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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 11:36 -->
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<!-- 2021-05-12 Wed 11:37 -->
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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 11:36</p>
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<p class="date">Created: 2021-05-12 Wed 11:37</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 11:36 -->
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<!-- 2021-05-12 Wed 11:37 -->
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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="#org8eccd0a">1. Using QMCkl</a></li>
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<li><a href="#org410d1a1">2. Developing in QMCkl</a>
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<li><a href="#org74427df">1. Using QMCkl</a></li>
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||||
<li><a href="#orgac1acf0">2. Developing in QMCkl</a>
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||||
<ul>
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<li><a href="#orgac51fb3">2.1. Literate programming</a></li>
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<li><a href="#org56c3822">2.2. Source code editing</a></li>
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<li><a href="#orgdd42802">2.3. Choice of the programming language</a></li>
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<li><a href="#orgb14b210">2.4. Coding rules</a></li>
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<li><a href="#org081a9c4">2.5. Design of the library</a></li>
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<li><a href="#org9384ce3">2.6. Naming conventions</a></li>
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<li><a href="#org51e30f2">2.7. Application programming interface</a></li>
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<li><a href="#org711376d">2.8. Global state</a></li>
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<li><a href="#orgbd676e2">2.9. Headers</a></li>
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<li><a href="#org885606b">2.10. Low-level functions</a></li>
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<li><a href="#org203574d">2.11. High-level functions</a></li>
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<li><a href="#orgb8a051b">2.12. Numerical precision</a></li>
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<li><a href="#orgd688d1f">2.13. Algorithms</a></li>
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<li><a href="#orgb78cd42">2.1. Literate programming</a></li>
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<li><a href="#orgfaa0140">2.2. Source code editing</a></li>
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<li><a href="#orgb562452">2.3. Choice of the programming language</a></li>
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<li><a href="#org3f9e633">2.4. Coding rules</a></li>
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<li><a href="#org530ce49">2.5. Design of the library</a></li>
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<li><a href="#org3175def">2.6. Naming conventions</a></li>
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<li><a href="#org9b59bce">2.7. Application programming interface</a></li>
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<li><a href="#org57a5e1a">2.8. Global state</a></li>
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<li><a href="#orgd983e71">2.9. Headers</a></li>
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<li><a href="#org89cea93">2.10. Low-level functions</a></li>
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<li><a href="#orga991e23">2.11. High-level functions</a></li>
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<li><a href="#org8a9e54b">2.12. Numerical precision</a></li>
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<li><a href="#org05365b2">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-org8eccd0a" class="outline-2">
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<h2 id="org8eccd0a"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org74427df" class="outline-2">
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<h2 id="org74427df"><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-org410d1a1" class="outline-2">
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<h2 id="org410d1a1"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-orgac1acf0" class="outline-2">
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<h2 id="orgac1acf0"><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-orgac51fb3" class="outline-3">
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<h3 id="orgac51fb3"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-orgb78cd42" class="outline-3">
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<h3 id="orgb78cd42"><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-org56c3822" class="outline-3">
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<h3 id="org56c3822"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgfaa0140" class="outline-3">
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<h3 id="orgfaa0140"><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-orgdd42802" class="outline-3">
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<h3 id="orgdd42802"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgb562452" class="outline-3">
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<h3 id="orgb562452"><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-orgb14b210" class="outline-3">
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<h3 id="orgb14b210"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org3f9e633" class="outline-3">
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<h3 id="org3f9e633"><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-org081a9c4" class="outline-3">
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<h3 id="org081a9c4"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org530ce49" class="outline-3">
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<h3 id="org530ce49"><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-org9384ce3" class="outline-3">
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<h3 id="org9384ce3"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org3175def" class="outline-3">
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<h3 id="org3175def"><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-org51e30f2" class="outline-3">
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<h3 id="org51e30f2"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org9b59bce" class="outline-3">
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<h3 id="org9b59bce"><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-org711376d" class="outline-3">
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<h3 id="org711376d"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org57a5e1a" class="outline-3">
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||||
<h3 id="org57a5e1a"><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="org3978403">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org3b7d95e">=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-orgbd676e2" class="outline-3">
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||||
<h3 id="orgbd676e2"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-orgd983e71" class="outline-3">
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||||
<h3 id="orgd983e71"><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-org885606b" class="outline-3">
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<h3 id="org885606b"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org89cea93" class="outline-3">
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<h3 id="org89cea93"><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="#org3978403"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org3b7d95e"><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-org203574d" class="outline-3">
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<h3 id="org203574d"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orga991e23" class="outline-3">
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<h3 id="orga991e23"><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="#org3978403"><code>context</code></a> variable.
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the <a href="#org3b7d95e"><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-orgb8a051b" class="outline-3">
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<h3 id="orgb8a051b"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org8a9e54b" class="outline-3">
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<h3 id="org8a9e54b"><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
|
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will be used to define the values of the different thresholds that
|
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might be used to avoid computing unnecessary noise. High-level
|
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functions will use the precision specified in the <a href="#org3978403"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org3b7d95e"><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-orgd688d1f" class="outline-3">
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<h3 id="orgd688d1f"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org05365b2" class="outline-3">
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||||
<h3 id="org05365b2"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</p>
|
||||
<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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|
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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 11:36 -->
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<!-- 2021-05-12 Wed 11:37 -->
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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>
|
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<div id="text-table-of-contents">
|
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<ul>
|
||||
<li><a href="#orgc435561">1. Context</a>
|
||||
<li><a href="#org76973ad">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1ee43a">1.1. Data structure</a></li>
|
||||
<li><a href="#org328391a">1.2. Access functions</a></li>
|
||||
<li><a href="#org4af9a4f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc77e497">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org833e684">1.1. Data structure</a></li>
|
||||
<li><a href="#org97ddbcc">1.2. Access functions</a></li>
|
||||
<li><a href="#org5290e68">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4ebb104">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfacbc7">2. Polynomial part</a>
|
||||
<li><a href="#org801bb04">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3cc2016">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#orgfa5d589">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org07b94a9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org81f7169">2.1.2. C Header</a></li>
|
||||
<li><a href="#org4806167">2.1.3. Source</a></li>
|
||||
<li><a href="#orgbfe1d06">2.1.4. C interface</a></li>
|
||||
<li><a href="#orgdccb434">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orge93d74b">2.1.6. Test</a></li>
|
||||
<li><a href="#orgf67d09c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6d1ee8c">2.1.2. C Header</a></li>
|
||||
<li><a href="#orgce13d15">2.1.3. Source</a></li>
|
||||
<li><a href="#org38097af">2.1.4. C interface</a></li>
|
||||
<li><a href="#org1c0d6d6">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgf1d4b04">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6c97a8">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org4b5ff67">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orgf75e531">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org179849c">2.2.2. C Header</a></li>
|
||||
<li><a href="#orga14bfe2">2.2.3. Source</a></li>
|
||||
<li><a href="#org6917b93">2.2.4. C interface</a></li>
|
||||
<li><a href="#org52590ec">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgf7c7f9d">2.2.6. Test</a></li>
|
||||
<li><a href="#orgfe19a86">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org678eabe">2.2.2. C Header</a></li>
|
||||
<li><a href="#org4fc4a9c">2.2.3. Source</a></li>
|
||||
<li><a href="#org6805dd3">2.2.4. C interface</a></li>
|
||||
<li><a href="#org7f9e4cc">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org01db439">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org271a2d1">3. Radial part</a>
|
||||
<li><a href="#org2380048">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org368ecd9">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org138390e">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org7b2449d">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#orge2faeba">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org588505b">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orgf0222c5">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c1ac5a">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgca413ee">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc435561" class="outline-2">
|
||||
<h2 id="orgc435561"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org76973ad" class="outline-2">
|
||||
<h2 id="org76973ad"><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-orgd1ee43a" class="outline-3">
|
||||
<h3 id="orgd1ee43a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org833e684" class="outline-3">
|
||||
<h3 id="org833e684"><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-org328391a" class="outline-3">
|
||||
<h3 id="org328391a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org97ddbcc" class="outline-3">
|
||||
<h3 id="org97ddbcc"><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-org4af9a4f" class="outline-3">
|
||||
<h3 id="org4af9a4f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5290e68" class="outline-3">
|
||||
<h3 id="org5290e68"><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-orgc77e497" class="outline-3">
|
||||
<h3 id="orgc77e497"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org4ebb104" class="outline-3">
|
||||
<h3 id="org4ebb104"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfacbc7" class="outline-2">
|
||||
<h2 id="orgbfacbc7"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org801bb04" class="outline-2">
|
||||
<h2 id="org801bb04"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3cc2016" class="outline-3">
|
||||
<h3 id="org3cc2016"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgfa5d589" class="outline-3">
|
||||
<h3 id="orgfa5d589"><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="org6ea2dfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0415d7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +652,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07b94a9" class="outline-4">
|
||||
<h4 id="org07b94a9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf67d09c" class="outline-4">
|
||||
<h4 id="orgf67d09c"><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-org81f7169" class="outline-4">
|
||||
<h4 id="org81f7169"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org6d1ee8c" class="outline-4">
|
||||
<h4 id="org6d1ee8c"><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-org4806167" class="outline-4">
|
||||
<h4 id="org4806167"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgce13d15" class="outline-4">
|
||||
<h4 id="orgce13d15"><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-orgbfe1d06" class="outline-4">
|
||||
<h4 id="orgbfe1d06"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org38097af" class="outline-4">
|
||||
<h4 id="org38097af"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgdccb434" class="outline-4">
|
||||
<h4 id="orgdccb434"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1c0d6d6" class="outline-4">
|
||||
<h4 id="org1c0d6d6"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge93d74b" class="outline-4">
|
||||
<h4 id="orge93d74b"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgf1d4b04" class="outline-4">
|
||||
<h4 id="orgf1d4b04"><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-orga6c97a8" class="outline-3">
|
||||
<h3 id="orga6c97a8"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org4b5ff67" class="outline-3">
|
||||
<h3 id="org4b5ff67"><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="orgd18a481" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6bdebfd" 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-orgf75e531" class="outline-4">
|
||||
<h4 id="orgf75e531"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfe19a86" class="outline-4">
|
||||
<h4 id="orgfe19a86"><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-org179849c" class="outline-4">
|
||||
<h4 id="org179849c"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org678eabe" class="outline-4">
|
||||
<h4 id="org678eabe"><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-orga14bfe2" class="outline-4">
|
||||
<h4 id="orga14bfe2"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org4fc4a9c" class="outline-4">
|
||||
<h4 id="org4fc4a9c"><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-org6917b93" class="outline-4">
|
||||
<h4 id="org6917b93"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org6805dd3" class="outline-4">
|
||||
<h4 id="org6805dd3"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52590ec" class="outline-4">
|
||||
<h4 id="org52590ec"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org7f9e4cc" class="outline-4">
|
||||
<h4 id="org7f9e4cc"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7c7f9d" class="outline-4">
|
||||
<h4 id="orgf7c7f9d"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-org01db439" class="outline-4">
|
||||
<h4 id="org01db439"><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-org271a2d1" class="outline-2">
|
||||
<h2 id="org271a2d1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org2380048" class="outline-2">
|
||||
<h2 id="org2380048"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org368ecd9" class="outline-3">
|
||||
<h3 id="org368ecd9"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-orge2faeba" class="outline-3">
|
||||
<h3 id="orge2faeba"><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-org138390e" class="outline-3">
|
||||
<h3 id="org138390e"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org588505b" class="outline-3">
|
||||
<h3 id="org588505b"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b2449d" class="outline-3">
|
||||
<h3 id="org7b2449d"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-orgf0222c5" class="outline-3">
|
||||
<h3 id="orgf0222c5"><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-org6c1ac5a" class="outline-2">
|
||||
<h2 id="org6c1ac5a"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgca413ee" class="outline-2">
|
||||
<h2 id="orgca413ee"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</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 11:36 -->
|
||||
<!-- 2021-05-12 Wed 11:37 -->
|
||||
<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="#org45dd6f0">1. Context handling</a>
|
||||
<li><a href="#org710575c">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org98d3650">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb871a4d">1.2. Creation</a></li>
|
||||
<li><a href="#orgeab3960">1.3. Locking</a></li>
|
||||
<li><a href="#org9bd3c29">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7a0a00c">1.5. Destroy</a></li>
|
||||
<li><a href="#org88fb9a7">1.1. Data structure</a></li>
|
||||
<li><a href="#org99c2b72">1.2. Creation</a></li>
|
||||
<li><a href="#org2e26451">1.3. Locking</a></li>
|
||||
<li><a href="#orgd423266">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org77eb17e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45dd6f0" class="outline-2">
|
||||
<h2 id="org45dd6f0"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org710575c" class="outline-2">
|
||||
<h2 id="org710575c"><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="org5866dac"><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="org29430ba"><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-org98d3650" class="outline-3">
|
||||
<h3 id="org98d3650"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org88fb9a7" class="outline-3">
|
||||
<h3 id="org88fb9a7"><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="#orgb871a4d">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org7a0a00c">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org9bd3c29">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org99c2b72">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org77eb17e">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgd423266">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-orgb871a4d" class="outline-3">
|
||||
<h3 id="orgb871a4d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org99c2b72" class="outline-3">
|
||||
<h3 id="org99c2b72"><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-orgeab3960" class="outline-3">
|
||||
<h3 id="orgeab3960"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org2e26451" class="outline-3">
|
||||
<h3 id="org2e26451"><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-org9bd3c29" class="outline-3">
|
||||
<h3 id="org9bd3c29"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgd423266" class="outline-3">
|
||||
<h3 id="orgd423266"><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-org7a0a00c" class="outline-3">
|
||||
<h3 id="org7a0a00c"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org77eb17e" class="outline-3">
|
||||
<h3 id="org77eb17e"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</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 11:36 -->
|
||||
<!-- 2021-05-12 Wed 11:37 -->
|
||||
<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="#org91fd63f">1. Squared distance</a>
|
||||
<li><a href="#org1eb27f1">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org37097b4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org1f1a61a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org424d82e">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orga108749">1.1.2. C header</a></li>
|
||||
<li><a href="#orgf753379">1.1.3. Source</a></li>
|
||||
<li><a href="#org07649f2">1.1.4. Performance</a></li>
|
||||
<li><a href="#org851a076">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org7bebb7a">1.1.2. C header</a></li>
|
||||
<li><a href="#orgcc2617c">1.1.3. Source</a></li>
|
||||
<li><a href="#orgb595e94">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc38e19d">2. Distance</a>
|
||||
<li><a href="#orge99095c">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgda3d043">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orga396451">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org15d5960">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7d200cd">2.1.2. C header</a></li>
|
||||
<li><a href="#org5c6205c">2.1.3. Source</a></li>
|
||||
<li><a href="#orgfc19386">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc9e78b5">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7cb360b">2.1.2. C header</a></li>
|
||||
<li><a href="#org79fdb07">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc445ce6">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-org91fd63f" class="outline-2">
|
||||
<h2 id="org91fd63f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org1eb27f1" class="outline-2">
|
||||
<h2 id="org1eb27f1"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org37097b4" class="outline-3">
|
||||
<h3 id="org37097b4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org1f1a61a" class="outline-3">
|
||||
<h3 id="org1f1a61a"><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="orgd7d7f59" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org156b9a0" 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-org424d82e" class="outline-4">
|
||||
<h4 id="org424d82e"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org851a076" class="outline-4">
|
||||
<h4 id="org851a076"><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-orga108749" class="outline-4">
|
||||
<h4 id="orga108749"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7bebb7a" class="outline-4">
|
||||
<h4 id="org7bebb7a"><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-orgf753379" class="outline-4">
|
||||
<h4 id="orgf753379"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcc2617c" class="outline-4">
|
||||
<h4 id="orgcc2617c"><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-org07649f2" class="outline-4">
|
||||
<h4 id="org07649f2"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb595e94" class="outline-4">
|
||||
<h4 id="orgb595e94"><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-orgc38e19d" class="outline-2">
|
||||
<h2 id="orgc38e19d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge99095c" class="outline-2">
|
||||
<h2 id="orge99095c"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgda3d043" class="outline-3">
|
||||
<h3 id="orgda3d043"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orga396451" class="outline-3">
|
||||
<h3 id="orga396451"><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="org8952ca9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5662bcc" 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-org15d5960" class="outline-4">
|
||||
<h4 id="org15d5960"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc9e78b5" class="outline-4">
|
||||
<h4 id="orgc9e78b5"><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-org7d200cd" class="outline-4">
|
||||
<h4 id="org7d200cd"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7cb360b" class="outline-4">
|
||||
<h4 id="org7cb360b"><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-org5c6205c" class="outline-4">
|
||||
<h4 id="org5c6205c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org79fdb07" class="outline-4">
|
||||
<h4 id="org79fdb07"><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-orgfc19386" class="outline-4">
|
||||
<h4 id="orgfc19386"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc445ce6" class="outline-4">
|
||||
<h4 id="orgc445ce6"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</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 11:36 -->
|
||||
<!-- 2021-05-12 Wed 11:37 -->
|
||||
<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="#orgbaa50bd">1. Context</a>
|
||||
<li><a href="#orge9d4616">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org46990a2">1.1. Data structure</a></li>
|
||||
<li><a href="#org76eec9e">1.2. Access functions</a></li>
|
||||
<li><a href="#org061a196">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf332b4e">1.4. Test</a></li>
|
||||
<li><a href="#orgf628330">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb3a0060">1.2. Access functions</a></li>
|
||||
<li><a href="#org324d30b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org056bcd1">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeaad2fe">2. Computation</a>
|
||||
<li><a href="#org7835ce1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3b7ed02">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org1e28a6f">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb46b687">2.1.1. Get</a></li>
|
||||
<li><a href="#org04737a1">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6520f49">2.1.3. Test</a></li>
|
||||
<li><a href="#org069ea86">2.1.1. Get</a></li>
|
||||
<li><a href="#orgca22ef4">2.1.2. Compute</a></li>
|
||||
<li><a href="#org73f06f9">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-orgbaa50bd" class="outline-2">
|
||||
<h2 id="orgbaa50bd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge9d4616" class="outline-2">
|
||||
<h2 id="orge9d4616"><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-org46990a2" class="outline-3">
|
||||
<h3 id="org46990a2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf628330" class="outline-3">
|
||||
<h3 id="orgf628330"><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-org76eec9e" class="outline-3">
|
||||
<h3 id="org76eec9e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb3a0060" class="outline-3">
|
||||
<h3 id="orgb3a0060"><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-org061a196" class="outline-3">
|
||||
<h3 id="org061a196"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org324d30b" class="outline-3">
|
||||
<h3 id="org324d30b"><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-orgf332b4e" class="outline-3">
|
||||
<h3 id="orgf332b4e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org056bcd1" class="outline-3">
|
||||
<h3 id="org056bcd1"><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-orgeaad2fe" class="outline-2">
|
||||
<h2 id="orgeaad2fe"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org7835ce1" class="outline-2">
|
||||
<h2 id="org7835ce1"><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-org3b7ed02" class="outline-3">
|
||||
<h3 id="org3b7ed02"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org1e28a6f" class="outline-3">
|
||||
<h3 id="org1e28a6f"><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-orgb46b687" class="outline-4">
|
||||
<h4 id="orgb46b687"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org069ea86" class="outline-4">
|
||||
<h4 id="org069ea86"><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-org04737a1" class="outline-4">
|
||||
<h4 id="org04737a1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgca22ef4" class="outline-4">
|
||||
<h4 id="orgca22ef4"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0bc40f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad2fd6f" 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-org6520f49" class="outline-4">
|
||||
<h4 id="org6520f49"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org73f06f9" class="outline-4">
|
||||
<h4 id="org73f06f9"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</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 11:36 -->
|
||||
<!-- 2021-05-12 Wed 11:37 -->
|
||||
<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="#org9111d0c">1. Decoding errors</a></li>
|
||||
<li><a href="#org00938c7">2. Data structure in context</a></li>
|
||||
<li><a href="#org3e45d56">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9270ca3">4. Failing</a></li>
|
||||
<li><a href="#org194e400">1. Decoding errors</a></li>
|
||||
<li><a href="#org5419efa">2. Data structure in context</a></li>
|
||||
<li><a href="#org741bf3a">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org9293e2c">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9111d0c" class="outline-2">
|
||||
<h2 id="org9111d0c"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org194e400" class="outline-2">
|
||||
<h2 id="org194e400"><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-org00938c7" class="outline-2">
|
||||
<h2 id="org00938c7"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org5419efa" class="outline-2">
|
||||
<h2 id="org5419efa"><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-org3e45d56" class="outline-2">
|
||||
<h2 id="org3e45d56"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org741bf3a" class="outline-2">
|
||||
<h2 id="org741bf3a"><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-org9270ca3" class="outline-2">
|
||||
<h2 id="org9270ca3"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-org9293e2c" class="outline-2">
|
||||
<h2 id="org9293e2c"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</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 11:36 -->
|
||||
<!-- 2021-05-12 Wed 11:37 -->
|
||||
<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="#orgc07bdcc">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org90112fb">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org38e1990">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org766ec47">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge9a39bd">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgce13693">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc07bdcc" class="outline-2">
|
||||
<h2 id="orgc07bdcc"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org766ec47" class="outline-2">
|
||||
<h2 id="org766ec47"><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-org90112fb" class="outline-2">
|
||||
<h2 id="org90112fb"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orge9a39bd" class="outline-2">
|
||||
<h2 id="orge9a39bd"><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-org38e1990" class="outline-2">
|
||||
<h2 id="org38e1990"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgce13693" class="outline-2">
|
||||
<h2 id="orgce13693"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</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 11:36 -->
|
||||
<!-- 2021-05-12 Wed 11:37 -->
|
||||
<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="#org0468a8f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2683922">2. Precision</a></li>
|
||||
<li><a href="#org2ea288a">3. Range</a></li>
|
||||
<li><a href="#org6613bbe">4. Helper functions</a></li>
|
||||
<li><a href="#org597fe55">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc2c26fe">2. Precision</a></li>
|
||||
<li><a href="#org5998496">3. Range</a></li>
|
||||
<li><a href="#org2ff5560">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0468a8f" class="outline-2">
|
||||
<h2 id="org0468a8f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org597fe55" class="outline-2">
|
||||
<h2 id="org597fe55"><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="orgc807fa0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ebe9e3" 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-org2683922" class="outline-2">
|
||||
<h2 id="org2683922"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgc2c26fe" class="outline-2">
|
||||
<h2 id="orgc2c26fe"><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-org2ea288a" class="outline-2">
|
||||
<h2 id="org2ea288a"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org5998496" class="outline-2">
|
||||
<h2 id="org5998496"><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-org6613bbe" class="outline-2">
|
||||
<h2 id="org6613bbe"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org2ff5560" class="outline-2">
|
||||
<h2 id="org2ff5560"><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 11:36</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 11:37</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