text-1">
<p>
Data structure which contains the number of &alpha; and &beta; electrons.
</p>
</div>
<div id="outline-container-org797cc3a" class="outline-3">
<h3 id="org797cc3a"><span class="section-number-3">1.1</span> Type</h3>
<div id="outline-container-org2e398e8" class="outline-3">
<h3 id="org2e398e8"><span class="section-number-3">1.1</span> Type</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-ocaml" id="org86ddc6e"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
<pre class="src src-ocaml" id="org027bb25"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-org2bed657" class="outline-3">
<h3 id="org2bed657"><span class="section-number-3">1.2</span> Creation</h3>
<div id="outline-container-orga8ea991" class="outline-3">
<h3 id="orga8ea991"><span class="section-number-3">1.2</span> Creation</h3>
<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
@ -358,8 +358,8 @@ Data structure which contains the number of &alpha; and &beta; electrons.
</div>
</div>
<div id="outline-container-org2672eeb" class="outline-3">
<h3 id="org2672eeb"><span class="section-number-3">1.3</span> Access</h3>
<div id="outline-container-org9eb84bd" class="outline-3">
<h3 id="org9eb84bd"><span class="section-number-3">1.3</span> Access</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">charge</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Charge.</span>t
@ -408,8 +408,8 @@ Data structure which contains the number of &alpha; and &beta; electrons.
</div>
</div>
<div id="outline-container-org8f61c62" class="outline-3">
<h3 id="org8f61c62"><span class="section-number-3">1.4</span> Printers</h3>
<div id="outline-container-org7515075" class="outline-3">
<h3 id="org7515075"><span class="section-number-3">1.4</span> Printers</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
@ -418,24 +418,24 @@ Data structure which contains the number of &alpha; and &beta; electrons.
</div>
</div>
<div id="outline-container-org0d76e84" class="outline-3">
<h3 id="org0d76e84"><span class="section-number-3">1.5</span> Tests</h3>
<div id="outline-container-org12573ce" class="outline-3">
<h3 id="org12573ce"><span class="section-number-3">1.5</span> Tests</h3>
</div>
</div>
<div id="outline-container-org904d88b" class="outline-2">
<h2 id="org904d88b"><span class="section-number-2">2</span> Element</h2>
<div id="outline-container-org53d0bbb" class="outline-2">
<h2 id="org53d0bbb"><span class="section-number-2">2</span> Element</h2>
<div class="outline-text-2" id="text-2">
<p>
Chemical elements.
</p>
</div>
<div id="outline-container-org0f44138" class="outline-3">
<h3 id="org0f44138"><span class="section-number-3">2.1</span> Type</h3>
<div id="outline-container-org31e8ae2" class="outline-3">
<h3 id="org31e8ae2"><span class="section-number-3">2.1</span> Type</h3>
<div class="outline-text-3" id="text-2-1">
<div class="org-src-container">
<pre class="src src-ocaml" id="org5259e68"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
<pre class="src src-ocaml" id="org61007f4"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span>
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">X</span>
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">H</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">He</span>
<span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Li</span><span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Be</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">B</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">C</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">N</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">O</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">F</span> <span class="org-tuareg-font-lock-operator">|</span><span class="org-tuareg-font-lock-constructor">Ne</span>
@ -452,8 +452,8 @@ Chemical elements.
</div>
</div>
<div id="outline-container-org3260b21" class="outline-3">
<h3 id="org3260b21"><span class="section-number-3">2.2</span> Conversion</h3>
<div id="outline-container-org78a0afd" class="outline-3">
<h3 id="org78a0afd"><span class="section-number-3">2.2</span> Conversion</h3>
<div class="outline-text-3" id="text-2-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-&gt;</span> t
@ -514,7 +514,7 @@ Chemical elements.
</tbody>
</table>
<pre class="example" id="org5a57380">
<pre class="example" id="orgf236f33">
Element.of_string "Fe" ;;
- : Element.t = Particles.Element.Fe
@ -533,8 +533,8 @@ Element.(to_string Fe);;
</div>
</div>
<div id="outline-container-orgecbb559" class="outline-3">
<h3 id="orgecbb559"><span class="section-number-3">2.3</span> Database information</h3>
<div id="outline-container-org86c3cbf" class="outline-3">
<h3 id="org86c3cbf"><span class="section-number-3">2.3</span> Database information</h3>
<div class="outline-text-3" id="text-2-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">covalent_radius</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Non_negative_float.</span>t
@ -583,8 +583,8 @@ Element.(to_string Fe);;
</div>
</div>
<div id="outline-container-org4204ce9" class="outline-3">
<h3 id="org4204ce9"><span class="section-number-3">2.4</span> Printers</h3>
<div id="outline-container-orge6cad03" class="outline-3">
<h3 id="orge6cad03"><span class="section-number-3">2.4</span> Printers</h3>
<div class="outline-text-3" id="text-2-4">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
@ -595,30 +595,30 @@ Element.(to_string Fe);;
</div>
</div>
<div id="outline-container-orgc37ce9d" class="outline-2">
<h2 id="orgc37ce9d"><span class="section-number-2">3</span> Atomic mass</h2>
<div id="outline-container-orgdef29aa" class="outline-2">
<h2 id="orgdef29aa"><span class="section-number-2">3</span> Atomic mass</h2>
<div class="outline-text-2" id="text-3">
<p>
Atomic mass, a non-negative float.
</p>
<div class="org-src-container">
<pre class="src src-ocaml" id="org0e1101a"><span class="org-tuareg-font-lock-governing">include</span> <span class="org-tuareg-font-lock-governing">module type of</span> <span class="org-tuareg-font-lock-module">Common.Non_negative_float</span>
<pre class="src src-ocaml" id="org08cdb53"><span class="org-tuareg-font-lock-governing">include</span> <span class="org-tuareg-font-lock-governing">module type of</span> <span class="org-tuareg-font-lock-module">Common.Non_negative_float</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-org485ac9f" class="outline-2">
<h2 id="org485ac9f"><span class="section-number-2">4</span> Nuclei</h2>
<div id="outline-container-org03a37f3" class="outline-2">
<h2 id="org03a37f3"><span class="section-number-2">4</span> Nuclei</h2>
<div class="outline-text-2" id="text-4">
</div>
<div id="outline-container-org02f7836" class="outline-3">
<h3 id="org02f7836"><span class="section-number-3">4.1</span> Type</h3>
<div id="outline-container-org5a7662d" class="outline-3">
<h3 id="org5a7662d"><span class="section-number-3">4.1</span> Type</h3>
<div class="outline-text-3" id="text-4-1">
<div class="org-src-container">
<pre class="src src-ocaml" id="org29d788e"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
<pre class="src src-ocaml" id="orgc560f39"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
<span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span> <span class="org-tuareg-font-lock-operator">=</span> <span class="org-tuareg-font-lock-operator">(</span><span class="org-tuareg-font-lock-module">Element.</span>t <span class="org-tuareg-font-lock-operator">*</span> <span class="org-tuareg-font-lock-module">Coordinate.</span>t<span class="org-tuareg-font-lock-operator">)</span> array
</pre>
@ -626,12 +626,12 @@ Atomic mass, a non-negative float.
</div>
</div>
<div id="outline-container-orgfdafdd0" class="outline-3">
<h3 id="orgfdafdd0"><span class="section-number-3">4.2</span> xyz file lexer/parser</h3>
<div id="outline-container-org579c179" class="outline-3">
<h3 id="org579c179"><span class="section-number-3">4.2</span> xyz file lexer/parser</h3>
<div class="outline-text-3" id="text-4-2">
</div>
<div id="outline-container-orgeddfd39" class="outline-4">
<h4 id="orgeddfd39"><span class="section-number-4">4.2.1</span> Lexer</h4>
<div id="outline-container-orgce30d80" class="outline-4">
<h4 id="orgce30d80"><span class="section-number-4">4.2.1</span> Lexer</h4>
<div class="outline-text-4" id="text-4-2-1">
<p>
<code>nuclei_lexer.mll</code> contains the description of the lexemes used in
@ -684,8 +684,8 @@ rule read_all <span class="org-tuareg-font-lock-operator">=</span> parse
</div>
</div>
<div id="outline-container-orgb1e9400" class="outline-4">
<h4 id="orgb1e9400"><span class="section-number-4">4.2.2</span> Parser</h4>
<div id="outline-container-org876ba4c" class="outline-4">
<h4 id="org876ba4c"><span class="section-number-4">4.2.2</span> Parser</h4>
<div class="outline-text-4" id="text-4-2-2">
<p>
<code>xyz_parser.mly</code> parses nuclear coordinates in xyz format.
@ -804,8 +804,8 @@ an <code>xyz_file</code> data structure.
</div>
</div>
<div id="outline-container-org19995b8" class="outline-3">
<h3 id="org19995b8"><span class="section-number-3">4.3</span> Conversion</h3>
<div id="outline-container-orga50d036" class="outline-3">
<h3 id="orga50d036"><span class="section-number-3">4.3</span> Conversion</h3>
<div class="outline-text-3" id="text-4-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_xyz_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-&gt;</span> t
@ -864,8 +864,8 @@ an <code>xyz_file</code> data structure.
</div>
</div>
<div id="outline-container-org57fb733" class="outline-3">
<h3 id="org57fb733"><span class="section-number-3">4.4</span> <span class="todo TODO">TODO</span> Query</h3>
<div id="outline-container-org4e8acc7" class="outline-3">
<h3 id="org4e8acc7"><span class="section-number-3">4.4</span> <span class="todo TODO">TODO</span> Query</h3>
<div class="outline-text-3" id="text-4-4">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">formula</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> string
@ -914,8 +914,8 @@ an <code>xyz_file</code> data structure.
</div>
</div>
<div id="outline-container-org87456a6" class="outline-3">
<h3 id="org87456a6"><span class="section-number-3">4.5</span> Printers</h3>
<div id="outline-container-org171171a" class="outline-3">
<h3 id="org171171a"><span class="section-number-3">4.5</span> Printers</h3>
<div class="outline-text-3" id="text-4-5">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
@ -924,31 +924,31 @@ an <code>xyz_file</code> data structure.
</div>
</div>
<div id="outline-container-org60012a5" class="outline-3">
<h3 id="org60012a5"><span class="section-number-3">4.6</span> Tests</h3>
<div id="outline-container-org7c7a0d9" class="outline-3">
<h3 id="org7c7a0d9"><span class="section-number-3">4.6</span> Tests</h3>
</div>
</div>
<div id="outline-container-org72daeec" class="outline-2">
<h2 id="org72daeec"><span class="section-number-2">5</span> Z-matrix</h2>
<div id="outline-container-orgba1a0d0" class="outline-2">
<h2 id="orgba1a0d0"><span class="section-number-2">5</span> Z-matrix</h2>
<div class="outline-text-2" id="text-5">
<p>
Z-matrix representation of nuclear coordinates.
</p>
</div>
<div id="outline-container-org0859680" class="outline-3">
<h3 id="org0859680"><span class="section-number-3">5.1</span> Type</h3>
<div id="outline-container-org9119847" class="outline-3">
<h3 id="org9119847"><span class="section-number-3">5.1</span> Type</h3>
<div class="outline-text-3" id="text-5-1">
<div class="org-src-container">
<pre class="src src-ocaml" id="org45ef285"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
<pre class="src src-ocaml" id="org5d9ff03"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-org9ab67d9" class="outline-3">
<h3 id="org9ab67d9"><span class="section-number-3">5.2</span> Conversion</h3>
<div id="outline-container-orgcbcf161" class="outline-3">
<h3 id="orgcbcf161"><span class="section-number-3">5.2</span> Conversion</h3>
<div class="outline-text-3" id="text-5-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">of_string</span> <span class="org-tuareg-font-lock-operator">:</span> string <span class="org-tuareg-font-lock-operator">-&gt;</span> t
@ -983,7 +983,7 @@ Z-matrix representation of nuclear coordinates.
</tbody>
</table>
<pre class="example" id="org802a2a2">
<pre class="example" id="orgab4373f">
let zmt = Zmatrix.of_string "
n
n 1 nn
@ -1028,8 +1028,8 @@ H -0.568803 -0.793910 1.726048"
</div>
<div id="outline-container-org442f12d" class="outline-3">
<h3 id="org442f12d"><span class="section-number-3">5.3</span> Printers</h3>
<div id="outline-container-org7612560" class="outline-3">
<h3 id="org7612560"><span class="section-number-3">5.3</span> Printers</h3>
<div class="outline-text-3" id="text-5-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
@ -1041,7 +1041,7 @@ H -0.568803 -0.793910 1.726048"
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 18:06</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Perturbation</title>
@ -229,31 +229,31 @@
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orgb7db984">1. MP2</a>
<li><a href="#orgffe8c93">1. MP2</a>
<ul>
<li><a href="#orgde4eab7">1.1. Type</a></li>
<li><a href="#org7f0395b">1.2. Creation</a></li>
<li><a href="#org608f955">1.3. Access</a></li>
<li><a href="#orgae3f871">1.4. Printers</a></li>
<li><a href="#orge5d4a5e">1.5. Tests</a></li>
<li><a href="#org0cc26b9">1.1. Type</a></li>
<li><a href="#orga1885fd">1.2. Creation</a></li>
<li><a href="#orgb32fd6a">1.3. Access</a></li>
<li><a href="#org881137e">1.4. Printers</a></li>
<li><a href="#org05c8b3e">1.5. Tests</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div class="org-src-container">
<pre class="src src-ocaml" id="orgefa02b2"><span class="org-string">"Perturbation theory"</span>
<pre class="src src-ocaml" id="org9a4447a"><span class="org-string">"Perturbation theory"</span>
</pre>
</div>
<div id="outline-container-orgb7db984" class="outline-2">
<h2 id="orgb7db984"><span class="section-number-2">1</span> MP2</h2>
<div id="outline-container-orgffe8c93" class="outline-2">
<h2 id="orgffe8c93"><span class="section-number-2">1</span> MP2</h2>
<div class="outline-text-2" id="text-1">
</div>
<div id="outline-container-orgde4eab7" class="outline-3">
<h3 id="orgde4eab7"><span class="section-number-3">1.1</span> Type</h3>
<div id="outline-container-org0cc26b9" class="outline-3">
<h3 id="org0cc26b9"><span class="section-number-3">1.1</span> Type</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
@ -262,8 +262,8 @@
</div>
</div>
<div id="outline-container-org7f0395b" class="outline-3">
<h3 id="org7f0395b"><span class="section-number-3">1.2</span> Creation</h3>
<div id="outline-container-orga1885fd" class="outline-3">
<h3 id="orga1885fd"><span class="section-number-3">1.2</span> Creation</h3>
<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">frozen_core</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t <span class="org-tuareg-font-lock-operator">-&gt;</span> t
@ -286,7 +286,7 @@
</tbody>
</table>
<pre class="example" id="org483a232">
<pre class="example" id="org620c2dc">
let mp2 =
Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis
;;
@ -295,8 +295,8 @@ let mp2 =
</div>
</div>
<div id="outline-container-org608f955" class="outline-3">
<h3 id="org608f955"><span class="section-number-3">1.3</span> Access</h3>
<div id="outline-container-orgb32fd6a" class="outline-3">
<h3 id="orgb32fd6a"><span class="section-number-3">1.3</span> Access</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">energy</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> float
@ -331,14 +331,14 @@ let mp2 =
</tbody>
</table>
<pre class="example" id="org85faf3f">
<pre class="example" id="orgb6a963d">
</pre>
</div>
</div>
<div id="outline-container-orgae3f871" class="outline-3">
<h3 id="orgae3f871"><span class="section-number-3">1.4</span> Printers</h3>
<div id="outline-container-org881137e" class="outline-3">
<h3 id="org881137e"><span class="section-number-3">1.4</span> Printers</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
@ -347,14 +347,14 @@ let mp2 =
</div>
</div>
<div id="outline-container-orge5d4a5e" class="outline-3">
<h3 id="orge5d4a5e"><span class="section-number-3">1.5</span> Tests</h3>
<div id="outline-container-org05c8b3e" class="outline-3">
<h3 id="org05c8b3e"><span class="section-number-3">1.5</span> Tests</h3>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>QCaml</title>
@ -226,13 +226,13 @@
<div id="content">
<h1 class="title">QCaml</h1>
<div class="org-src-container">
<pre class="src src-ocaml" id="org8035ba4"><span class="org-string">"Main QCaml entry point"</span>
<pre class="src src-ocaml" id="org7bc855a"><span class="org-string">"Main QCaml entry point"</span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Simulation</title>
@ -229,50 +229,50 @@
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#orge9e6843">1. Simulation</a>
<li><a href="#org1df6dc4">1. Simulation</a>
<ul>
<li><a href="#org33ea513">1.1. Type</a></li>
<li><a href="#org191cd92">1.2. Access</a></li>
<li><a href="#org55a5a12">1.3. Creation</a></li>
<li><a href="#org54162e7">1.4. Printers</a></li>
<li><a href="#org5ec361b">1.1. Type</a></li>
<li><a href="#org4bf0a8f">1.2. Access</a></li>
<li><a href="#org3c5d444">1.3. Creation</a></li>
<li><a href="#org0545558">1.4. Printers</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div class="org-src-container">
<pre class="src src-ocaml" id="orga2f4cb7"><span class="org-string">"Data describing a simulation (AOs, operators, nuclear coordinate,...)"</span>
<pre class="src src-ocaml" id="org4924cd2"><span class="org-string">"Data describing a simulation (AOs, operators, nuclear coordinate,...)"</span>
</pre>
</div>
<div id="outline-container-orge9e6843" class="outline-2">
<h2 id="orge9e6843"><span class="section-number-2">1</span> Simulation</h2>
<div id="outline-container-org1df6dc4" class="outline-2">
<h2 id="org1df6dc4"><span class="section-number-2">1</span> Simulation</h2>
<div class="outline-text-2" id="text-1">
<p>
Contains the state of the simulation.
</p>
<div class="org-src-container">
<pre class="src src-ocaml" id="orgd14f732"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
<pre class="src src-ocaml" id="orgbe910f0"><span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Common</span>
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Particles</span>
<span class="org-tuareg-font-lock-governing">open </span><span class="org-tuareg-font-lock-module">Operators</span>
</pre>
</div>
</div>
<div id="outline-container-org33ea513" class="outline-3">
<h3 id="org33ea513"><span class="section-number-3">1.1</span> Type</h3>
<div id="outline-container-org5ec361b" class="outline-3">
<h3 id="org5ec361b"><span class="section-number-3">1.1</span> Type</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-ocaml" id="org69769ce"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
<pre class="src src-ocaml" id="org3dbe0e6"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
</pre>
</div>
</div>
</div>
<div id="outline-container-org191cd92" class="outline-3">
<h3 id="org191cd92"><span class="section-number-3">1.2</span> Access</h3>
<div id="outline-container-org4bf0a8f" class="outline-3">
<h3 id="org4bf0a8f"><span class="section-number-3">1.2</span> Access</h3>
<div class="outline-text-3" id="text-1-2">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">nuclei</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-module">Nuclei.</span>t
@ -327,8 +327,8 @@ Contains the state of the simulation.
</div>
</div>
<div id="outline-container-org55a5a12" class="outline-3">
<h3 id="org55a5a12"><span class="section-number-3">1.3</span> Creation</h3>
<div id="outline-container-org3c5d444" class="outline-3">
<h3 id="org3c5d444"><span class="section-number-3">1.3</span> Creation</h3>
<div class="outline-text-3" id="text-1-3">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">?multiplicity</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-&gt;</span> <span class="org-tuareg-font-lock-label">?charge</span><span class="org-tuareg-font-lock-operator">:</span>int <span class="org-tuareg-font-lock-operator">-&gt;</span>
@ -348,8 +348,8 @@ Defaults:
</div>
</div>
<div id="outline-container-org54162e7" class="outline-3">
<h3 id="org54162e7"><span class="section-number-3">1.4</span> Printers</h3>
<div id="outline-container-org0545558" class="outline-3">
<h3 id="org0545558"><span class="section-number-3">1.4</span> Printers</h3>
<div class="outline-text-3" id="text-1-4">
<div class="org-src-container">
<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-&gt;</span> t <span class="org-tuareg-font-lock-operator">-&gt;</span> unit
@ -361,7 +361,7 @@ Defaults:
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>

View File

@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
<!-- 2021-01-01 Fri 17:04 -->
<!-- 2021-01-01 Fri 17:56 -->
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Top-level</title>
@ -226,13 +226,13 @@
<div id="content">
<h1 class="title">Top-level</h1>
<div class="org-src-container">
<pre class="src src-ocaml" id="orgf94ff09"><span class="org-string">"Installs pretty printers for top-level."</span>
<pre class="src src-ocaml" id="orgc247e56"><span class="org-string">"Installs pretty printers for top-level."</span>
</pre>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: Anthony Scemama</p>
<p class="date">Created: 2021-01-01 Fri 17:04</p>
<p class="date">Created: 2021-01-01 Fri 17:56</p>
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>