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|
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|
||||
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<a accesskey="H" href="index.html"> HOME </a>
|
||||
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|
||||
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|
||||
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|
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|
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|
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|
||||
<li><a href="#orgb4425b2">1. Using QMCkl</a></li>
|
||||
<li><a href="#org1737381">2. Developing in QMCkl</a>
|
||||
<li><a href="#org3e0149a">1. Using QMCkl</a></li>
|
||||
<li><a href="#org9b845d5">2. Developing in QMCkl</a>
|
||||
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|
||||
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|
||||
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|
||||
<li><a href="#org9bed5f7">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7a97eb2">2.4. Coding rules</a></li>
|
||||
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|
||||
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|
||||
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|
||||
<li><a href="#orgc4e27dc">2.8. Global state</a></li>
|
||||
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|
||||
<li><a href="#orgfab3614">2.10. Low-level functions</a></li>
|
||||
<li><a href="#org92b2c80">2.11. High-level functions</a></li>
|
||||
<li><a href="#org539099d">2.12. Numerical precision</a></li>
|
||||
<li><a href="#org86e4cd8">2.13. Algorithms</a></li>
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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<h2 id="orgb4425b2"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
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|
||||
<h2 id="org3e0149a"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
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|
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|
||||
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||||
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|
||||
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|
||||
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|
||||
|
||||
<div id="outline-container-org1737381" class="outline-2">
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<h2 id="org1737381"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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|
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<h2 id="org9b845d5"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5b75e12" class="outline-3">
|
||||
<h3 id="org5b75e12"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgb64898a" class="outline-3">
|
||||
<h3 id="orgb64898a"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
||||
@ -435,8 +357,8 @@ interactively, in the same spirit as Jupyter notebooks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5838277" class="outline-3">
|
||||
<h3 id="org5838277"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div id="outline-container-orge108c51" class="outline-3">
|
||||
<h3 id="orge108c51"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
|
||||
@ -467,8 +389,8 @@ org-mode.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bed5f7" class="outline-3">
|
||||
<h3 id="org9bed5f7"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org0b3a47c" class="outline-3">
|
||||
<h3 id="org0b3a47c"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in
|
||||
@ -516,8 +438,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a97eb2" class="outline-3">
|
||||
<h3 id="org7a97eb2"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org084dfc6" class="outline-3">
|
||||
<h3 id="org084dfc6"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -535,8 +457,8 @@ Compliance can be checked with <code>cppcheck</code> as:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e047bf" class="outline-3">
|
||||
<h3 id="org9e047bf"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orge7daa03" class="outline-3">
|
||||
<h3 id="orge7daa03"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -547,8 +469,8 @@ functions (see below).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd922e9c" class="outline-3">
|
||||
<h3 id="orgd922e9c"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgc5c3c7b" class="outline-3">
|
||||
<h3 id="orgc5c3c7b"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -573,8 +495,8 @@ form is allowed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd4de4b" class="outline-3">
|
||||
<h3 id="orgdd4de4b"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgc4f250e" class="outline-3">
|
||||
<h3 id="orgc4f250e"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
|
||||
@ -606,15 +528,15 @@ bindings in other languages in other repositories.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4e27dc" class="outline-3">
|
||||
<h3 id="orgc4e27dc"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-orgf35703b" class="outline-3">
|
||||
<h3 id="orgf35703b"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgeaf04ec">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org3008fa7">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
@ -628,8 +550,8 @@ the state is done by setters and getters, prefixed by
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21cbcd0" class="outline-3">
|
||||
<h3 id="org21cbcd0"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-org88ee144" class="outline-3">
|
||||
<h3 id="org88ee144"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -717,8 +639,8 @@ and the types definitions should be written in the <code>*_f_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfab3614" class="outline-3">
|
||||
<h3 id="orgfab3614"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org4f96947" class="outline-3">
|
||||
<h3 id="org4f96947"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
@ -727,14 +649,14 @@ the function call tree (they don't call any other QMCkl function).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#orgeaf04ec"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org3008fa7"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92b2c80" class="outline-3">
|
||||
<h3 id="org92b2c80"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org3abcfa1" class="outline-3">
|
||||
<h3 id="org3abcfa1"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
@ -747,27 +669,27 @@ temporary storage, to simplify the use of accelerators.
|
||||
<p>
|
||||
The high-level functions should be pure, unless the introduction
|
||||
of non-purity is justified. All the side effects should be made in
|
||||
the <a href="#orgeaf04ec"><code>context</code></a> variable.
|
||||
the <a href="#org3008fa7"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org539099d" class="outline-3">
|
||||
<h3 id="org539099d"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orga7a1fee" class="outline-3">
|
||||
<h3 id="orga7a1fee"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
The number of bits of precision required for a function should be
|
||||
given as an input of low-level computational functions. This input
|
||||
will be used to define the values of the different thresholds that
|
||||
might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#orgeaf04ec"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org3008fa7"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86e4cd8" class="outline-3">
|
||||
<h3 id="org86e4cd8"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org1795a61" class="outline-3">
|
||||
<h3 id="org1795a61"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -782,8 +704,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:30</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
243
qmckl_ao.html
243
qmckl_ao.html
@ -3,12 +3,11 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-28 Wed 11:31 -->
|
||||
<!-- 2021-04-29 Thu 23:28 -->
|
||||
<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>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
@ -180,79 +179,6 @@
|
||||
.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
|
||||
@ -323,62 +249,58 @@ for the JavaScript code in this tag.
|
||||
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS_HTML"></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">
|
||||
<div id="content">
|
||||
<h1 class="title">Atomic Orbitals</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfb81763">1. Context</a>
|
||||
<li><a href="#orgd534cfd">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org830f2cd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc30f38b">1.2. Access functions</a></li>
|
||||
<li><a href="#org710293f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6381630">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org1d63960">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcfe1cc4">1.2. Access functions</a></li>
|
||||
<li><a href="#org33683cc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1558238">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d994ee">2. Polynomial part</a>
|
||||
<li><a href="#orge383190">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2da5476">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org5ccbb7e">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgab6dd95">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf45dea5">2.1.2. C Header</a></li>
|
||||
<li><a href="#orgea5f3d2">2.1.3. Source</a></li>
|
||||
<li><a href="#org920d9c0">2.1.4. C interface</a></li>
|
||||
<li><a href="#orge2cabf5">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgb9038f8">2.1.6. Test</a></li>
|
||||
<li><a href="#orgc7214dc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5211160">2.1.2. C Header</a></li>
|
||||
<li><a href="#orgd5c7f20">2.1.3. Source</a></li>
|
||||
<li><a href="#org0837fbc">2.1.4. C interface</a></li>
|
||||
<li><a href="#org80c0b13">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org43328c0">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org251c210">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org67a2a4b">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org474bb16">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org5bb941d">2.2.2. C Header</a></li>
|
||||
<li><a href="#org6f34b90">2.2.3. Source</a></li>
|
||||
<li><a href="#org03b7bf4">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgd5f958c">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org4271b54">2.2.6. Test</a></li>
|
||||
<li><a href="#org39b810f">2.2.1. Requirements</a></li>
|
||||
<li><a href="#orgecbd024">2.2.2. C Header</a></li>
|
||||
<li><a href="#org77cb9ed">2.2.3. Source</a></li>
|
||||
<li><a href="#orgf06c3e3">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgf961be1">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgd8a5a3c">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c96f67">3. Radial part</a>
|
||||
<li><a href="#org4375dce">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgadbc940">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb6dca01">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orga75162f">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org4e27213">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org96d3dff">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orgc0040d0">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ed16e7">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgccbf263">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb81763" class="outline-2">
|
||||
<h2 id="orgfb81763"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd534cfd" class="outline-2">
|
||||
<h2 id="orgd534cfd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -503,8 +425,8 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org830f2cd" class="outline-3">
|
||||
<h3 id="org830f2cd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1d63960" class="outline-3">
|
||||
<h3 id="org1d63960"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
||||
@ -533,8 +455,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc30f38b" class="outline-3">
|
||||
<h3 id="orgc30f38b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgcfe1cc4" class="outline-3">
|
||||
<h3 id="orgcfe1cc4"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -548,8 +470,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org710293f" class="outline-3">
|
||||
<h3 id="org710293f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org33683cc" class="outline-3">
|
||||
<h3 id="org33683cc"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -572,17 +494,17 @@ called. When
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6381630" class="outline-3">
|
||||
<h3 id="org6381630"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org1558238" class="outline-3">
|
||||
<h3 id="org1558238"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d994ee" class="outline-2">
|
||||
<h2 id="org5d994ee"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-orge383190" class="outline-2">
|
||||
<h2 id="orge383190"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2da5476" class="outline-3">
|
||||
<h3 id="org2da5476"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org5ccbb7e" class="outline-3">
|
||||
<h3 id="org5ccbb7e"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -594,7 +516,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org5da58e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc0da02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +574,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab6dd95" class="outline-4">
|
||||
<h4 id="orgab6dd95"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc7214dc" class="outline-4">
|
||||
<h4 id="orgc7214dc"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -666,8 +588,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf45dea5" class="outline-4">
|
||||
<h4 id="orgf45dea5"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org5211160" class="outline-4">
|
||||
<h4 id="org5211160"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
|
||||
@ -682,8 +604,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea5f3d2" class="outline-4">
|
||||
<h4 id="orgea5f3d2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd5c7f20" class="outline-4">
|
||||
<h4 id="orgd5c7f20"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -734,15 +656,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org920d9c0" class="outline-4">
|
||||
<h4 id="org920d9c0"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org0837fbc" class="outline-4">
|
||||
<h4 id="org0837fbc"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orge2cabf5" class="outline-4">
|
||||
<h4 id="orge2cabf5"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org80c0b13" class="outline-4">
|
||||
<h4 id="org80c0b13"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9038f8" class="outline-4">
|
||||
<h4 id="orgb9038f8"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-org43328c0" class="outline-4">
|
||||
<h4 id="org43328c0"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -751,8 +673,8 @@ the \(n\) points:
|
||||
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n, LDP </span>
|
||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> LMAX(:) </span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n, LDP</span>
|
||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> LMAX(:)</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> X(:), P(:,:)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> epsilon</span>
|
||||
@ -793,8 +715,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org251c210" class="outline-3">
|
||||
<h3 id="org251c210"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org67a2a4b" class="outline-3">
|
||||
<h3 id="org67a2a4b"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -839,7 +761,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org8199efc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org064713a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -918,8 +840,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org474bb16" class="outline-4">
|
||||
<h4 id="org474bb16"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org39b810f" class="outline-4">
|
||||
<h4 id="org39b810f"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -944,8 +866,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bb941d" class="outline-4">
|
||||
<h4 id="org5bb941d"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orgecbd024" class="outline-4">
|
||||
<h4 id="orgecbd024"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
||||
@ -963,8 +885,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f34b90" class="outline-4">
|
||||
<h4 id="org6f34b90"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org77cb9ed" class="outline-4">
|
||||
<h4 id="org77cb9ed"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -1099,16 +1021,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03b7bf4" class="outline-4">
|
||||
<h4 id="org03b7bf4"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-orgf06c3e3" class="outline-4">
|
||||
<h4 id="orgf06c3e3"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5f958c" class="outline-4">
|
||||
<h4 id="orgd5f958c"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgf961be1" class="outline-4">
|
||||
<h4 id="orgf961be1"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4271b54" class="outline-4">
|
||||
<h4 id="org4271b54"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-orgd8a5a3c" class="outline-4">
|
||||
<h4 id="orgd8a5a3c"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -1213,12 +1135,12 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c96f67" class="outline-2">
|
||||
<h2 id="org5c96f67"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org4375dce" class="outline-2">
|
||||
<h2 id="org4375dce"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgadbc940" class="outline-3">
|
||||
<h3 id="orgadbc940"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org4e27213" class="outline-3">
|
||||
<h3 id="org4e27213"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1450,21 +1372,20 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6dca01" class="outline-3">
|
||||
<h3 id="orgb6dca01"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org96d3dff" class="outline-3">
|
||||
<h3 id="org96d3dff"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga75162f" class="outline-3">
|
||||
<h3 id="orga75162f"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-orgc0040d0" class="outline-3">
|
||||
<h3 id="orgc0040d0"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8ed16e7" class="outline-2">
|
||||
<h2 id="org8ed16e7"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgccbf263" class="outline-2">
|
||||
<h2 id="orgccbf263"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,12 +3,11 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-28 Wed 11:31 -->
|
||||
<!-- 2021-04-29 Thu 23:28 -->
|
||||
<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[/*><!--*/
|
||||
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|
||||
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|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
||||
<link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
|
||||
|
||||
<script type="text/javascript" src="org-info.js">
|
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|
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|
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|
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|
||||
* JavaScript code in org-info.js.
|
||||
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|
||||
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|
||||
*
|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
* FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
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|
||||
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|
||||
* 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
|
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* through which recipients can access the Corresponding Source.
|
||||
*
|
||||
* @licend The above is the entire license notice
|
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* for the JavaScript code in org-info.js.
|
||||
*
|
||||
*/
|
||||
</script>
|
||||
|
||||
<script type="text/javascript">
|
||||
|
||||
/*
|
||||
@licstart The following is the entire license notice for the
|
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JavaScript code in this tag.
|
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|
||||
Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
||||
|
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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.
|
||||
|
||||
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|
||||
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
|
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|
||||
|
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|
||||
@licend The above is the entire license notice
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for the JavaScript code in this tag.
|
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|
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|
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|
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/*
|
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@licstart The following is the entire license notice for the
|
||||
@ -301,31 +227,27 @@ for the JavaScript code in this tag.
|
||||
</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">
|
||||
<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="#orgfe190d0">1. Context handling</a>
|
||||
<li><a href="#org8c9157f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org6326ad7">1.1. Data structure</a></li>
|
||||
<li><a href="#org5ff4136">1.2. Creation</a></li>
|
||||
<li><a href="#orgbd8fcdc">1.3. Locking</a></li>
|
||||
<li><a href="#orga54612d">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org44f4382">1.5. Destroy</a></li>
|
||||
<li><a href="#org906fe9e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaaae7fc">1.2. Creation</a></li>
|
||||
<li><a href="#org8cb85f2">1.3. Locking</a></li>
|
||||
<li><a href="#org8ab3169">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgb1d735d">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe190d0" class="outline-2">
|
||||
<h2 id="orgfe190d0"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org8c9157f" class="outline-2">
|
||||
<h2 id="org8c9157f"><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,
|
||||
@ -338,7 +260,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org862b374"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<pre class="src src-c" id="orgc3e1885"><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>
|
||||
@ -356,8 +278,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6326ad7" class="outline-3">
|
||||
<h3 id="org6326ad7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org906fe9e" class="outline-3">
|
||||
<h3 id="org906fe9e"><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
|
||||
@ -367,7 +289,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org5ff4136">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org44f4382">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orga54612d">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgaaae7fc">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgb1d735d">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org8ab3169">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +338,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ff4136" class="outline-3">
|
||||
<h3 id="org5ff4136"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgaaae7fc" class="outline-3">
|
||||
<h3 id="orgaaae7fc"><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.
|
||||
@ -491,8 +413,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbd8fcdc" class="outline-3">
|
||||
<h3 id="orgbd8fcdc"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org8cb85f2" class="outline-3">
|
||||
<h3 id="org8cb85f2"><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
|
||||
@ -537,8 +459,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga54612d" class="outline-3">
|
||||
<h3 id="orga54612d"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org8ab3169" class="outline-3">
|
||||
<h3 id="org8ab3169"><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
|
||||
@ -569,8 +491,8 @@ number of times the thread has locked it is saved in the
|
||||
<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;"> * 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>
|
||||
@ -586,8 +508,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org44f4382" class="outline-3">
|
||||
<h3 id="org44f4382"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgb1d735d" class="outline-3">
|
||||
<h3 id="orgb1d735d"><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.
|
||||
@ -640,8 +562,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,12 +3,11 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-28 Wed 11:31 -->
|
||||
<!-- 2021-04-29 Thu 23:28 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
@ -180,79 +179,6 @@
|
||||
.org-svg { width: 90%; }
|
||||
/*]]>*/-->
|
||||
</style>
|
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<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[/*><!--*/
|
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org_html_manager.set("TOC_DEPTH", "4");
|
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org_html_manager.set("LINK_HOME", "index.html");
|
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org_html_manager.set("LINK_UP", "");
|
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org_html_manager.set("LOCAL_TOC", "1");
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org_html_manager.set("MOUSE_HINT", "underline");
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org_html_manager.set("VIEW", "info");
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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
|
||||
@ -323,36 +249,32 @@ for the JavaScript code in this tag.
|
||||
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS_HTML"></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">
|
||||
<div id="content">
|
||||
<h1 class="title">Inter-particle distances</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7e3d157">1. Squared distance</a>
|
||||
<li><a href="#org69bd663">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf276b1b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orga28d0d6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2c7e2fc">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org9361ff0">1.1.2. C header</a></li>
|
||||
<li><a href="#org44d51b5">1.1.3. Source</a></li>
|
||||
<li><a href="#orgccf825b">1.1.4. Performance</a></li>
|
||||
<li><a href="#org852d4c7">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org86e3200">1.1.2. C header</a></li>
|
||||
<li><a href="#orgf8b52c7">1.1.3. Source</a></li>
|
||||
<li><a href="#org7c52ed1">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9bc1aa">2. Distance</a>
|
||||
<li><a href="#org54d0636">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgacb09f7">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgea41f92">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2f056d0">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org81fa37c">2.1.2. C header</a></li>
|
||||
<li><a href="#org7d1f8df">2.1.3. Source</a></li>
|
||||
<li><a href="#org650a273">2.1.4. Performance</a></li>
|
||||
<li><a href="#org467fe03">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd9d5151">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf10c73a">2.1.3. Source</a></li>
|
||||
<li><a href="#org477f7f8">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -361,12 +283,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e3d157" class="outline-2">
|
||||
<h2 id="org7e3d157"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org69bd663" class="outline-2">
|
||||
<h2 id="org69bd663"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf276b1b" class="outline-3">
|
||||
<h3 id="orgf276b1b"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orga28d0d6" class="outline-3">
|
||||
<h3 id="orga28d0d6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -379,7 +301,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgbf917d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c340a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -472,8 +394,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c7e2fc" class="outline-4">
|
||||
<h4 id="org2c7e2fc"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org852d4c7" class="outline-4">
|
||||
<h4 id="org852d4c7"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -491,8 +413,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9361ff0" class="outline-4">
|
||||
<h4 id="org9361ff0"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org86e3200" class="outline-4">
|
||||
<h4 id="org86e3200"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -512,8 +434,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44d51b5" class="outline-4">
|
||||
<h4 id="org44d51b5"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf8b52c7" class="outline-4">
|
||||
<h4 id="orgf8b52c7"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -648,8 +570,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccf825b" class="outline-4">
|
||||
<h4 id="orgccf825b"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7c52ed1" class="outline-4">
|
||||
<h4 id="org7c52ed1"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -659,12 +581,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc9bc1aa" class="outline-2">
|
||||
<h2 id="orgc9bc1aa"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org54d0636" class="outline-2">
|
||||
<h2 id="org54d0636"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgacb09f7" class="outline-3">
|
||||
<h3 id="orgacb09f7"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgea41f92" class="outline-3">
|
||||
<h3 id="orgea41f92"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -677,7 +599,7 @@ pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org238ed41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcd776f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -770,8 +692,8 @@ pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f056d0" class="outline-4">
|
||||
<h4 id="org2f056d0"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org467fe03" class="outline-4">
|
||||
<h4 id="org467fe03"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -789,8 +711,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81fa37c" class="outline-4">
|
||||
<h4 id="org81fa37c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd9d5151" class="outline-4">
|
||||
<h4 id="orgd9d5151"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -810,8 +732,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d1f8df" class="outline-4">
|
||||
<h4 id="org7d1f8df"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf10c73a" class="outline-4">
|
||||
<h4 id="orgf10c73a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -950,8 +872,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org650a273" class="outline-4">
|
||||
<h4 id="org650a273"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org477f7f8" class="outline-4">
|
||||
<h4 id="org477f7f8"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -963,8 +885,7 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,12 +3,11 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-28 Wed 11:31 -->
|
||||
<!-- 2021-04-29 Thu 23:28 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
@ -180,79 +179,6 @@
|
||||
.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
|
||||
@ -301,31 +227,27 @@ for the JavaScript code in this tag.
|
||||
</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">
|
||||
<div id="content">
|
||||
<h1 class="title">Electrons</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org285d037">1. Context</a>
|
||||
<li><a href="#orgcd420fa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4b36329">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfc62be3">1.2. Access functions</a></li>
|
||||
<li><a href="#org839d63f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgea7612a">1.4. Test</a></li>
|
||||
<li><a href="#orga2a84e6">1.1. Data structure</a></li>
|
||||
<li><a href="#org1c58505">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf79563c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org93d1af7">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org919cbe2">2. Computation</a>
|
||||
<li><a href="#orgd163288">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org981688f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org49d5b96">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0835c5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfe4bb72">2.1.2. Compute</a></li>
|
||||
<li><a href="#org12b918c">2.1.3. Test</a></li>
|
||||
<li><a href="#org5b27404">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd0ac374">2.1.2. Compute</a></li>
|
||||
<li><a href="#org62c1e3e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +256,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org285d037" class="outline-2">
|
||||
<h2 id="org285d037"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcd420fa" class="outline-2">
|
||||
<h2 id="orgcd420fa"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -421,8 +343,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b36329" class="outline-3">
|
||||
<h3 id="org4b36329"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga2a84e6" class="outline-3">
|
||||
<h3 id="orga2a84e6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -450,8 +372,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc62be3" class="outline-3">
|
||||
<h3 id="orgfc62be3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1c58505" class="outline-3">
|
||||
<h3 id="org1c58505"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to electrons have been set, the
|
||||
@ -465,8 +387,8 @@ following function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org839d63f" class="outline-3">
|
||||
<h3 id="org839d63f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf79563c" class="outline-3">
|
||||
<h3 id="orgf79563c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -496,8 +418,8 @@ electrons have been set.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea7612a" class="outline-3">
|
||||
<h3 id="orgea7612a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org93d1af7" class="outline-3">
|
||||
<h3 id="org93d1af7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -542,8 +464,8 @@ rc = qmckl_set_electron_coord (context, coord);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org919cbe2" class="outline-2">
|
||||
<h2 id="org919cbe2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd163288" class="outline-2">
|
||||
<h2 id="orgd163288"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -556,12 +478,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org981688f" class="outline-3">
|
||||
<h3 id="org981688f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org49d5b96" class="outline-3">
|
||||
<h3 id="org49d5b96"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd0835c5" class="outline-4">
|
||||
<h4 id="orgd0835c5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5b27404" class="outline-4">
|
||||
<h4 id="org5b27404"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -570,10 +492,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe4bb72" class="outline-4">
|
||||
<h4 id="orgfe4bb72"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd0ac374" class="outline-4">
|
||||
<h4 id="orgd0ac374"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf68137d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd710b6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -670,8 +592,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12b918c" class="outline-4">
|
||||
<h4 id="org12b918c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org62c1e3e" class="outline-4">
|
||||
<h4 id="org62c1e3e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -693,8 +615,7 @@ rc = qmckl_get_electron_ee_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
270
qmckl_error.html
270
qmckl_error.html
@ -3,12 +3,11 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-28 Wed 11:31 -->
|
||||
<!-- 2021-04-29 Thu 23:28 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
@ -180,79 +179,6 @@
|
||||
.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
|
||||
@ -301,187 +227,22 @@ for the JavaScript code in this tag.
|
||||
</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">
|
||||
<div id="content">
|
||||
<h1 class="title">Error handling</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org970f36e"></a></li>
|
||||
<li><a href="#org826493d">1. Decoding errors</a></li>
|
||||
<li><a href="#org51e580d">2. Data structure in context</a></li>
|
||||
<li><a href="#orgae48835">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgb3a9c23">4. Failing</a></li>
|
||||
<li><a href="#orgfb39e1f">1. Decoding errors</a></li>
|
||||
<li><a href="#org38d2373">2. Data structure in context</a></li>
|
||||
<li><a href="#org2699279">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org47b2b18">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org970f36e" class="outline-2">
|
||||
<h2 id="org970f36e"></h2>
|
||||
<div class="outline-text-2" id="text-org970f36e">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
by the developer of the code calling the library.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
All the functions return with an exit code, defined as
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgf8d2553"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
|
||||
<p>
|
||||
The exit code returns the completion status of the function to the
|
||||
calling program. When a function call completed successfully,
|
||||
<code>QMCKL_SUCCESS</code> is returned. If one of the functions of
|
||||
the library fails to complete the requested task, an appropriate
|
||||
error code is returned to the program.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org3a3d0a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-right" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<thead>
|
||||
<tr>
|
||||
<th scope="col" class="org-left">Macro</th>
|
||||
<th scope="col" class="org-right">Code</th>
|
||||
<th scope="col" class="org-left">Description</th>
|
||||
</tr>
|
||||
</thead>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_SUCCESS</code></td>
|
||||
<td class="org-right">0</td>
|
||||
<td class="org-left">'Success'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_1</code></td>
|
||||
<td class="org-right">1</td>
|
||||
<td class="org-left">'Invalid argument 1'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_2</code></td>
|
||||
<td class="org-right">2</td>
|
||||
<td class="org-left">'Invalid argument 2'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_3</code></td>
|
||||
<td class="org-right">3</td>
|
||||
<td class="org-left">'Invalid argument 3'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_4</code></td>
|
||||
<td class="org-right">4</td>
|
||||
<td class="org-left">'Invalid argument 4'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_5</code></td>
|
||||
<td class="org-right">5</td>
|
||||
<td class="org-left">'Invalid argument 5'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_6</code></td>
|
||||
<td class="org-right">6</td>
|
||||
<td class="org-left">'Invalid argument 6'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_7</code></td>
|
||||
<td class="org-right">7</td>
|
||||
<td class="org-left">'Invalid argument 7'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_8</code></td>
|
||||
<td class="org-right">8</td>
|
||||
<td class="org-left">'Invalid argument 8'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_9</code></td>
|
||||
<td class="org-right">9</td>
|
||||
<td class="org-left">'Invalid argument 9'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_ARG_10</code></td>
|
||||
<td class="org-right">10</td>
|
||||
<td class="org-left">'Invalid argument 10'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_FAILURE</code></td>
|
||||
<td class="org-right">101</td>
|
||||
<td class="org-left">'Failure'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_ERRNO</code></td>
|
||||
<td class="org-right">102</td>
|
||||
<td class="org-left">strerror(errno)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_CONTEXT</code></td>
|
||||
<td class="org-right">103</td>
|
||||
<td class="org-left">'Invalid context'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_ALLOCATION_FAILED</code></td>
|
||||
<td class="org-right">104</td>
|
||||
<td class="org-left">'Allocation failed'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_DEALLOCATION_FAILED</code></td>
|
||||
<td class="org-right">105</td>
|
||||
<td class="org-left">'De-allocation failed'</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>QMCKL_INVALID_EXIT_CODE</code></td>
|
||||
<td class="org-right">106</td>
|
||||
<td class="org-left">'Invalid exit code'</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<p>
|
||||
The <code>qmckl_string_of_error</code> converts an exit code into a string. The
|
||||
string is assumed to be large enough to contain the error message
|
||||
(typically 128 characters).
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org826493d" class="outline-2">
|
||||
<h2 id="org826493d"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgfb39e1f" class="outline-2">
|
||||
<h2 id="orgfb39e1f"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -575,8 +336,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51e580d" class="outline-2">
|
||||
<h2 id="org51e580d"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org38d2373" class="outline-2">
|
||||
<h2 id="org38d2373"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
@ -599,8 +360,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae48835" class="outline-2">
|
||||
<h2 id="orgae48835"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org2699279" class="outline-2">
|
||||
<h2 id="org2699279"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -646,8 +407,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3a9c23" class="outline-2">
|
||||
<h2 id="orgb3a9c23"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-org47b2b18" class="outline-2">
|
||||
<h2 id="org47b2b18"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -709,8 +470,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,12 +3,11 @@
|
||||
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|
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|
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<head>
|
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<!-- 2021-04-29 Thu 23:28 -->
|
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
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<meta name="viewport" content="width=device-width, initial-scale=1" />
|
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<title>Memory management</title>
|
||||
<meta name="generator" content="Org mode" />
|
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<meta name="author" content="TREX CoE" />
|
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<style type="text/css">
|
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<!--/*--><![CDATA[/*><!--*/
|
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|
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|
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|
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/*]]>*/-->
|
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|
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|
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|
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<script type="text/javascript" src="org-info.js">
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|
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* @licstart The following is the entire license notice for the
|
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* JavaScript code in org-info.js.
|
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|
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* Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
||||
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|
||||
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|
||||
* The JavaScript code in this tag is free software: you can
|
||||
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|
||||
* 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;
|
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|
||||
* FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
|
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|
||||
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|
||||
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|
||||
* 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
|
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* for the JavaScript code in org-info.js.
|
||||
*
|
||||
*/
|
||||
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|
||||
|
||||
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|
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|
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/*
|
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@licstart The following is the entire license notice for the
|
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JavaScript code in this tag.
|
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|
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
|
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|
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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)
|
||||
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|
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without even the implied warranty of MERCHANTABILITY or FITNESS
|
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|
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|
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|
||||
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|
||||
that code without the copy of the GNU GPL normally required by
|
||||
section 4, provided you include this license notice and a URL
|
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through which recipients can access the Corresponding Source.
|
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|
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|
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
|
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|
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|
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|
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|
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/*
|
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@licstart The following is the entire license notice for the
|
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@ -301,25 +227,21 @@ for the JavaScript code in this tag.
|
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</script>
|
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</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">
|
||||
<div id="content">
|
||||
<h1 class="title">Memory management</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0459698">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6efad30">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3b0f572">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgae0cbb2">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6428822">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgfbaa7d0">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0459698" class="outline-2">
|
||||
<h2 id="org0459698"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgae0cbb2" class="outline-2">
|
||||
<h2 id="orgae0cbb2"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +283,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6efad30" class="outline-2">
|
||||
<h2 id="org6efad30"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org6428822" class="outline-2">
|
||||
<h2 id="org6428822"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +293,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b0f572" class="outline-2">
|
||||
<h2 id="org3b0f572"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgfbaa7d0" class="outline-2">
|
||||
<h2 id="orgfbaa7d0"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -534,8 +456,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,12 +3,11 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-28 Wed 11:31 -->
|
||||
<!-- 2021-04-29 Thu 23:28 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
@ -180,79 +179,6 @@
|
||||
.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");
|
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org_html_manager.set("LINK_HOME", "index.html");
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|
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org_html_manager.set("LOCAL_TOC", "1");
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org_html_manager.set("MOUSE_HINT", "underline");
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org_html_manager.set("FIXED_TOC", "0");
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org_html_manager.set("TOC", "1");
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org_html_manager.set("VIEW", "info");
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/*]]>*///-->
|
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|
||||
<script type="text/javascript">
|
||||
/*
|
||||
@licstart The following is the entire license notice for the
|
||||
@ -323,26 +249,22 @@ for the JavaScript code in this tag.
|
||||
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS_HTML"></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">
|
||||
<div id="content">
|
||||
<h1 class="title">Numerical precision</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0ad7cc5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3a86eb7">2. Precision</a></li>
|
||||
<li><a href="#orga1f1c24">3. Range</a></li>
|
||||
<li><a href="#orgd4d90e8">4. Helper functions</a></li>
|
||||
<li><a href="#orgcae6c7e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orge25aa72">2. Precision</a></li>
|
||||
<li><a href="#orgd7a4b6c">3. Range</a></li>
|
||||
<li><a href="#orgf55446f">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ad7cc5" class="outline-2">
|
||||
<h2 id="org0ad7cc5"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgcae6c7e" class="outline-2">
|
||||
<h2 id="orgcae6c7e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +275,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org953188f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9327a36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -374,6 +296,12 @@ refers to the number of exponent bits.
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_DEFAULT_PRECISION</span> 53
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_DEFAULT_RANGE</span> 11
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_numprec_struct</span> {
|
||||
<span style="color: #228b22;">uint32_t</span> <span style="color: #a0522d;">precision</span>;
|
||||
@ -397,8 +325,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a86eb7" class="outline-2">
|
||||
<h2 id="org3a86eb7"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orge25aa72" class="outline-2">
|
||||
<h2 id="orge25aa72"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +413,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1f1c24" class="outline-2">
|
||||
<h2 id="orga1f1c24"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgd7a4b6c" class="outline-2">
|
||||
<h2 id="orgd7a4b6c"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +489,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd4d90e8" class="outline-2">
|
||||
<h2 id="orgd4d90e8"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf55446f" class="outline-2">
|
||||
<h2 id="orgf55446f"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -580,8 +508,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,12 +3,11 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-04-28 Wed 11:31 -->
|
||||
<!-- 2021-04-29 Thu 23:28 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Testing</title>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
<!--/*--><![CDATA[/*><!--*/
|
||||
.title { text-align: center;
|
||||
@ -180,79 +179,6 @@
|
||||
.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
|
||||
@ -301,17 +227,12 @@ for the JavaScript code in this tag.
|
||||
</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">
|
||||
<div id="content">
|
||||
<h1 class="title">Testing</h1>
|
||||
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 11:31</p>
|
||||
<p class="date">Created: 2021-04-29 Thu 23:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
16
theme.setup
16
theme.setup
@ -1,16 +0,0 @@
|
||||
# -*- mode: org; -*-
|
||||
|
||||
#+HTML_LINK_HOME: index.html
|
||||
#+OPTIONS: H:4 num:t toc:t \n:nil @:t ::t |:t ^:t -:t f:t *:t <:t d:(HIDE)
|
||||
|
||||
# SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
|
||||
|
||||
#+INFOJS_OPT: toc:t mouse:underline path:org-info.js
|
||||
#+HTML_HEAD: <link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
|
||||
|
||||
#+STARTUP: align fold nodlcheck hidestars oddeven lognotestate
|
||||
#+AUTHOR: TREX CoE
|
||||
#+LANGUAGE: en
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user