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parent
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commit
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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 00:37 -->
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<!-- 2021-05-12 Wed 00:42 -->
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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 00:37</p>
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<p class="date">Created: 2021-05-12 Wed 00:42</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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1
index.html
Symbolic link
1
index.html
Symbolic link
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README.html
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qmckl.html
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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 00:37 -->
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<!-- 2021-05-12 Wed 00:42 -->
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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="#org37a705b">1. Using QMCkl</a></li>
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<li><a href="#orgfcdde90">2. Developing in QMCkl</a>
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<li><a href="#org76427f2">1. Using QMCkl</a></li>
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<li><a href="#org8d9f71c">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#orga43c8f8">2.1. Literate programming</a></li>
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<li><a href="#org41c48de">2.2. Source code editing</a></li>
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<li><a href="#org35041be">2.3. Choice of the programming language</a></li>
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<li><a href="#org7705a20">2.4. Coding rules</a></li>
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<li><a href="#orgfc28174">2.5. Design of the library</a></li>
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<li><a href="#orgd0ecc95">2.6. Naming conventions</a></li>
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<li><a href="#orgb755f2a">2.7. Application programming interface</a></li>
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<li><a href="#orga925d23">2.8. Global state</a></li>
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<li><a href="#orgc8dbf33">2.9. Headers</a></li>
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<li><a href="#org88e13bb">2.10. Low-level functions</a></li>
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<li><a href="#org431a1f3">2.11. High-level functions</a></li>
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<li><a href="#org1fa6b8b">2.12. Numerical precision</a></li>
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<li><a href="#org5882d35">2.13. Algorithms</a></li>
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<li><a href="#org938a85a">2.1. Literate programming</a></li>
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<li><a href="#orge533101">2.2. Source code editing</a></li>
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<li><a href="#org2cd41e7">2.3. Choice of the programming language</a></li>
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<li><a href="#org13d5b7b">2.4. Coding rules</a></li>
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<li><a href="#orgb184f96">2.5. Design of the library</a></li>
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<li><a href="#org53598d4">2.6. Naming conventions</a></li>
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<li><a href="#org49bbf0f">2.7. Application programming interface</a></li>
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<li><a href="#org4fed300">2.8. Global state</a></li>
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<li><a href="#org654bf3b">2.9. Headers</a></li>
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<li><a href="#org504c2d4">2.10. Low-level functions</a></li>
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<li><a href="#orgc8b5916">2.11. High-level functions</a></li>
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<li><a href="#org4517983">2.12. Numerical precision</a></li>
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<li><a href="#orgac2412c">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-org37a705b" class="outline-2">
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<h2 id="org37a705b"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org76427f2" class="outline-2">
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<h2 id="org76427f2"><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-orgfcdde90" class="outline-2">
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<h2 id="orgfcdde90"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org8d9f71c" class="outline-2">
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<h2 id="org8d9f71c"><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-orga43c8f8" class="outline-3">
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<h3 id="orga43c8f8"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org938a85a" class="outline-3">
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<h3 id="org938a85a"><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-org41c48de" class="outline-3">
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<h3 id="org41c48de"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orge533101" class="outline-3">
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<h3 id="orge533101"><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-org35041be" class="outline-3">
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<h3 id="org35041be"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org2cd41e7" class="outline-3">
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<h3 id="org2cd41e7"><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-org7705a20" class="outline-3">
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<h3 id="org7705a20"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org13d5b7b" class="outline-3">
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<h3 id="org13d5b7b"><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-orgfc28174" class="outline-3">
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<h3 id="orgfc28174"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orgb184f96" class="outline-3">
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<h3 id="orgb184f96"><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-orgd0ecc95" class="outline-3">
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<h3 id="orgd0ecc95"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org53598d4" class="outline-3">
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<h3 id="org53598d4"><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-orgb755f2a" class="outline-3">
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<h3 id="orgb755f2a"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org49bbf0f" class="outline-3">
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<h3 id="org49bbf0f"><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-orga925d23" class="outline-3">
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<h3 id="orga925d23"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org4fed300" class="outline-3">
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<h3 id="org4fed300"><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="orgd0e3a68">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="org8f335f4">=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-orgc8dbf33" class="outline-3">
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<h3 id="orgc8dbf33"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-org654bf3b" class="outline-3">
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<h3 id="org654bf3b"><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-org88e13bb" class="outline-3">
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<h3 id="org88e13bb"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org504c2d4" class="outline-3">
|
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<h3 id="org504c2d4"><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="#orgd0e3a68"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org8f335f4"><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-org431a1f3" class="outline-3">
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<h3 id="org431a1f3"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orgc8b5916" class="outline-3">
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<h3 id="orgc8b5916"><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="#orgd0e3a68"><code>context</code></a> variable.
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the <a href="#org8f335f4"><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-org1fa6b8b" class="outline-3">
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<h3 id="org1fa6b8b"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org4517983" class="outline-3">
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<h3 id="org4517983"><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
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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="#orgd0e3a68"><code>context</code></a>
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functions will use the precision specified in the <a href="#org8f335f4"><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-org5882d35" class="outline-3">
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<h3 id="org5882d35"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-orgac2412c" class="outline-3">
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<h3 id="orgac2412c"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
158
qmckl_ao.html
158
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@ -3,7 +3,7 @@
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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 00:37 -->
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<!-- 2021-05-12 Wed 00:42 -->
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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="#org4fd6ebe">1. Context</a>
|
||||
<li><a href="#orge4977a2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org40042b7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd7d9176">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcdf1d47">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgcebe983">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#orga8041f0">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ce907b">1.2. Access functions</a></li>
|
||||
<li><a href="#org7cd38c8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org90e6c6a">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
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</ul>
|
||||
</li>
|
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<li><a href="#org8f7f892">2. Polynomial part</a>
|
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<li><a href="#org91956aa">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgd199830">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#orgb3195e2">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgad78b35">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb9b3b30">2.1.2. C Header</a></li>
|
||||
<li><a href="#org5053273">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd2ee81f">2.1.4. C interface</a></li>
|
||||
<li><a href="#org6fdab1c">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgeadd96a">2.1.6. Test</a></li>
|
||||
<li><a href="#org063a7dd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5a35a3d">2.1.2. C Header</a></li>
|
||||
<li><a href="#orge6d12ba">2.1.3. Source</a></li>
|
||||
<li><a href="#orge87eed5">2.1.4. C interface</a></li>
|
||||
<li><a href="#org0571af2">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgd254cf5">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org298bcbf">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org7f510d8">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org131025b">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org8e1d143">2.2.2. C Header</a></li>
|
||||
<li><a href="#orgad44e99">2.2.3. Source</a></li>
|
||||
<li><a href="#orgaac5d53">2.2.4. C interface</a></li>
|
||||
<li><a href="#org3a67038">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org393c99a">2.2.6. Test</a></li>
|
||||
<li><a href="#orgfa2f923">2.2.1. Requirements</a></li>
|
||||
<li><a href="#orgb28fb61">2.2.2. C Header</a></li>
|
||||
<li><a href="#org630c5cc">2.2.3. Source</a></li>
|
||||
<li><a href="#org3dc8938">2.2.4. C interface</a></li>
|
||||
<li><a href="#org6b5d005">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgab01214">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org344edd4">3. Radial part</a>
|
||||
<li><a href="#org1b60376">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3fa3f7a">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb71f20b">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org0d40c22">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org93de93b">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org6fe2e21">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org28e101a">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc70e6d1">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orge715f27">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fd6ebe" class="outline-2">
|
||||
<h2 id="org4fd6ebe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge4977a2" class="outline-2">
|
||||
<h2 id="orge4977a2"><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-org40042b7" class="outline-3">
|
||||
<h3 id="org40042b7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga8041f0" class="outline-3">
|
||||
<h3 id="orga8041f0"><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-orgd7d9176" class="outline-3">
|
||||
<h3 id="orgd7d9176"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6ce907b" class="outline-3">
|
||||
<h3 id="org6ce907b"><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-orgcdf1d47" class="outline-3">
|
||||
<h3 id="orgcdf1d47"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7cd38c8" class="outline-3">
|
||||
<h3 id="org7cd38c8"><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-orgcebe983" class="outline-3">
|
||||
<h3 id="orgcebe983"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org90e6c6a" class="outline-3">
|
||||
<h3 id="org90e6c6a"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f7f892" class="outline-2">
|
||||
<h2 id="org8f7f892"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org91956aa" class="outline-2">
|
||||
<h2 id="org91956aa"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd199830" class="outline-3">
|
||||
<h3 id="orgd199830"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgb3195e2" class="outline-3">
|
||||
<h3 id="orgb3195e2"><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="orge062b17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2399203" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +652,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad78b35" class="outline-4">
|
||||
<h4 id="orgad78b35"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org063a7dd" class="outline-4">
|
||||
<h4 id="org063a7dd"><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-orgb9b3b30" class="outline-4">
|
||||
<h4 id="orgb9b3b30"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org5a35a3d" class="outline-4">
|
||||
<h4 id="org5a35a3d"><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-org5053273" class="outline-4">
|
||||
<h4 id="org5053273"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge6d12ba" class="outline-4">
|
||||
<h4 id="orge6d12ba"><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-orgd2ee81f" class="outline-4">
|
||||
<h4 id="orgd2ee81f"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-orge87eed5" class="outline-4">
|
||||
<h4 id="orge87eed5"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org6fdab1c" class="outline-4">
|
||||
<h4 id="org6fdab1c"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0571af2" class="outline-4">
|
||||
<h4 id="org0571af2"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeadd96a" class="outline-4">
|
||||
<h4 id="orgeadd96a"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgd254cf5" class="outline-4">
|
||||
<h4 id="orgd254cf5"><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-org298bcbf" class="outline-3">
|
||||
<h3 id="org298bcbf"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7f510d8" class="outline-3">
|
||||
<h3 id="org7f510d8"><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="org182e065" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea6a7ae" 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-org131025b" class="outline-4">
|
||||
<h4 id="org131025b"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfa2f923" class="outline-4">
|
||||
<h4 id="orgfa2f923"><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-org8e1d143" class="outline-4">
|
||||
<h4 id="org8e1d143"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orgb28fb61" class="outline-4">
|
||||
<h4 id="orgb28fb61"><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-orgad44e99" class="outline-4">
|
||||
<h4 id="orgad44e99"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org630c5cc" class="outline-4">
|
||||
<h4 id="org630c5cc"><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-orgaac5d53" class="outline-4">
|
||||
<h4 id="orgaac5d53"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org3dc8938" class="outline-4">
|
||||
<h4 id="org3dc8938"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a67038" class="outline-4">
|
||||
<h4 id="org3a67038"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6b5d005" class="outline-4">
|
||||
<h4 id="org6b5d005"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org393c99a" class="outline-4">
|
||||
<h4 id="org393c99a"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-orgab01214" class="outline-4">
|
||||
<h4 id="orgab01214"><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-org344edd4" class="outline-2">
|
||||
<h2 id="org344edd4"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org1b60376" class="outline-2">
|
||||
<h2 id="org1b60376"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3fa3f7a" class="outline-3">
|
||||
<h3 id="org3fa3f7a"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org93de93b" class="outline-3">
|
||||
<h3 id="org93de93b"><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-orgb71f20b" class="outline-3">
|
||||
<h3 id="orgb71f20b"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org6fe2e21" class="outline-3">
|
||||
<h3 id="org6fe2e21"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d40c22" class="outline-3">
|
||||
<h3 id="org0d40c22"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-org28e101a" class="outline-3">
|
||||
<h3 id="org28e101a"><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-orgc70e6d1" class="outline-2">
|
||||
<h2 id="orgc70e6d1"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orge715f27" class="outline-2">
|
||||
<h2 id="orge715f27"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</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 00:37 -->
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<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="#org9201f69">1. Context handling</a>
|
||||
<li><a href="#orgb7f6b7f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org80281d3">1.1. Data structure</a></li>
|
||||
<li><a href="#org6cd2f73">1.2. Creation</a></li>
|
||||
<li><a href="#orgf42c95b">1.3. Locking</a></li>
|
||||
<li><a href="#org41b9a10">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org29de52a">1.5. Destroy</a></li>
|
||||
<li><a href="#org36c7df2">1.1. Data structure</a></li>
|
||||
<li><a href="#org6c8ab27">1.2. Creation</a></li>
|
||||
<li><a href="#orgce4a24e">1.3. Locking</a></li>
|
||||
<li><a href="#org28e7648">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd6625f9">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9201f69" class="outline-2">
|
||||
<h2 id="org9201f69"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgb7f6b7f" class="outline-2">
|
||||
<h2 id="orgb7f6b7f"><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="org9732de4"><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="orge7ef0dc"><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-org80281d3" class="outline-3">
|
||||
<h3 id="org80281d3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org36c7df2" class="outline-3">
|
||||
<h3 id="org36c7df2"><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="#org6cd2f73">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org29de52a">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org41b9a10">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org6c8ab27">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgd6625f9">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org28e7648">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-org6cd2f73" class="outline-3">
|
||||
<h3 id="org6cd2f73"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org6c8ab27" class="outline-3">
|
||||
<h3 id="org6c8ab27"><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-orgf42c95b" class="outline-3">
|
||||
<h3 id="orgf42c95b"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgce4a24e" class="outline-3">
|
||||
<h3 id="orgce4a24e"><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-org41b9a10" class="outline-3">
|
||||
<h3 id="org41b9a10"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org28e7648" class="outline-3">
|
||||
<h3 id="org28e7648"><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-org29de52a" class="outline-3">
|
||||
<h3 id="org29de52a"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgd6625f9" class="outline-3">
|
||||
<h3 id="orgd6625f9"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</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 00:37 -->
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<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="#org0286328">1. Squared distance</a>
|
||||
<li><a href="#org9164bfe">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd50f69b">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org638be21">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0ecd1fa">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org4a453fd">1.1.2. C header</a></li>
|
||||
<li><a href="#org95c1489">1.1.3. Source</a></li>
|
||||
<li><a href="#org241a6fc">1.1.4. Performance</a></li>
|
||||
<li><a href="#orgdc5c8fc">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org8dcc6f7">1.1.2. C header</a></li>
|
||||
<li><a href="#org60f3de9">1.1.3. Source</a></li>
|
||||
<li><a href="#org049f974">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb15055">2. Distance</a>
|
||||
<li><a href="#org3447c83">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgaea77bb">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orge16221d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5ea8e5a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb65235d">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf11bd7d">2.1.3. Source</a></li>
|
||||
<li><a href="#org7561f93">2.1.4. Performance</a></li>
|
||||
<li><a href="#org2b16679">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc89d109">2.1.2. C header</a></li>
|
||||
<li><a href="#org872c630">2.1.3. Source</a></li>
|
||||
<li><a href="#orga357382">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-org0286328" class="outline-2">
|
||||
<h2 id="org0286328"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org9164bfe" class="outline-2">
|
||||
<h2 id="org9164bfe"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgd50f69b" class="outline-3">
|
||||
<h3 id="orgd50f69b"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org638be21" class="outline-3">
|
||||
<h3 id="org638be21"><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="org872b62b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0c641c" 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-org0ecd1fa" class="outline-4">
|
||||
<h4 id="org0ecd1fa"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdc5c8fc" class="outline-4">
|
||||
<h4 id="orgdc5c8fc"><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-org4a453fd" class="outline-4">
|
||||
<h4 id="org4a453fd"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8dcc6f7" class="outline-4">
|
||||
<h4 id="org8dcc6f7"><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-org95c1489" class="outline-4">
|
||||
<h4 id="org95c1489"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org60f3de9" class="outline-4">
|
||||
<h4 id="org60f3de9"><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-org241a6fc" class="outline-4">
|
||||
<h4 id="org241a6fc"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org049f974" class="outline-4">
|
||||
<h4 id="org049f974"><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-orgcb15055" class="outline-2">
|
||||
<h2 id="orgcb15055"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org3447c83" class="outline-2">
|
||||
<h2 id="org3447c83"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaea77bb" class="outline-3">
|
||||
<h3 id="orgaea77bb"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orge16221d" class="outline-3">
|
||||
<h3 id="orge16221d"><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="orgb2431f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org95b8f84" 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-org5ea8e5a" class="outline-4">
|
||||
<h4 id="org5ea8e5a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2b16679" class="outline-4">
|
||||
<h4 id="org2b16679"><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-orgb65235d" class="outline-4">
|
||||
<h4 id="orgb65235d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc89d109" class="outline-4">
|
||||
<h4 id="orgc89d109"><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-orgf11bd7d" class="outline-4">
|
||||
<h4 id="orgf11bd7d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org872c630" class="outline-4">
|
||||
<h4 id="org872c630"><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-org7561f93" class="outline-4">
|
||||
<h4 id="org7561f93"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga357382" class="outline-4">
|
||||
<h4 id="orga357382"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</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 00:37 -->
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<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="#orgbbb46b2">1. Context</a>
|
||||
<li><a href="#org2656649">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc47c6f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfb9bbb5">1.2. Access functions</a></li>
|
||||
<li><a href="#orgac9804c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb67c08d">1.4. Test</a></li>
|
||||
<li><a href="#org056f748">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc8f4d8d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb535169">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org92fea11">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d00a21">2. Computation</a>
|
||||
<li><a href="#orgf878cfb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org968c39f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgba8b306">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org96aea1d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaa40853">2.1.2. Compute</a></li>
|
||||
<li><a href="#org793afd9">2.1.3. Test</a></li>
|
||||
<li><a href="#orgc4d3142">2.1.1. Get</a></li>
|
||||
<li><a href="#org0cd3ee6">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8ca08e5">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-orgbbb46b2" class="outline-2">
|
||||
<h2 id="orgbbb46b2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2656649" class="outline-2">
|
||||
<h2 id="org2656649"><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-orgdc47c6f" class="outline-3">
|
||||
<h3 id="orgdc47c6f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org056f748" class="outline-3">
|
||||
<h3 id="org056f748"><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-orgfb9bbb5" class="outline-3">
|
||||
<h3 id="orgfb9bbb5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc8f4d8d" class="outline-3">
|
||||
<h3 id="orgc8f4d8d"><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-orgac9804c" class="outline-3">
|
||||
<h3 id="orgac9804c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb535169" class="outline-3">
|
||||
<h3 id="orgb535169"><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-orgb67c08d" class="outline-3">
|
||||
<h3 id="orgb67c08d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org92fea11" class="outline-3">
|
||||
<h3 id="org92fea11"><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-org5d00a21" class="outline-2">
|
||||
<h2 id="org5d00a21"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf878cfb" class="outline-2">
|
||||
<h2 id="orgf878cfb"><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-org968c39f" class="outline-3">
|
||||
<h3 id="org968c39f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgba8b306" class="outline-3">
|
||||
<h3 id="orgba8b306"><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-org96aea1d" class="outline-4">
|
||||
<h4 id="org96aea1d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc4d3142" class="outline-4">
|
||||
<h4 id="orgc4d3142"><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-orgaa40853" class="outline-4">
|
||||
<h4 id="orgaa40853"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0cd3ee6" class="outline-4">
|
||||
<h4 id="org0cd3ee6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga4c2c43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc29e6e6" 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-org793afd9" class="outline-4">
|
||||
<h4 id="org793afd9"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org8ca08e5" class="outline-4">
|
||||
<h4 id="org8ca08e5"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</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 00:37 -->
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<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="#orgc94e17c">1. Decoding errors</a></li>
|
||||
<li><a href="#org63941a3">2. Data structure in context</a></li>
|
||||
<li><a href="#org621910c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga1ffef7">4. Failing</a></li>
|
||||
<li><a href="#orgdb41a8e">1. Decoding errors</a></li>
|
||||
<li><a href="#org939e75c">2. Data structure in context</a></li>
|
||||
<li><a href="#org0ce0fba">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf42979b">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc94e17c" class="outline-2">
|
||||
<h2 id="orgc94e17c"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgdb41a8e" class="outline-2">
|
||||
<h2 id="orgdb41a8e"><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-org63941a3" class="outline-2">
|
||||
<h2 id="org63941a3"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org939e75c" class="outline-2">
|
||||
<h2 id="org939e75c"><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-org621910c" class="outline-2">
|
||||
<h2 id="org621910c"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org0ce0fba" class="outline-2">
|
||||
<h2 id="org0ce0fba"><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-orga1ffef7" class="outline-2">
|
||||
<h2 id="orga1ffef7"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-orgf42979b" class="outline-2">
|
||||
<h2 id="orgf42979b"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</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 00:37 -->
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<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="#org2fcebb8">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgddcfebd">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgfb7c5b1">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org8c4612e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge99d5cc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf17f731">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fcebb8" class="outline-2">
|
||||
<h2 id="org2fcebb8"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org8c4612e" class="outline-2">
|
||||
<h2 id="org8c4612e"><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-orgddcfebd" class="outline-2">
|
||||
<h2 id="orgddcfebd"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orge99d5cc" class="outline-2">
|
||||
<h2 id="orge99d5cc"><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-orgfb7c5b1" class="outline-2">
|
||||
<h2 id="orgfb7c5b1"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgf17f731" class="outline-2">
|
||||
<h2 id="orgf17f731"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</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 00:37 -->
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<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="#orgda1252e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org135b0a2">2. Precision</a></li>
|
||||
<li><a href="#org48289c8">3. Range</a></li>
|
||||
<li><a href="#org206df6c">4. Helper functions</a></li>
|
||||
<li><a href="#org060063f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9ec6a1a">2. Precision</a></li>
|
||||
<li><a href="#orgd1b6cb8">3. Range</a></li>
|
||||
<li><a href="#org43f007c">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda1252e" class="outline-2">
|
||||
<h2 id="orgda1252e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org060063f" class="outline-2">
|
||||
<h2 id="org060063f"><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="org66e64f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0af4a57" 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-org135b0a2" class="outline-2">
|
||||
<h2 id="org135b0a2"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org9ec6a1a" class="outline-2">
|
||||
<h2 id="org9ec6a1a"><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-org48289c8" class="outline-2">
|
||||
<h2 id="org48289c8"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgd1b6cb8" class="outline-2">
|
||||
<h2 id="orgd1b6cb8"><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-org206df6c" class="outline-2">
|
||||
<h2 id="org206df6c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org43f007c" class="outline-2">
|
||||
<h2 id="org43f007c"><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 00:37</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</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