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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-05-12 Wed 21:34 -->
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<!-- 2021-05-12 Wed 21:39 -->
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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>QMCkl source code documentation</title>
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@ -349,7 +349,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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102
qmckl.html
102
qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-05-12 Wed 21:34 -->
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<!-- 2021-05-12 Wed 21:39 -->
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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>Introduction</title>
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@ -333,30 +333,30 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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<ul>
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<li><a href="#orgc08a808">1. Using QMCkl</a></li>
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<li><a href="#org8dafdc7">2. Developing in QMCkl</a>
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<li><a href="#orgeb83f63">1. Using QMCkl</a></li>
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||||
<li><a href="#org866f1ce">2. Developing in QMCkl</a>
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||||
<ul>
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<li><a href="#org20fe180">2.1. Literate programming</a></li>
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<li><a href="#orgca6ec27">2.2. Source code editing</a></li>
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<li><a href="#orge29e4f1">2.3. Choice of the programming language</a></li>
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<li><a href="#org6e5187e">2.4. Coding rules</a></li>
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<li><a href="#org9136f44">2.5. Design of the library</a></li>
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<li><a href="#orge0ef2ed">2.6. Naming conventions</a></li>
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<li><a href="#org9594bdd">2.7. Application programming interface</a></li>
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<li><a href="#org529bc82">2.8. Global state</a></li>
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<li><a href="#orgef4fc70">2.9. Headers</a></li>
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<li><a href="#org9c85629">2.10. Low-level functions</a></li>
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<li><a href="#org1bc6da4">2.11. High-level functions</a></li>
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<li><a href="#orge090f4d">2.12. Numerical precision</a></li>
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<li><a href="#org43a72d8">2.13. Algorithms</a></li>
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<li><a href="#org3f44740">2.1. Literate programming</a></li>
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<li><a href="#org5902bb3">2.2. Source code editing</a></li>
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<li><a href="#orgd887091">2.3. Choice of the programming language</a></li>
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<li><a href="#orga156a13">2.4. Coding rules</a></li>
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<li><a href="#org8d396ab">2.5. Design of the library</a></li>
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<li><a href="#orgc4068a9">2.6. Naming conventions</a></li>
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<li><a href="#orgf803470">2.7. Application programming interface</a></li>
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<li><a href="#orgb52b128">2.8. Global state</a></li>
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<li><a href="#orgc86a484">2.9. Headers</a></li>
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<li><a href="#org9b41189">2.10. Low-level functions</a></li>
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<li><a href="#org5e1747a">2.11. High-level functions</a></li>
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<li><a href="#org46369e7">2.12. Numerical precision</a></li>
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<li><a href="#org33baa01">2.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-orgc08a808" class="outline-2">
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<h2 id="orgc08a808"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgeb83f63" class="outline-2">
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<h2 id="orgeb83f63"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -385,12 +385,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-org8dafdc7" class="outline-2">
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<h2 id="org8dafdc7"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org866f1ce" class="outline-2">
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<h2 id="org866f1ce"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-org20fe180" class="outline-3">
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<h3 id="org20fe180"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org3f44740" class="outline-3">
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<h3 id="org3f44740"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-2-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -435,8 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
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</div>
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</div>
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<div id="outline-container-orgca6ec27" class="outline-3">
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<h3 id="orgca6ec27"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org5902bb3" class="outline-3">
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<h3 id="org5902bb3"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-2-2">
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<p>
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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>.
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@ -467,8 +467,8 @@ org-mode.
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</div>
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</div>
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<div id="outline-container-orge29e4f1" class="outline-3">
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<h3 id="orge29e4f1"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgd887091" class="outline-3">
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<h3 id="orgd887091"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-2-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in
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@ -516,8 +516,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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<div id="outline-container-org6e5187e" class="outline-3">
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<h3 id="org6e5187e"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orga156a13" class="outline-3">
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<h3 id="orga156a13"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div class="outline-text-3" id="text-2-4">
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<p>
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The authors should follow the recommendations of the C99
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@ -535,8 +535,8 @@ Compliance can be checked with <code>cppcheck</code> as:
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</div>
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</div>
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<div id="outline-container-org9136f44" class="outline-3">
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<h3 id="org9136f44"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org8d396ab" class="outline-3">
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<h3 id="org8d396ab"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div class="outline-text-3" id="text-2-5">
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<p>
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The proposed API should allow the library to: deal with memory transfers
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@ -547,8 +547,8 @@ functions (see below).
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</div>
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</div>
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<div id="outline-container-orge0ef2ed" class="outline-3">
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<h3 id="orge0ef2ed"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-orgc4068a9" class="outline-3">
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<h3 id="orgc4068a9"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div class="outline-text-3" id="text-2-6">
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -573,8 +573,8 @@ form is allowed.
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</div>
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</div>
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<div id="outline-container-org9594bdd" class="outline-3">
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<h3 id="org9594bdd"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-orgf803470" class="outline-3">
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<h3 id="orgf803470"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-2-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -606,15 +606,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org529bc82" class="outline-3">
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<h3 id="org529bc82"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-orgb52b128" class="outline-3">
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||||
<h3 id="orgb52b128"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-2-8">
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||||
<p>
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||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org09d6099">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="orgbc8b636">=context=</a> contains the global
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -628,8 +628,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-orgef4fc70" class="outline-3">
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||||
<h3 id="orgef4fc70"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-orgc86a484" class="outline-3">
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||||
<h3 id="orgc86a484"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div class="outline-text-3" id="text-2-9">
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||||
<p>
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A single <code>qmckl.h</code> header to be distributed by the library
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@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*_f_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org9c85629" class="outline-3">
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<h3 id="org9c85629"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org9b41189" class="outline-3">
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<h3 id="org9b41189"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div class="outline-text-3" id="text-2-10">
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<p>
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Low-level functions are very simple functions which are leaves of
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@ -727,14 +727,14 @@ the function call tree (they don't call any other QMCkl function).
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<p>
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These functions are <i>pure</i>, and unaware of the QMCkl
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<a href="#org09d6099"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orgbc8b636"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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if they need temporary memory it should be provided in input.
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</p>
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</div>
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</div>
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<div id="outline-container-org1bc6da4" class="outline-3">
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<h3 id="org1bc6da4"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org5e1747a" class="outline-3">
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<h3 id="org5e1747a"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div class="outline-text-3" id="text-2-11">
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<p>
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High-level functions are at the top of the function call tree.
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@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
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<p>
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The high-level functions should be pure, unless the introduction
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of non-purity is justified. All the side effects should be made in
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the <a href="#org09d6099"><code>context</code></a> variable.
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the <a href="#orgbc8b636"><code>context</code></a> variable.
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</p>
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</div>
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</div>
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<div id="outline-container-orge090f4d" class="outline-3">
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<h3 id="orge090f4d"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org46369e7" class="outline-3">
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<h3 id="org46369e7"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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<p>
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||||
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="#org09d6099"><code>context</code></a>
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||||
functions will use the precision specified in the <a href="#orgbc8b636"><code>context</code></a>
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||||
variable.
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</p>
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</div>
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</div>
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<div id="outline-container-org43a72d8" class="outline-3">
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<h3 id="org43a72d8"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org33baa01" class="outline-3">
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||||
<h3 id="org33baa01"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
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||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
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</body>
|
||||
|
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qmckl_ao.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-05-12 Wed 21:34 -->
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<!-- 2021-05-12 Wed 21:39 -->
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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>Atomic Orbitals</title>
|
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@ -333,52 +333,52 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga307ce3">1. Context</a>
|
||||
<li><a href="#orgeb247cb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9e5fd05">1.1. Data structure</a></li>
|
||||
<li><a href="#org1c1ef9a">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdd8fe57">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9b4a87c">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org8acacbb">1.1. Data structure</a></li>
|
||||
<li><a href="#orga54165c">1.2. Access functions</a></li>
|
||||
<li><a href="#org9197d1c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge6d1eb8">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org083549c">2. Polynomial part</a>
|
||||
<li><a href="#org3effca7">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org06ca469">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org2aa53c2">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org47b5153">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org754fce8">2.1.2. C Header</a></li>
|
||||
<li><a href="#org755b419">2.1.3. Source</a></li>
|
||||
<li><a href="#org885427e">2.1.4. C interface</a></li>
|
||||
<li><a href="#org4159429">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orga791078">2.1.6. Test</a></li>
|
||||
<li><a href="#org09cb398">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2ec4070">2.1.2. C Header</a></li>
|
||||
<li><a href="#org59d4346">2.1.3. Source</a></li>
|
||||
<li><a href="#orge1ded4b">2.1.4. C interface</a></li>
|
||||
<li><a href="#orgafd35f0">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgfe02c92">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e2dfa1">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orgc5c6ef1">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orge48b39f">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org9bce24f">2.2.2. C Header</a></li>
|
||||
<li><a href="#orgc05daf6">2.2.3. Source</a></li>
|
||||
<li><a href="#org29f71fe">2.2.4. C interface</a></li>
|
||||
<li><a href="#org5629408">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orge393c03">2.2.6. Test</a></li>
|
||||
<li><a href="#orge6b3962">2.2.1. Requirements</a></li>
|
||||
<li><a href="#orgf444a1b">2.2.2. C Header</a></li>
|
||||
<li><a href="#org5684721">2.2.3. Source</a></li>
|
||||
<li><a href="#org5618f43">2.2.4. C interface</a></li>
|
||||
<li><a href="#org94d8757">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orga1ff1f8">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22a0490">3. Radial part</a>
|
||||
<li><a href="#org95956af">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org9af6fd2">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org7c1ff00">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org62301ce">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org3a18715">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf5090c2">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org6323b2f">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47df7dc">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgfce4179">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga307ce3" class="outline-2">
|
||||
<h2 id="orga307ce3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgeb247cb" class="outline-2">
|
||||
<h2 id="orgeb247cb"><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 +503,8 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5fd05" class="outline-3">
|
||||
<h3 id="org9e5fd05"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8acacbb" class="outline-3">
|
||||
<h3 id="org8acacbb"><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 +533,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c1ef9a" class="outline-3">
|
||||
<h3 id="org1c1ef9a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga54165c" class="outline-3">
|
||||
<h3 id="orga54165c"><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 +548,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd8fe57" class="outline-3">
|
||||
<h3 id="orgdd8fe57"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9197d1c" class="outline-3">
|
||||
<h3 id="org9197d1c"><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 +572,17 @@ called. When
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b4a87c" class="outline-3">
|
||||
<h3 id="org9b4a87c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orge6d1eb8" class="outline-3">
|
||||
<h3 id="orge6d1eb8"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org083549c" class="outline-2">
|
||||
<h2 id="org083549c"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3effca7" class="outline-2">
|
||||
<h2 id="org3effca7"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org06ca469" class="outline-3">
|
||||
<h3 id="org06ca469"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org2aa53c2" class="outline-3">
|
||||
<h3 id="org2aa53c2"><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 +594,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgce301fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org96e604e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +652,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47b5153" class="outline-4">
|
||||
<h4 id="org47b5153"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org09cb398" class="outline-4">
|
||||
<h4 id="org09cb398"><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 +666,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org754fce8" class="outline-4">
|
||||
<h4 id="org754fce8"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org2ec4070" class="outline-4">
|
||||
<h4 id="org2ec4070"><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 +682,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org755b419" class="outline-4">
|
||||
<h4 id="org755b419"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org59d4346" class="outline-4">
|
||||
<h4 id="org59d4346"><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 +734,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org885427e" class="outline-4">
|
||||
<h4 id="org885427e"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-orge1ded4b" class="outline-4">
|
||||
<h4 id="orge1ded4b"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org4159429" class="outline-4">
|
||||
<h4 id="org4159429"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgafd35f0" class="outline-4">
|
||||
<h4 id="orgafd35f0"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga791078" class="outline-4">
|
||||
<h4 id="orga791078"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgfe02c92" class="outline-4">
|
||||
<h4 id="orgfe02c92"><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)
|
||||
@ -793,8 +793,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2dfa1" class="outline-3">
|
||||
<h3 id="org0e2dfa1"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgc5c6ef1" class="outline-3">
|
||||
<h3 id="orgc5c6ef1"><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 +839,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgf672aee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2af5857" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -918,8 +918,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge48b39f" class="outline-4">
|
||||
<h4 id="orge48b39f"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge6b3962" class="outline-4">
|
||||
<h4 id="orge6b3962"><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 +944,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bce24f" class="outline-4">
|
||||
<h4 id="org9bce24f"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orgf444a1b" class="outline-4">
|
||||
<h4 id="orgf444a1b"><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 +963,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc05daf6" class="outline-4">
|
||||
<h4 id="orgc05daf6"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org5684721" class="outline-4">
|
||||
<h4 id="org5684721"><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 +1099,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29f71fe" class="outline-4">
|
||||
<h4 id="org29f71fe"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org5618f43" class="outline-4">
|
||||
<h4 id="org5618f43"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5629408" class="outline-4">
|
||||
<h4 id="org5629408"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org94d8757" class="outline-4">
|
||||
<h4 id="org94d8757"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge393c03" class="outline-4">
|
||||
<h4 id="orge393c03"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-orga1ff1f8" class="outline-4">
|
||||
<h4 id="orga1ff1f8"><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 +1213,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22a0490" class="outline-2">
|
||||
<h2 id="org22a0490"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org95956af" class="outline-2">
|
||||
<h2 id="org95956af"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9af6fd2" class="outline-3">
|
||||
<h3 id="org9af6fd2"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org3a18715" class="outline-3">
|
||||
<h3 id="org3a18715"><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 +1450,21 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c1ff00" class="outline-3">
|
||||
<h3 id="org7c1ff00"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-orgf5090c2" class="outline-3">
|
||||
<h3 id="orgf5090c2"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62301ce" class="outline-3">
|
||||
<h3 id="org62301ce"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-org6323b2f" class="outline-3">
|
||||
<h3 id="org6323b2f"><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-org47df7dc" class="outline-2">
|
||||
<h2 id="org47df7dc"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgfce4179" class="outline-2">
|
||||
<h2 id="orgfce4179"><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: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 21:34 -->
|
||||
<!-- 2021-05-12 Wed 21:39 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5aa6ae7">1. Context handling</a>
|
||||
<li><a href="#orgb481ec2">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org1db4b84">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf3155d4">1.2. Creation</a></li>
|
||||
<li><a href="#orge1bda92">1.3. Locking</a></li>
|
||||
<li><a href="#org784cc38">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgfa19306">1.5. Destroy</a></li>
|
||||
<li><a href="#org0186e76">1.1. Data structure</a></li>
|
||||
<li><a href="#org4b749ef">1.2. Creation</a></li>
|
||||
<li><a href="#org228febe">1.3. Locking</a></li>
|
||||
<li><a href="#orgaee7593">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org18abbd3">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5aa6ae7" class="outline-2">
|
||||
<h2 id="org5aa6ae7"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgb481ec2" class="outline-2">
|
||||
<h2 id="orgb481ec2"><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 +338,7 @@ 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="org56f50ee"><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="orgdced5ae"><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 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1db4b84" class="outline-3">
|
||||
<h3 id="org1db4b84"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0186e76" class="outline-3">
|
||||
<h3 id="org0186e76"><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 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgf3155d4">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgfa19306">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org784cc38">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org4b749ef">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org18abbd3">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgaee7593">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3155d4" class="outline-3">
|
||||
<h3 id="orgf3155d4"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org4b749ef" class="outline-3">
|
||||
<h3 id="org4b749ef"><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 +491,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge1bda92" class="outline-3">
|
||||
<h3 id="orge1bda92"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org228febe" class="outline-3">
|
||||
<h3 id="org228febe"><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 +537,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org784cc38" class="outline-3">
|
||||
<h3 id="org784cc38"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgaee7593" class="outline-3">
|
||||
<h3 id="orgaee7593"><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
|
||||
@ -586,8 +586,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfa19306" class="outline-3">
|
||||
<h3 id="orgfa19306"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org18abbd3" class="outline-3">
|
||||
<h3 id="org18abbd3"><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.
|
||||
@ -641,7 +641,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 21:34 -->
|
||||
<!-- 2021-05-12 Wed 21:39 -->
|
||||
<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>
|
||||
@ -333,26 +333,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6122b19">1. Squared distance</a>
|
||||
<li><a href="#org94ce27f">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org97735cb">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgcbfb81d">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4d88cdb">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org4041006">1.1.2. C header</a></li>
|
||||
<li><a href="#org3ab5897">1.1.3. Source</a></li>
|
||||
<li><a href="#org322d17a">1.1.4. Performance</a></li>
|
||||
<li><a href="#org17dd918">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org3cc910b">1.1.2. C header</a></li>
|
||||
<li><a href="#orgfc27a2a">1.1.3. Source</a></li>
|
||||
<li><a href="#org183de6c">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org807c9d4">2. Distance</a>
|
||||
<li><a href="#orgd132504">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4e07e48">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgdbeb7f3">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orged4be3b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd17972b">2.1.2. C header</a></li>
|
||||
<li><a href="#org584f2be">2.1.3. Source</a></li>
|
||||
<li><a href="#org178caec">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4700a17">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9f4ac55">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf1509c5">2.1.3. Source</a></li>
|
||||
<li><a href="#org3f705ff">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -361,12 +361,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6122b19" class="outline-2">
|
||||
<h2 id="org6122b19"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org94ce27f" class="outline-2">
|
||||
<h2 id="org94ce27f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org97735cb" class="outline-3">
|
||||
<h3 id="org97735cb"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgcbfb81d" class="outline-3">
|
||||
<h3 id="orgcbfb81d"><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 +379,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org3284430" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e4a82a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -472,8 +472,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d88cdb" class="outline-4">
|
||||
<h4 id="org4d88cdb"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org17dd918" class="outline-4">
|
||||
<h4 id="org17dd918"><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 +491,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4041006" class="outline-4">
|
||||
<h4 id="org4041006"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3cc910b" class="outline-4">
|
||||
<h4 id="org3cc910b"><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 +512,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ab5897" class="outline-4">
|
||||
<h4 id="org3ab5897"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgfc27a2a" class="outline-4">
|
||||
<h4 id="orgfc27a2a"><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 +648,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org322d17a" class="outline-4">
|
||||
<h4 id="org322d17a"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org183de6c" class="outline-4">
|
||||
<h4 id="org183de6c"><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 +659,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org807c9d4" class="outline-2">
|
||||
<h2 id="org807c9d4"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgd132504" class="outline-2">
|
||||
<h2 id="orgd132504"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4e07e48" class="outline-3">
|
||||
<h3 id="org4e07e48"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgdbeb7f3" class="outline-3">
|
||||
<h3 id="orgdbeb7f3"><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 +677,7 @@ pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org5f7a1d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f09946" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -770,8 +770,8 @@ pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged4be3b" class="outline-4">
|
||||
<h4 id="orged4be3b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4700a17" class="outline-4">
|
||||
<h4 id="org4700a17"><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 +789,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd17972b" class="outline-4">
|
||||
<h4 id="orgd17972b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9f4ac55" class="outline-4">
|
||||
<h4 id="org9f4ac55"><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 +810,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org584f2be" class="outline-4">
|
||||
<h4 id="org584f2be"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf1509c5" class="outline-4">
|
||||
<h4 id="orgf1509c5"><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 +950,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org178caec" class="outline-4">
|
||||
<h4 id="org178caec"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3f705ff" class="outline-4">
|
||||
<h4 id="org3f705ff"><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
|
||||
@ -964,7 +964,7 @@ transposed.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 21:34 -->
|
||||
<!-- 2021-05-12 Wed 21:39 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4997d27">1. Context</a>
|
||||
<li><a href="#org482e5fa">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org938fcfc">1.1. Data structure</a></li>
|
||||
<li><a href="#org9a5ed84">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb54603c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1617ca5">1.4. Test</a></li>
|
||||
<li><a href="#org89e8661">1.1. Data structure</a></li>
|
||||
<li><a href="#org4f6fd90">1.2. Access functions</a></li>
|
||||
<li><a href="#org7a01e25">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org080f10d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82ec7a1">2. Computation</a>
|
||||
<li><a href="#org05adc07">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0d8651e">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgf169271">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge3df9d8">2.1.1. Get</a></li>
|
||||
<li><a href="#orgca89bb7">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge907431">2.1.3. Test</a></li>
|
||||
<li><a href="#org20ce7ce">2.1.1. Get</a></li>
|
||||
<li><a href="#orgddfe6e5">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7aeb045">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4997d27" class="outline-2">
|
||||
<h2 id="org4997d27"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org482e5fa" class="outline-2">
|
||||
<h2 id="org482e5fa"><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 +421,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org938fcfc" class="outline-3">
|
||||
<h3 id="org938fcfc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org89e8661" class="outline-3">
|
||||
<h3 id="org89e8661"><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 +450,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a5ed84" class="outline-3">
|
||||
<h3 id="org9a5ed84"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4f6fd90" class="outline-3">
|
||||
<h3 id="org4f6fd90"><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 +465,8 @@ following function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb54603c" class="outline-3">
|
||||
<h3 id="orgb54603c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7a01e25" class="outline-3">
|
||||
<h3 id="org7a01e25"><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 +496,8 @@ electrons have been set.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1617ca5" class="outline-3">
|
||||
<h3 id="org1617ca5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org080f10d" class="outline-3">
|
||||
<h3 id="org080f10d"><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 +542,8 @@ rc = qmckl_set_electron_coord (context, coord);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82ec7a1" class="outline-2">
|
||||
<h2 id="org82ec7a1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org05adc07" class="outline-2">
|
||||
<h2 id="org05adc07"><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 +556,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d8651e" class="outline-3">
|
||||
<h3 id="org0d8651e"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgf169271" class="outline-3">
|
||||
<h3 id="orgf169271"><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-orge3df9d8" class="outline-4">
|
||||
<h4 id="orge3df9d8"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org20ce7ce" class="outline-4">
|
||||
<h4 id="org20ce7ce"><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 +570,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca89bb7" class="outline-4">
|
||||
<h4 id="orgca89bb7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgddfe6e5" class="outline-4">
|
||||
<h4 id="orgddfe6e5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc8dc138" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5ba6223" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -670,8 +670,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge907431" class="outline-4">
|
||||
<h4 id="orge907431"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7aeb045" class="outline-4">
|
||||
<h4 id="org7aeb045"><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>*/
|
||||
@ -694,7 +694,7 @@ rc = qmckl_get_electron_ee_distance(context, distance);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 21:34 -->
|
||||
<!-- 2021-05-12 Wed 21:39 -->
|
||||
<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>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7ead913">1. Decoding errors</a></li>
|
||||
<li><a href="#orge30fc43">2. Data structure in context</a></li>
|
||||
<li><a href="#org2818d90">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge3dbbd1">4. Failing</a></li>
|
||||
<li><a href="#org69ef2b7">1. Decoding errors</a></li>
|
||||
<li><a href="#org763d6ef">2. Data structure in context</a></li>
|
||||
<li><a href="#org5ce958d">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org7556bfa">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ead913" class="outline-2">
|
||||
<h2 id="org7ead913"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org69ef2b7" class="outline-2">
|
||||
<h2 id="org69ef2b7"><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
|
||||
@ -414,8 +414,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge30fc43" class="outline-2">
|
||||
<h2 id="orge30fc43"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org763d6ef" class="outline-2">
|
||||
<h2 id="org763d6ef"><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
|
||||
@ -438,8 +438,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2818d90" class="outline-2">
|
||||
<h2 id="org2818d90"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org5ce958d" class="outline-2">
|
||||
<h2 id="org5ce958d"><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>.
|
||||
@ -485,8 +485,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3dbbd1" class="outline-2">
|
||||
<h2 id="orge3dbbd1"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-org7556bfa" class="outline-2">
|
||||
<h2 id="org7556bfa"><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
|
||||
@ -549,7 +549,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 21:34 -->
|
||||
<!-- 2021-05-12 Wed 21:39 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0b9afd9">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org8cea1d7">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org89bdf79">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org04defdd">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgca9e18a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5fbd759">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b9afd9" class="outline-2">
|
||||
<h2 id="org0b9afd9"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org04defdd" class="outline-2">
|
||||
<h2 id="org04defdd"><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 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cea1d7" class="outline-2">
|
||||
<h2 id="org8cea1d7"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgca9e18a" class="outline-2">
|
||||
<h2 id="orgca9e18a"><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 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89bdf79" class="outline-2">
|
||||
<h2 id="org89bdf79"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org5fbd759" class="outline-2">
|
||||
<h2 id="org5fbd759"><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
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 21:34 -->
|
||||
<!-- 2021-05-12 Wed 21:39 -->
|
||||
<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>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org745e3d8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfdd86e8">2. Precision</a></li>
|
||||
<li><a href="#org6f163ca">3. Range</a></li>
|
||||
<li><a href="#orga6edb4b">4. Helper functions</a></li>
|
||||
<li><a href="#org0013d83">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org60e98a4">2. Precision</a></li>
|
||||
<li><a href="#org17e9138">3. Range</a></li>
|
||||
<li><a href="#org37e271c">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org745e3d8" class="outline-2">
|
||||
<h2 id="org745e3d8"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org0013d83" class="outline-2">
|
||||
<h2 id="org0013d83"><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 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org8e13e5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d52f12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdd86e8" class="outline-2">
|
||||
<h2 id="orgfdd86e8"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org60e98a4" class="outline-2">
|
||||
<h2 id="org60e98a4"><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 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f163ca" class="outline-2">
|
||||
<h2 id="org6f163ca"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org17e9138" class="outline-2">
|
||||
<h2 id="org17e9138"><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 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga6edb4b" class="outline-2">
|
||||
<h2 id="orga6edb4b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org37e271c" class="outline-2">
|
||||
<h2 id="org37e271c"><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.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:34</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 21:39</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
Loading…
Reference in New Issue
Block a user