mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-07-22 18:57:40 +02:00
660 lines
28 KiB
HTML
660 lines
28 KiB
HTML
<?xml version="1.0" encoding="utf-8"?>
|
|
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
|
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
|
<head>
|
|
<!-- 2021-10-14 Thu 19:59 -->
|
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
|
<title>Context</title>
|
|
<meta name="generator" content="Org mode" />
|
|
<meta name="author" content="TREX CoE" />
|
|
<style type="text/css">
|
|
<!--/*--><![CDATA[/*><!--*/
|
|
.title { text-align: center;
|
|
margin-bottom: .2em; }
|
|
.subtitle { text-align: center;
|
|
font-size: medium;
|
|
font-weight: bold;
|
|
margin-top:0; }
|
|
.todo { font-family: monospace; color: red; }
|
|
.done { font-family: monospace; color: green; }
|
|
.priority { font-family: monospace; color: orange; }
|
|
.tag { background-color: #eee; font-family: monospace;
|
|
padding: 2px; font-size: 80%; font-weight: normal; }
|
|
.timestamp { color: #bebebe; }
|
|
.timestamp-kwd { color: #5f9ea0; }
|
|
.org-right { margin-left: auto; margin-right: 0px; text-align: right; }
|
|
.org-left { margin-left: 0px; margin-right: auto; text-align: left; }
|
|
.org-center { margin-left: auto; margin-right: auto; text-align: center; }
|
|
.underline { text-decoration: underline; }
|
|
#postamble p, #preamble p { font-size: 90%; margin: .2em; }
|
|
p.verse { margin-left: 3%; }
|
|
pre {
|
|
border: 1px solid #ccc;
|
|
box-shadow: 3px 3px 3px #eee;
|
|
padding: 8pt;
|
|
font-family: monospace;
|
|
overflow: auto;
|
|
margin: 1.2em;
|
|
}
|
|
pre.src {
|
|
position: relative;
|
|
overflow: visible;
|
|
padding-top: 1.2em;
|
|
}
|
|
pre.src:before {
|
|
display: none;
|
|
position: absolute;
|
|
background-color: white;
|
|
top: -10px;
|
|
right: 10px;
|
|
padding: 3px;
|
|
border: 1px solid black;
|
|
}
|
|
pre.src:hover:before { display: inline;}
|
|
/* Languages per Org manual */
|
|
pre.src-asymptote:before { content: 'Asymptote'; }
|
|
pre.src-awk:before { content: 'Awk'; }
|
|
pre.src-C:before { content: 'C'; }
|
|
/* pre.src-C++ doesn't work in CSS */
|
|
pre.src-clojure:before { content: 'Clojure'; }
|
|
pre.src-css:before { content: 'CSS'; }
|
|
pre.src-D:before { content: 'D'; }
|
|
pre.src-ditaa:before { content: 'ditaa'; }
|
|
pre.src-dot:before { content: 'Graphviz'; }
|
|
pre.src-calc:before { content: 'Emacs Calc'; }
|
|
pre.src-emacs-lisp:before { content: 'Emacs Lisp'; }
|
|
pre.src-fortran:before { content: 'Fortran'; }
|
|
pre.src-gnuplot:before { content: 'gnuplot'; }
|
|
pre.src-haskell:before { content: 'Haskell'; }
|
|
pre.src-hledger:before { content: 'hledger'; }
|
|
pre.src-java:before { content: 'Java'; }
|
|
pre.src-js:before { content: 'Javascript'; }
|
|
pre.src-latex:before { content: 'LaTeX'; }
|
|
pre.src-ledger:before { content: 'Ledger'; }
|
|
pre.src-lisp:before { content: 'Lisp'; }
|
|
pre.src-lilypond:before { content: 'Lilypond'; }
|
|
pre.src-lua:before { content: 'Lua'; }
|
|
pre.src-matlab:before { content: 'MATLAB'; }
|
|
pre.src-mscgen:before { content: 'Mscgen'; }
|
|
pre.src-ocaml:before { content: 'Objective Caml'; }
|
|
pre.src-octave:before { content: 'Octave'; }
|
|
pre.src-org:before { content: 'Org mode'; }
|
|
pre.src-oz:before { content: 'OZ'; }
|
|
pre.src-plantuml:before { content: 'Plantuml'; }
|
|
pre.src-processing:before { content: 'Processing.js'; }
|
|
pre.src-python:before { content: 'Python'; }
|
|
pre.src-R:before { content: 'R'; }
|
|
pre.src-ruby:before { content: 'Ruby'; }
|
|
pre.src-sass:before { content: 'Sass'; }
|
|
pre.src-scheme:before { content: 'Scheme'; }
|
|
pre.src-screen:before { content: 'Gnu Screen'; }
|
|
pre.src-sed:before { content: 'Sed'; }
|
|
pre.src-sh:before { content: 'shell'; }
|
|
pre.src-sql:before { content: 'SQL'; }
|
|
pre.src-sqlite:before { content: 'SQLite'; }
|
|
/* additional languages in org.el's org-babel-load-languages alist */
|
|
pre.src-forth:before { content: 'Forth'; }
|
|
pre.src-io:before { content: 'IO'; }
|
|
pre.src-J:before { content: 'J'; }
|
|
pre.src-makefile:before { content: 'Makefile'; }
|
|
pre.src-maxima:before { content: 'Maxima'; }
|
|
pre.src-perl:before { content: 'Perl'; }
|
|
pre.src-picolisp:before { content: 'Pico Lisp'; }
|
|
pre.src-scala:before { content: 'Scala'; }
|
|
pre.src-shell:before { content: 'Shell Script'; }
|
|
pre.src-ebnf2ps:before { content: 'ebfn2ps'; }
|
|
/* additional language identifiers per "defun org-babel-execute"
|
|
in ob-*.el */
|
|
pre.src-cpp:before { content: 'C++'; }
|
|
pre.src-abc:before { content: 'ABC'; }
|
|
pre.src-coq:before { content: 'Coq'; }
|
|
pre.src-groovy:before { content: 'Groovy'; }
|
|
/* additional language identifiers from org-babel-shell-names in
|
|
ob-shell.el: ob-shell is the only babel language using a lambda to put
|
|
the execution function name together. */
|
|
pre.src-bash:before { content: 'bash'; }
|
|
pre.src-csh:before { content: 'csh'; }
|
|
pre.src-ash:before { content: 'ash'; }
|
|
pre.src-dash:before { content: 'dash'; }
|
|
pre.src-ksh:before { content: 'ksh'; }
|
|
pre.src-mksh:before { content: 'mksh'; }
|
|
pre.src-posh:before { content: 'posh'; }
|
|
/* Additional Emacs modes also supported by the LaTeX listings package */
|
|
pre.src-ada:before { content: 'Ada'; }
|
|
pre.src-asm:before { content: 'Assembler'; }
|
|
pre.src-caml:before { content: 'Caml'; }
|
|
pre.src-delphi:before { content: 'Delphi'; }
|
|
pre.src-html:before { content: 'HTML'; }
|
|
pre.src-idl:before { content: 'IDL'; }
|
|
pre.src-mercury:before { content: 'Mercury'; }
|
|
pre.src-metapost:before { content: 'MetaPost'; }
|
|
pre.src-modula-2:before { content: 'Modula-2'; }
|
|
pre.src-pascal:before { content: 'Pascal'; }
|
|
pre.src-ps:before { content: 'PostScript'; }
|
|
pre.src-prolog:before { content: 'Prolog'; }
|
|
pre.src-simula:before { content: 'Simula'; }
|
|
pre.src-tcl:before { content: 'tcl'; }
|
|
pre.src-tex:before { content: 'TeX'; }
|
|
pre.src-plain-tex:before { content: 'Plain TeX'; }
|
|
pre.src-verilog:before { content: 'Verilog'; }
|
|
pre.src-vhdl:before { content: 'VHDL'; }
|
|
pre.src-xml:before { content: 'XML'; }
|
|
pre.src-nxml:before { content: 'XML'; }
|
|
/* add a generic configuration mode; LaTeX export needs an additional
|
|
(add-to-list 'org-latex-listings-langs '(conf " ")) in .emacs */
|
|
pre.src-conf:before { content: 'Configuration File'; }
|
|
|
|
table { border-collapse:collapse; }
|
|
caption.t-above { caption-side: top; }
|
|
caption.t-bottom { caption-side: bottom; }
|
|
td, th { vertical-align:top; }
|
|
th.org-right { text-align: center; }
|
|
th.org-left { text-align: center; }
|
|
th.org-center { text-align: center; }
|
|
td.org-right { text-align: right; }
|
|
td.org-left { text-align: left; }
|
|
td.org-center { text-align: center; }
|
|
dt { font-weight: bold; }
|
|
.footpara { display: inline; }
|
|
.footdef { margin-bottom: 1em; }
|
|
.figure { padding: 1em; }
|
|
.figure p { text-align: center; }
|
|
.inlinetask {
|
|
padding: 10px;
|
|
border: 2px solid gray;
|
|
margin: 10px;
|
|
background: #ffffcc;
|
|
}
|
|
#org-div-home-and-up
|
|
{ text-align: right; font-size: 70%; white-space: nowrap; }
|
|
textarea { overflow-x: auto; }
|
|
.linenr { font-size: smaller }
|
|
.code-highlighted { background-color: #ffff00; }
|
|
.org-info-js_info-navigation { border-style: none; }
|
|
#org-info-js_console-label
|
|
{ font-size: 10px; font-weight: bold; white-space: nowrap; }
|
|
.org-info-js_search-highlight
|
|
{ background-color: #ffff00; color: #000000; font-weight: bold; }
|
|
.org-svg { width: 90%; }
|
|
/*]]>*/-->
|
|
</style>
|
|
<link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
|
|
|
|
<script type="text/javascript" src="org-info.js">
|
|
/**
|
|
*
|
|
* @source: org-info.js
|
|
*
|
|
* @licstart The following is the entire license notice for the
|
|
* JavaScript code in org-info.js.
|
|
*
|
|
* Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
|
*
|
|
*
|
|
* The JavaScript code in this tag is free software: you can
|
|
* redistribute it and/or modify it under the terms of the GNU
|
|
* General Public License (GNU GPL) as published by the Free Software
|
|
* Foundation, either version 3 of the License, or (at your option)
|
|
* any later version. The code is distributed WITHOUT ANY WARRANTY;
|
|
* without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
* FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
|
*
|
|
* As additional permission under GNU GPL version 3 section 7, you
|
|
* may distribute non-source (e.g., minimized or compacted) forms of
|
|
* that code without the copy of the GNU GPL normally required by
|
|
* section 4, provided you include this license notice and a URL
|
|
* through which recipients can access the Corresponding Source.
|
|
*
|
|
* @licend The above is the entire license notice
|
|
* for the JavaScript code in org-info.js.
|
|
*
|
|
*/
|
|
</script>
|
|
|
|
<script type="text/javascript">
|
|
|
|
/*
|
|
@licstart The following is the entire license notice for the
|
|
JavaScript code in this tag.
|
|
|
|
Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
|
|
|
The JavaScript code in this tag is free software: you can
|
|
redistribute it and/or modify it under the terms of the GNU
|
|
General Public License (GNU GPL) as published by the Free Software
|
|
Foundation, either version 3 of the License, or (at your option)
|
|
any later version. The code is distributed WITHOUT ANY WARRANTY;
|
|
without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
|
|
|
As additional permission under GNU GPL version 3 section 7, you
|
|
may distribute non-source (e.g., minimized or compacted) forms of
|
|
that code without the copy of the GNU GPL normally required by
|
|
section 4, provided you include this license notice and a URL
|
|
through which recipients can access the Corresponding Source.
|
|
|
|
|
|
@licend The above is the entire license notice
|
|
for the JavaScript code in this tag.
|
|
*/
|
|
|
|
<!--/*--><![CDATA[/*><!--*/
|
|
org_html_manager.set("TOC_DEPTH", "4");
|
|
org_html_manager.set("LINK_HOME", "index.html");
|
|
org_html_manager.set("LINK_UP", "");
|
|
org_html_manager.set("LOCAL_TOC", "1");
|
|
org_html_manager.set("VIEW_BUTTONS", "0");
|
|
org_html_manager.set("MOUSE_HINT", "underline");
|
|
org_html_manager.set("FIXED_TOC", "0");
|
|
org_html_manager.set("TOC", "1");
|
|
org_html_manager.set("VIEW", "info");
|
|
org_html_manager.setup(); // activate after the parameters are set
|
|
/*]]>*///-->
|
|
</script>
|
|
<script type="text/javascript">
|
|
/*
|
|
@licstart The following is the entire license notice for the
|
|
JavaScript code in this tag.
|
|
|
|
Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
|
|
|
The JavaScript code in this tag is free software: you can
|
|
redistribute it and/or modify it under the terms of the GNU
|
|
General Public License (GNU GPL) as published by the Free Software
|
|
Foundation, either version 3 of the License, or (at your option)
|
|
any later version. The code is distributed WITHOUT ANY WARRANTY;
|
|
without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
|
|
|
As additional permission under GNU GPL version 3 section 7, you
|
|
may distribute non-source (e.g., minimized or compacted) forms of
|
|
that code without the copy of the GNU GPL normally required by
|
|
section 4, provided you include this license notice and a URL
|
|
through which recipients can access the Corresponding Source.
|
|
|
|
|
|
@licend The above is the entire license notice
|
|
for the JavaScript code in this tag.
|
|
*/
|
|
<!--/*--><![CDATA[/*><!--*/
|
|
function CodeHighlightOn(elem, id)
|
|
{
|
|
var target = document.getElementById(id);
|
|
if(null != target) {
|
|
elem.cacheClassElem = elem.className;
|
|
elem.cacheClassTarget = target.className;
|
|
target.className = "code-highlighted";
|
|
elem.className = "code-highlighted";
|
|
}
|
|
}
|
|
function CodeHighlightOff(elem, id)
|
|
{
|
|
var target = document.getElementById(id);
|
|
if(elem.cacheClassElem)
|
|
elem.className = elem.cacheClassElem;
|
|
if(elem.cacheClassTarget)
|
|
target.className = elem.cacheClassTarget;
|
|
}
|
|
/*]]>*///-->
|
|
</script>
|
|
</head>
|
|
<body>
|
|
<div id="org-div-home-and-up">
|
|
<a accesskey="h" href=""> UP </a>
|
|
|
|
|
<a accesskey="H" href="index.html"> HOME </a>
|
|
</div><div id="content">
|
|
<h1 class="title">Context</h1>
|
|
<div id="table-of-contents">
|
|
<h2>Table of Contents</h2>
|
|
<div id="text-table-of-contents">
|
|
<ul>
|
|
<li><a href="#org8c85af8">1. Context handling</a>
|
|
<ul>
|
|
<li><a href="#org867d3ff">1.1. Data structure</a></li>
|
|
<li><a href="#orgaefc291">1.2. Creation</a></li>
|
|
<li><a href="#orgf26d5f5">1.3. Locking</a></li>
|
|
<li><a href="#orgf2946a9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
|
<li><a href="#org18b154a">1.5. Destroy</a></li>
|
|
</ul>
|
|
</li>
|
|
</ul>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8c85af8" class="outline-2">
|
|
<h2 id="org8c85af8"><span class="section-number-2">1</span> Context handling</h2>
|
|
<div class="outline-text-2" id="text-1">
|
|
<p>
|
|
The context variable is a handle for the state of the library,
|
|
and is stored in a data structure which can't be seen outside of
|
|
the library. To simplify compatibility with other languages, the
|
|
pointer to the internal data structure is converted into a 64-bit
|
|
signed integer, defined in the <code>qmckl_context</code> type.
|
|
A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
|
<code>NULL</code> pointer.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c" id="org94bcf71"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
An immutable context would have required to implement a garbage
|
|
collector. To keep the library simple, we have chosen to implement
|
|
the context as a mutable data structure, so it has to be handled
|
|
with care.
|
|
</p>
|
|
|
|
<p>
|
|
By convention, in this file <code>context</code> is a <code>qmckl_context</code> variable
|
|
and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org867d3ff" class="outline-3">
|
|
<h3 id="org867d3ff"><span class="section-number-3">1.1</span> Data structure</h3>
|
|
<div class="outline-text-3" id="text-1-1">
|
|
<p>
|
|
The context keeps a ``date'' that allows to check which data needs
|
|
to be recomputed. The date is incremented when the electron
|
|
coordinates are updated.
|
|
</p>
|
|
|
|
<p>
|
|
When a new element is added to the context, the functions
|
|
<a href="#orgaefc291">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org18b154a">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgf2946a9">qmckl<sub>context</sub><sub>copy</sub></a>
|
|
should be updated inorder to make deep copies.
|
|
</p>
|
|
|
|
|
|
<p>
|
|
A tag is used internally to check if the memory domain pointed
|
|
by a pointer is a valid context. This allows to check that even if
|
|
the pointer associated with a context is non-null, we can still
|
|
verify that it points to the expected data structure.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">VALID_TAG</span> 0xBEEFFACE
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">INVALID_TAG</span> 0xDEADBEEF
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
The <code>qmckl_context_check</code> function checks if the domain pointed by
|
|
the pointer is a valid context. It returns the input <code>qmckl_context</code>
|
|
if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_check</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) ;
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_check</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
|
|
|
/* <span style="color: #b22222;">Try to access memory </span>*/
|
|
<span style="color: #a020f0;">if</span> (ctx->tag != VALID_TAG) {
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> context;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgaefc291" class="outline-3">
|
|
<h3 id="orgaefc291"><span class="section-number-3">1.2</span> Creation</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
To create a new context, <code>qmckl_context_create()</code> should be used.
|
|
</p>
|
|
<ul class="org-ul">
|
|
<li>Upon success, it returns a pointer to a new context with the <code>qmckl_context</code> type</li>
|
|
<li>It returns <code>QMCKL_NULL_CONTEXT</code> upon failure to allocate the internal data structure</li>
|
|
<li>A new context always has all its members initialized with a NULL value</li>
|
|
</ul>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_create</span>() {
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> =
|
|
(<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) malloc (<span style="color: #a020f0;">sizeof</span>(qmckl_context_struct));
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Set all pointers and values to NULL </span>*/
|
|
{
|
|
memset(ctx, 0, <span style="color: #a020f0;">sizeof</span>(qmckl_context_struct));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Initialize lock </span>*/
|
|
{
|
|
<span style="color: #228b22;">pthread_mutexattr_t</span> <span style="color: #a0522d;">attr</span>;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
rc = pthread_mutexattr_init(&attr);
|
|
assert (rc == 0);
|
|
|
|
(<span style="color: #228b22;">void</span>) pthread_mutexattr_settype(&attr, PTHREAD_MUTEX_RECURSIVE);
|
|
|
|
rc = pthread_mutex_init ( &(ctx->mutex), &attr);
|
|
assert (rc == 0);
|
|
|
|
(<span style="color: #228b22;">void</span>) pthread_mutexattr_destroy(&attr);
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Initialize data </span>*/
|
|
{
|
|
ctx->tag = VALID_TAG;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span> = (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span>) ctx;
|
|
assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT );
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
ctx->numprec.precision = QMCKL_DEFAULT_PRECISION;
|
|
ctx->numprec.range = QMCKL_DEFAULT_RANGE;
|
|
|
|
rc = qmckl_init_electron(context);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_init_nucleus(context);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_init_ao_basis(context);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Allocate qmckl_memory_struct </span>*/
|
|
{
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span> = 128L;
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> * <span style="color: #a0522d;">new_array</span> = calloc(size, <span style="color: #a020f0;">sizeof</span>(qmckl_memory_info_struct));
|
|
<span style="color: #a020f0;">if</span> (new_array == <span style="color: #008b8b;">NULL</span>) {
|
|
free(ctx);
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
memset( &(new_array[0]), 0, <span style="color: #228b22;">size</span> * <span style="color: #a020f0;">sizeof</span>(qmckl_memory_info_struct) );
|
|
|
|
ctx->memory.element = new_array;
|
|
ctx->memory.array_size = size;
|
|
ctx->memory.n_allocated = (<span style="color: #228b22;">size_t</span>) 0;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> (<span style="color: #228b22;">qmckl_context</span>) ctx;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-orgf26d5f5" class="outline-3">
|
|
<h3 id="orgf26d5f5"><span class="section-number-3">1.3</span> Locking</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
For thread safety, the context may be locked/unlocked. The lock is
|
|
initialized with the <code>PTHREAD_MUTEX_RECURSIVE</code> attribute, and the
|
|
number of times the thread has locked it is saved in the
|
|
<code>lock_count</code> attribute.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_lock</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT)
|
|
<span style="color: #a020f0;">return</span> ;
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
|
errno = 0;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span> = pthread_mutex_lock( &(ctx->mutex) );
|
|
<span style="color: #a020f0;">if</span> (rc != 0) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"DEBUG qmckl_lock:%s\n"</span>, strerror(rc) );
|
|
fflush(stderr);
|
|
}
|
|
assert (rc == 0);
|
|
ctx->lock_count += 1;
|
|
/*
|
|
<span style="color: #b22222;"> printf(" lock : %d\n", ctx->lock_count);</span>
|
|
*/
|
|
}
|
|
|
|
<span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_unlock</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc</span> = pthread_mutex_unlock( &(ctx->mutex) );
|
|
<span style="color: #a020f0;">if</span> (rc != 0) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"DEBUG qmckl_unlock:%s\n"</span>, strerror(rc) );
|
|
fflush(stderr);
|
|
}
|
|
assert (rc == 0);
|
|
ctx->lock_count -= 1;
|
|
/*
|
|
<span style="color: #b22222;"> printf("unlock : %d\n", ctx->lock_count);</span>
|
|
*/
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf2946a9" class="outline-3">
|
|
<h3 id="orgf2946a9"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<p>
|
|
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
|
<code>QMCKL_NULL_CONTEXT</code> upon failure.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span> <span style="color: #0000ff;">qmckl_context_copy</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">checked_context</span> = qmckl_context_check(context);
|
|
|
|
<span style="color: #a020f0;">if</span> (checked_context == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
/*
|
|
<span style="color: #b22222;"> qmckl_lock(context);</span>
|
|
<span style="color: #b22222;"> {</span>
|
|
|
|
<span style="color: #b22222;"> const qmckl_context_struct* const old_ctx =</span>
|
|
<span style="color: #b22222;"> (qmckl_context_struct* const) checked_context;</span>
|
|
|
|
<span style="color: #b22222;"> qmckl_context_struct* const new_ctx =</span>
|
|
<span style="color: #b22222;"> (qmckl_context_struct* const) malloc (context, sizeof(qmckl_context_struct));</span>
|
|
|
|
<span style="color: #b22222;"> if (new_ctx == NULL) {</span>
|
|
<span style="color: #b22222;"> qmckl_unlock(context);</span>
|
|
<span style="color: #b22222;"> return QMCKL_NULL_CONTEXT;</span>
|
|
<span style="color: #b22222;"> }</span>
|
|
|
|
<span style="color: #b22222;"> * Copy the old context on the new one *</span>
|
|
<span style="color: #b22222;"> * TODO Deep copies should be done here *</span>
|
|
<span style="color: #b22222;"> memcpy(new_ctx, old_ctx, sizeof(qmckl_context_struct));</span>
|
|
|
|
<span style="color: #b22222;"> qmckl_unlock( (qmckl_context) new_ctx );</span>
|
|
|
|
<span style="color: #b22222;"> return (qmckl_context) new_ctx;</span>
|
|
<span style="color: #b22222;"> }</span>
|
|
<span style="color: #b22222;"> qmckl_unlock(context);</span>
|
|
*/
|
|
<span style="color: #a020f0;">return</span> QMCKL_NULL_CONTEXT;
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org18b154a" class="outline-3">
|
|
<h3 id="org18b154a"><span class="section-number-3">1.5</span> Destroy</h3>
|
|
<div class="outline-text-3" id="text-1-5">
|
|
<p>
|
|
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
|
It frees the context, and returns the previous context.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_context_destroy</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">checked_context</span> = qmckl_context_check(context);
|
|
<span style="color: #a020f0;">if</span> (checked_context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
|
|
|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>); /* <span style="color: #b22222;">Shouldn't be possible because the context is valid </span>*/
|
|
|
|
qmckl_lock(context);
|
|
{
|
|
/* <span style="color: #b22222;">Memory: Remove all allocated data </span>*/
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">pos</span> = (<span style="color: #228b22;">size_t</span>) 0 ; pos < ctx->memory.array_size ; ++pos) {
|
|
<span style="color: #a020f0;">if</span> (ctx->memory.element[pos].pointer != <span style="color: #008b8b;">NULL</span>) {
|
|
free(ctx->memory.element[pos].pointer);
|
|
memset( &(ctx->memory.element[pos]), 0, <span style="color: #a020f0;">sizeof</span>(qmckl_memory_info_struct) );
|
|
ctx->memory.n_allocated -= 1;
|
|
}
|
|
}
|
|
assert (ctx->memory.n_allocated == (<span style="color: #228b22;">size_t</span>) 0);
|
|
free(ctx->memory.element);
|
|
ctx->memory.element = <span style="color: #008b8b;">NULL</span>;
|
|
ctx->memory.array_size = (<span style="color: #228b22;">size_t</span>) 0;
|
|
}
|
|
qmckl_unlock(context);
|
|
|
|
ctx->tag = INVALID_TAG;
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">rc_destroy</span> = pthread_mutex_destroy( &(ctx->mutex) );
|
|
<span style="color: #a020f0;">if</span> (rc_destroy != 0) {
|
|
/* <span style="color: #b22222;">DEBUG </span>*/
|
|
fprintf(stderr, <span style="color: #8b2252;">"qmckl_context_destroy: %s (count = %d)\n"</span>, strerror(rc_destroy), ctx->lock_count);
|
|
abort();
|
|
}
|
|
|
|
free(ctx);
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|