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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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<!-- 2021-05-18 Tue 23:50 -->
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<!-- 2021-05-19 Wed 20:50 -->
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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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@ -352,7 +352,7 @@ 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: 2021-05-18 Tue 23:50</p>
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<p class="date">Created: 2021-05-19 Wed 20:50</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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<!-- 2021-05-18 Tue 23:50 -->
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<!-- 2021-05-19 Wed 20:50 -->
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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="#org271cf0e">1. Using QMCkl</a></li>
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<li><a href="#org325d639">2. Developing in QMCkl</a>
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<li><a href="#orgcffad32">1. Using QMCkl</a></li>
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<li><a href="#org3b93599">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org593a345">2.1. Literate programming</a></li>
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<li><a href="#org77e2cdc">2.2. Source code editing</a></li>
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<li><a href="#org7b7d69d">2.3. Choice of the programming language</a></li>
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<li><a href="#org6bc0602">2.4. Coding rules</a></li>
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<li><a href="#org01fc632">2.5. Design of the library</a></li>
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<li><a href="#orge9874db">2.6. Naming conventions</a></li>
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<li><a href="#orgecd3da9">2.7. Application programming interface</a></li>
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<li><a href="#orgb00a018">2.8. Global state</a></li>
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<li><a href="#org43b6c55">2.9. Headers</a></li>
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<li><a href="#orgaab7d7e">2.10. Low-level functions</a></li>
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<li><a href="#orgad979de">2.11. High-level functions</a></li>
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<li><a href="#org2902491">2.12. Numerical precision</a></li>
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<li><a href="#org21745f9">2.13. Algorithms</a></li>
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<li><a href="#org5a6213c">2.1. Literate programming</a></li>
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<li><a href="#orgce6d909">2.2. Source code editing</a></li>
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<li><a href="#orgce1e5f4">2.3. Choice of the programming language</a></li>
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<li><a href="#orgdfbff4d">2.4. Coding rules</a></li>
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<li><a href="#org8a56208">2.5. Design of the library</a></li>
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<li><a href="#org40cda08">2.6. Naming conventions</a></li>
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<li><a href="#orgf4dc1ca">2.7. Application programming interface</a></li>
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<li><a href="#org2ad8404">2.8. Global state</a></li>
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<li><a href="#org0d35387">2.9. Headers</a></li>
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<li><a href="#orgaee432c">2.10. Low-level functions</a></li>
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<li><a href="#org8603f1b">2.11. High-level functions</a></li>
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<li><a href="#org4eabf25">2.12. Numerical precision</a></li>
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<li><a href="#orge945d92">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-org271cf0e" class="outline-2">
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<h2 id="org271cf0e"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgcffad32" class="outline-2">
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<h2 id="orgcffad32"><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-org325d639" class="outline-2">
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<h2 id="org325d639"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org3b93599" class="outline-2">
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<h2 id="org3b93599"><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-org593a345" class="outline-3">
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<h3 id="org593a345"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org5a6213c" class="outline-3">
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<h3 id="org5a6213c"><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-org77e2cdc" class="outline-3">
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<h3 id="org77e2cdc"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgce6d909" class="outline-3">
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<h3 id="orgce6d909"><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-org7b7d69d" class="outline-3">
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<h3 id="org7b7d69d"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgce1e5f4" class="outline-3">
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<h3 id="orgce1e5f4"><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-org6bc0602" class="outline-3">
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<h3 id="org6bc0602"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgdfbff4d" class="outline-3">
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<h3 id="orgdfbff4d"><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-org01fc632" class="outline-3">
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<h3 id="org01fc632"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org8a56208" class="outline-3">
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<h3 id="org8a56208"><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-orge9874db" class="outline-3">
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<h3 id="orge9874db"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org40cda08" class="outline-3">
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<h3 id="org40cda08"><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-orgecd3da9" class="outline-3">
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<h3 id="orgecd3da9"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-orgf4dc1ca" class="outline-3">
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<h3 id="orgf4dc1ca"><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-orgb00a018" class="outline-3">
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||||
<h3 id="orgb00a018"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org2ad8404" class="outline-3">
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||||
<h3 id="org2ad8404"><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="org90ea564">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org692efbb">=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-org43b6c55" class="outline-3">
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<h3 id="org43b6c55"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-org0d35387" class="outline-3">
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||||
<h3 id="org0d35387"><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-orgaab7d7e" class="outline-3">
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<h3 id="orgaab7d7e"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orgaee432c" class="outline-3">
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<h3 id="orgaee432c"><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="#org90ea564"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org692efbb"><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-orgad979de" class="outline-3">
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<h3 id="orgad979de"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org8603f1b" class="outline-3">
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<h3 id="org8603f1b"><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="#org90ea564"><code>context</code></a> variable.
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the <a href="#org692efbb"><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-org2902491" class="outline-3">
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<h3 id="org2902491"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org4eabf25" class="outline-3">
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<h3 id="org4eabf25"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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||||
<p>
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||||
The number of bits of precision required for a function should be
|
||||
given as an input of low-level computational functions. This input
|
||||
will be used to define the values of the different thresholds that
|
||||
might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#org90ea564"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org692efbb"><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-org21745f9" class="outline-3">
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<h3 id="org21745f9"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-orge945d92" class="outline-3">
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||||
<h3 id="orge945d92"><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: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
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</body>
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|
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158
qmckl_ao.html
158
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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<!-- 2021-05-18 Tue 23:50 -->
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<!-- 2021-05-19 Wed 20:50 -->
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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="#orgb7d8fdb">1. Context</a>
|
||||
<li><a href="#org04cf271">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org72505a5">1.1. Data structure</a></li>
|
||||
<li><a href="#org9bffacc">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc53bc39">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3367d06">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org22d2418">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf9ca48d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf622c72">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge415729">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28a541e">2. Polynomial part</a>
|
||||
<li><a href="#org4199053">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org253717d">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#orgb186194">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6ca3a6a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdedb27c">2.1.2. C Header</a></li>
|
||||
<li><a href="#orgb65863b">2.1.3. Source</a></li>
|
||||
<li><a href="#org0f397e0">2.1.4. C interface</a></li>
|
||||
<li><a href="#orge5b0d43">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org8853973">2.1.6. Test</a></li>
|
||||
<li><a href="#orgdd88425">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org60849e2">2.1.2. C Header</a></li>
|
||||
<li><a href="#org4299cdd">2.1.3. Source</a></li>
|
||||
<li><a href="#org88859ff">2.1.4. C interface</a></li>
|
||||
<li><a href="#org9a6516f">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org4062970">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89ba888">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orga047540">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb2ad98">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org287e85a">2.2.2. C Header</a></li>
|
||||
<li><a href="#org1dedd2e">2.2.3. Source</a></li>
|
||||
<li><a href="#org631a1b0">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgb021e41">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org1b3d11f">2.2.6. Test</a></li>
|
||||
<li><a href="#orgc5701df">2.2.1. Requirements</a></li>
|
||||
<li><a href="#orge5ef979">2.2.2. C Header</a></li>
|
||||
<li><a href="#org86dba80">2.2.3. Source</a></li>
|
||||
<li><a href="#orgcf20611">2.2.4. C interface</a></li>
|
||||
<li><a href="#org3f53a79">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org1b703c5">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb78d5d9">3. Radial part</a>
|
||||
<li><a href="#org8ed2137">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org3cd3938">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd9a3450">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org96fbffc">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org7166700">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org6f2885b">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orgcb4dd1c">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd0eaf60">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org554fb87">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7d8fdb" class="outline-2">
|
||||
<h2 id="orgb7d8fdb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org04cf271" class="outline-2">
|
||||
<h2 id="org04cf271"><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-org72505a5" class="outline-3">
|
||||
<h3 id="org72505a5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org22d2418" class="outline-3">
|
||||
<h3 id="org22d2418"><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-org9bffacc" class="outline-3">
|
||||
<h3 id="org9bffacc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf9ca48d" class="outline-3">
|
||||
<h3 id="orgf9ca48d"><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-orgc53bc39" class="outline-3">
|
||||
<h3 id="orgc53bc39"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf622c72" class="outline-3">
|
||||
<h3 id="orgf622c72"><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-org3367d06" class="outline-3">
|
||||
<h3 id="org3367d06"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orge415729" class="outline-3">
|
||||
<h3 id="orge415729"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28a541e" class="outline-2">
|
||||
<h2 id="org28a541e"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org4199053" class="outline-2">
|
||||
<h2 id="org4199053"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org253717d" class="outline-3">
|
||||
<h3 id="org253717d"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgb186194" class="outline-3">
|
||||
<h3 id="orgb186194"><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="org1516c7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeac7c71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +652,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ca3a6a" class="outline-4">
|
||||
<h4 id="org6ca3a6a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdd88425" class="outline-4">
|
||||
<h4 id="orgdd88425"><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-orgdedb27c" class="outline-4">
|
||||
<h4 id="orgdedb27c"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org60849e2" class="outline-4">
|
||||
<h4 id="org60849e2"><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-orgb65863b" class="outline-4">
|
||||
<h4 id="orgb65863b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4299cdd" class="outline-4">
|
||||
<h4 id="org4299cdd"><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-org0f397e0" class="outline-4">
|
||||
<h4 id="org0f397e0"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org88859ff" class="outline-4">
|
||||
<h4 id="org88859ff"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orge5b0d43" class="outline-4">
|
||||
<h4 id="orge5b0d43"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org9a6516f" class="outline-4">
|
||||
<h4 id="org9a6516f"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8853973" class="outline-4">
|
||||
<h4 id="org8853973"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-org4062970" class="outline-4">
|
||||
<h4 id="org4062970"><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-org89ba888" class="outline-3">
|
||||
<h3 id="org89ba888"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orga047540" class="outline-3">
|
||||
<h3 id="orga047540"><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="org7d32217" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga2d2840" 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-orgdb2ad98" class="outline-4">
|
||||
<h4 id="orgdb2ad98"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc5701df" class="outline-4">
|
||||
<h4 id="orgc5701df"><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-org287e85a" class="outline-4">
|
||||
<h4 id="org287e85a"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orge5ef979" class="outline-4">
|
||||
<h4 id="orge5ef979"><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-org1dedd2e" class="outline-4">
|
||||
<h4 id="org1dedd2e"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org86dba80" class="outline-4">
|
||||
<h4 id="org86dba80"><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-org631a1b0" class="outline-4">
|
||||
<h4 id="org631a1b0"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-orgcf20611" class="outline-4">
|
||||
<h4 id="orgcf20611"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb021e41" class="outline-4">
|
||||
<h4 id="orgb021e41"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org3f53a79" class="outline-4">
|
||||
<h4 id="org3f53a79"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3d11f" class="outline-4">
|
||||
<h4 id="org1b3d11f"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-org1b703c5" class="outline-4">
|
||||
<h4 id="org1b703c5"><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-orgb78d5d9" class="outline-2">
|
||||
<h2 id="orgb78d5d9"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org8ed2137" class="outline-2">
|
||||
<h2 id="org8ed2137"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3cd3938" class="outline-3">
|
||||
<h3 id="org3cd3938"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org7166700" class="outline-3">
|
||||
<h3 id="org7166700"><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-orgd9a3450" class="outline-3">
|
||||
<h3 id="orgd9a3450"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org6f2885b" class="outline-3">
|
||||
<h3 id="org6f2885b"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96fbffc" class="outline-3">
|
||||
<h3 id="org96fbffc"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-orgcb4dd1c" class="outline-3">
|
||||
<h3 id="orgcb4dd1c"><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-orgd0eaf60" class="outline-2">
|
||||
<h2 id="orgd0eaf60"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org554fb87" class="outline-2">
|
||||
<h2 id="org554fb87"><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: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<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="#orga59fa14">1. Context handling</a>
|
||||
<li><a href="#org4ff7e98">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org3c4bbb9">1.1. Data structure</a></li>
|
||||
<li><a href="#org4b1e617">1.2. Creation</a></li>
|
||||
<li><a href="#org537dd46">1.3. Locking</a></li>
|
||||
<li><a href="#org95a208f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org02bae81">1.5. Destroy</a></li>
|
||||
<li><a href="#org42496b8">1.1. Data structure</a></li>
|
||||
<li><a href="#org327888f">1.2. Creation</a></li>
|
||||
<li><a href="#org155207d">1.3. Locking</a></li>
|
||||
<li><a href="#orgdf68f31">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org4227edc">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga59fa14" class="outline-2">
|
||||
<h2 id="orga59fa14"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org4ff7e98" class="outline-2">
|
||||
<h2 id="org4ff7e98"><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="orgcd45d60"><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="org6012722"><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-org3c4bbb9" class="outline-3">
|
||||
<h3 id="org3c4bbb9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org42496b8" class="outline-3">
|
||||
<h3 id="org42496b8"><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="#org4b1e617">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org02bae81">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org95a208f">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org327888f">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org4227edc">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgdf68f31">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-org4b1e617" class="outline-3">
|
||||
<h3 id="org4b1e617"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org327888f" class="outline-3">
|
||||
<h3 id="org327888f"><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.
|
||||
@ -492,8 +492,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org537dd46" class="outline-3">
|
||||
<h3 id="org537dd46"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org155207d" class="outline-3">
|
||||
<h3 id="org155207d"><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
|
||||
@ -538,8 +538,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95a208f" class="outline-3">
|
||||
<h3 id="org95a208f"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgdf68f31" class="outline-3">
|
||||
<h3 id="orgdf68f31"><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
|
||||
@ -587,8 +587,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org02bae81" class="outline-3">
|
||||
<h3 id="org02bae81"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org4227edc" class="outline-3">
|
||||
<h3 id="org4227edc"><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.
|
||||
@ -642,7 +642,7 @@ 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: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:51 -->
|
||||
<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="#org02b4bc2">1. Squared distance</a>
|
||||
<li><a href="#org895daf5">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org4a9fbb6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org56c06ae">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org654c584">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd4e5f23">1.1.2. C header</a></li>
|
||||
<li><a href="#org749531e">1.1.3. Source</a></li>
|
||||
<li><a href="#org9d385ce">1.1.4. Performance</a></li>
|
||||
<li><a href="#orgb1e5cd2">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf594e1b">1.1.2. C header</a></li>
|
||||
<li><a href="#org16ca0ab">1.1.3. Source</a></li>
|
||||
<li><a href="#orgeb4a4b8">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org44d4615">2. Distance</a>
|
||||
<li><a href="#org282bdb1">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org80ff3c4">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgdb9caa8">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org60feeff">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org018cb7e">2.1.2. C header</a></li>
|
||||
<li><a href="#orga23b69e">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc884344">2.1.4. Performance</a></li>
|
||||
<li><a href="#org8e611d3">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc3653b8">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb7d5884">2.1.3. Source</a></li>
|
||||
<li><a href="#org133e9e6">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-org02b4bc2" class="outline-2">
|
||||
<h2 id="org02b4bc2"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org895daf5" class="outline-2">
|
||||
<h2 id="org895daf5"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4a9fbb6" class="outline-3">
|
||||
<h3 id="org4a9fbb6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org56c06ae" class="outline-3">
|
||||
<h3 id="org56c06ae"><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="org368ba96" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org29f21dd" 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-org654c584" class="outline-4">
|
||||
<h4 id="org654c584"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb1e5cd2" class="outline-4">
|
||||
<h4 id="orgb1e5cd2"><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-orgd4e5f23" class="outline-4">
|
||||
<h4 id="orgd4e5f23"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf594e1b" class="outline-4">
|
||||
<h4 id="orgf594e1b"><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-org749531e" class="outline-4">
|
||||
<h4 id="org749531e"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org16ca0ab" class="outline-4">
|
||||
<h4 id="org16ca0ab"><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-org9d385ce" class="outline-4">
|
||||
<h4 id="org9d385ce"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgeb4a4b8" class="outline-4">
|
||||
<h4 id="orgeb4a4b8"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -659,12 +659,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org44d4615" class="outline-2">
|
||||
<h2 id="org44d4615"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org282bdb1" class="outline-2">
|
||||
<h2 id="org282bdb1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org80ff3c4" class="outline-3">
|
||||
<h3 id="org80ff3c4"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgdb9caa8" class="outline-3">
|
||||
<h3 id="orgdb9caa8"><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
|
||||
@ -682,7 +682,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org5205249" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org298a153" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -775,8 +775,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60feeff" class="outline-4">
|
||||
<h4 id="org60feeff"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8e611d3" class="outline-4">
|
||||
<h4 id="org8e611d3"><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>
|
||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org018cb7e" class="outline-4">
|
||||
<h4 id="org018cb7e"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc3653b8" class="outline-4">
|
||||
<h4 id="orgc3653b8"><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> (
|
||||
@ -815,8 +815,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga23b69e" class="outline-4">
|
||||
<h4 id="orga23b69e"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb7d5884" class="outline-4">
|
||||
<h4 id="orgb7d5884"><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>
|
||||
@ -955,8 +955,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc884344" class="outline-4">
|
||||
<h4 id="orgc884344"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org133e9e6" class="outline-4">
|
||||
<h4 id="org133e9e6"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -968,7 +968,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:51</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -311,34 +311,34 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9c88e74">1. Context</a>
|
||||
<li><a href="#org7bd04dc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe6a187">1.1. Data structure</a></li>
|
||||
<li><a href="#org3fdf9b7">1.2. Access functions</a>
|
||||
<li><a href="#org11519e9">1.1. Data structure</a></li>
|
||||
<li><a href="#org8d290b0">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org57402a2">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org14f5d63">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org2f9c244">1.2.3. Electron coordinates</a></li>
|
||||
<li><a href="#org9e68d0b">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgcb06f50">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgd863470">1.2.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6702ba1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org930bd50">1.4. Test</a></li>
|
||||
<li><a href="#orga9422fd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgec6377c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda7569a">2. Computation</a>
|
||||
<li><a href="#orgfdf98de">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgba5959c">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org0b8c6a4">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org43beb4b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd1f7eab">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdb7395b">2.1.3. Test</a></li>
|
||||
<li><a href="#org970fe99">2.1.1. Get</a></li>
|
||||
<li><a href="#org365bc9b">2.1.2. Compute</a></li>
|
||||
<li><a href="#orged147d4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e3190e">2.2. Electron-nucleus distances</a>
|
||||
<li><a href="#org8b178f7">2.2. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2b50240">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdae4643">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcad841c">2.2.3. Test</a></li>
|
||||
<li><a href="#org9bf5669">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcd7676d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2dd8921">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -347,8 +347,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c88e74" class="outline-2">
|
||||
<h2 id="org9c88e74"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7bd04dc" class="outline-2">
|
||||
<h2 id="org7bd04dc"><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:
|
||||
@ -446,8 +446,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe6a187" class="outline-3">
|
||||
<h3 id="orgbe6a187"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org11519e9" class="outline-3">
|
||||
<h3 id="org11519e9"><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> {
|
||||
@ -487,8 +487,8 @@ following function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fdf9b7" class="outline-3">
|
||||
<h3 id="org3fdf9b7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8d290b0" class="outline-3">
|
||||
<h3 id="org8d290b0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -500,12 +500,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57402a2" class="outline-4">
|
||||
<h4 id="org57402a2"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org9e68d0b" class="outline-4">
|
||||
<h4 id="org9e68d0b"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14f5d63" class="outline-4">
|
||||
<h4 id="org14f5d63"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgcb06f50" class="outline-4">
|
||||
<h4 id="orgcb06f50"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -514,13 +514,13 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f9c244" class="outline-4">
|
||||
<h4 id="org2f9c244"><span class="section-number-4">1.2.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgd863470" class="outline-4">
|
||||
<h4 id="orgd863470"><span class="section-number-4">1.2.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
to point on a memory block of size <code>3 * elec_num * walk_num</code>.
|
||||
The normal order of the indices is:
|
||||
The order of the indices is:
|
||||
</p>
|
||||
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
@ -559,8 +559,8 @@ The normal order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6702ba1" class="outline-3">
|
||||
<h3 id="org6702ba1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga9422fd" class="outline-3">
|
||||
<h3 id="orga9422fd"><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
|
||||
@ -596,8 +596,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org930bd50" class="outline-3">
|
||||
<h3 id="org930bd50"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgec6377c" class="outline-3">
|
||||
<h3 id="orgec6377c"><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>*/
|
||||
@ -676,8 +676,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda7569a" class="outline-2">
|
||||
<h2 id="orgda7569a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfdf98de" class="outline-2">
|
||||
<h2 id="orgfdf98de"><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
|
||||
@ -690,12 +690,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba5959c" class="outline-3">
|
||||
<h3 id="orgba5959c"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org0b8c6a4" class="outline-3">
|
||||
<h3 id="org0b8c6a4"><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-org43beb4b" class="outline-4">
|
||||
<h4 id="org43beb4b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org970fe99" class="outline-4">
|
||||
<h4 id="org970fe99"><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: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -704,10 +704,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1f7eab" class="outline-4">
|
||||
<h4 id="orgd1f7eab"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org365bc9b" class="outline-4">
|
||||
<h4 id="org365bc9b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgaf31541" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c63ef8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -803,8 +803,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb7395b" class="outline-4">
|
||||
<h4 id="orgdb7395b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orged147d4" class="outline-4">
|
||||
<h4 id="orged147d4"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -838,12 +838,12 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e3190e" class="outline-3">
|
||||
<h3 id="org8e3190e"><span class="section-number-3">2.2</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org8b178f7" class="outline-3">
|
||||
<h3 id="org8b178f7"><span class="section-number-3">2.2</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org2b50240" class="outline-4">
|
||||
<h4 id="org2b50240"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9bf5669" class="outline-4">
|
||||
<h4 id="org9bf5669"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<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_en_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>);
|
||||
@ -852,10 +852,10 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdae4643" class="outline-4">
|
||||
<h4 id="orgdae4643"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcd7676d" class="outline-4">
|
||||
<h4 id="orgcd7676d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org29558f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org732ff48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -972,8 +972,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcad841c" class="outline-4">
|
||||
<h4 id="orgcad841c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2dd8921" class="outline-4">
|
||||
<h4 id="org2dd8921"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1024,7 +1024,7 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<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="#orgb1124f1">1. Decoding errors</a></li>
|
||||
<li><a href="#org4bb5864">2. Data structure in context</a></li>
|
||||
<li><a href="#orga4a6b1c">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5f2e15c">4. Failing</a></li>
|
||||
<li><a href="#org4383973">1. Decoding errors</a></li>
|
||||
<li><a href="#orge14f5f2">2. Data structure in context</a></li>
|
||||
<li><a href="#org4566851">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org276430e">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1124f1" class="outline-2">
|
||||
<h2 id="orgb1124f1"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org4383973" class="outline-2">
|
||||
<h2 id="org4383973"><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
|
||||
@ -417,8 +417,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bb5864" class="outline-2">
|
||||
<h2 id="org4bb5864"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge14f5f2" class="outline-2">
|
||||
<h2 id="orge14f5f2"><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
|
||||
@ -441,8 +441,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4a6b1c" class="outline-2">
|
||||
<h2 id="orga4a6b1c"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org4566851" class="outline-2">
|
||||
<h2 id="org4566851"><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>.
|
||||
@ -488,8 +488,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f2e15c" class="outline-2">
|
||||
<h2 id="org5f2e15c"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-org276430e" class="outline-2">
|
||||
<h2 id="org276430e"><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
|
||||
@ -552,7 +552,7 @@ 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: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<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="#org9f8f878">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgd2a5906">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd4b4747">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org56209b3">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org092cafe">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgfcc1ec6">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f8f878" class="outline-2">
|
||||
<h2 id="org9f8f878"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org56209b3" class="outline-2">
|
||||
<h2 id="org56209b3"><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-orgd2a5906" class="outline-2">
|
||||
<h2 id="orgd2a5906"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org092cafe" class="outline-2">
|
||||
<h2 id="org092cafe"><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-orgd4b4747" class="outline-2">
|
||||
<h2 id="orgd4b4747"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgfcc1ec6" class="outline-2">
|
||||
<h2 id="orgfcc1ec6"><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: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,28 +333,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga2ec4d0">1. Context</a>
|
||||
<li><a href="#orgaa044e0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8a7679a">1.1. Data structure</a></li>
|
||||
<li><a href="#org8f27492">1.2. Access functions</a></li>
|
||||
<li><a href="#org9e34c0d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb8a3299">1.4. Test</a></li>
|
||||
<li><a href="#org80d87c5">1.1. Data structure</a></li>
|
||||
<li><a href="#org7373cc5">1.2. Access functions</a></li>
|
||||
<li><a href="#orge010ee7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org25f207c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d0ed02">2. Computation</a>
|
||||
<li><a href="#orgcf59044">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org94fdc69">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org23348d9">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org50f6da3">2.1.1. Get</a></li>
|
||||
<li><a href="#org53a662e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org879874d">2.1.3. Test</a></li>
|
||||
<li><a href="#orga5aed37">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfebbc99">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdec3ce1">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ead056">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org66861c0">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2e04ee8">2.2.1. Get</a></li>
|
||||
<li><a href="#org9afc6ac">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6e3dcc9">2.2.3. Test</a></li>
|
||||
<li><a href="#org8b05784">2.2.1. Get</a></li>
|
||||
<li><a href="#org3415e76">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9c5375a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -363,8 +363,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2ec4d0" class="outline-2">
|
||||
<h2 id="orga2ec4d0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgaa044e0" class="outline-2">
|
||||
<h2 id="orgaa044e0"><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:
|
||||
@ -438,8 +438,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a7679a" class="outline-3">
|
||||
<h3 id="org8a7679a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org80d87c5" class="outline-3">
|
||||
<h3 id="org80d87c5"><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_nucleus_struct</span> {
|
||||
@ -465,8 +465,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f27492" class="outline-3">
|
||||
<h3 id="org8f27492"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7373cc5" class="outline-3">
|
||||
<h3 id="org7373cc5"><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 nuclei have been set, the following
|
||||
@ -480,8 +480,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e34c0d" class="outline-3">
|
||||
<h3 id="org9e34c0d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge010ee7" class="outline-3">
|
||||
<h3 id="orge010ee7"><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 nuclei in the context, the
|
||||
@ -510,8 +510,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8a3299" class="outline-3">
|
||||
<h3 id="orgb8a3299"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org25f207c" class="outline-3">
|
||||
<h3 id="org25f207c"><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: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -581,8 +581,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d0ed02" class="outline-2">
|
||||
<h2 id="org5d0ed02"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcf59044" class="outline-2">
|
||||
<h2 id="orgcf59044"><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
|
||||
@ -595,12 +595,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94fdc69" class="outline-3">
|
||||
<h3 id="org94fdc69"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org23348d9" class="outline-3">
|
||||
<h3 id="org23348d9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org50f6da3" class="outline-4">
|
||||
<h4 id="org50f6da3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga5aed37" class="outline-4">
|
||||
<h4 id="orga5aed37"><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_nucleus_nn_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>);
|
||||
@ -609,10 +609,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53a662e" class="outline-4">
|
||||
<h4 id="org53a662e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfebbc99" class="outline-4">
|
||||
<h4 id="orgfebbc99"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgaacadf5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9e50fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -690,8 +690,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org879874d" class="outline-4">
|
||||
<h4 id="org879874d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgdec3ce1" class="outline-4">
|
||||
<h4 id="orgdec3ce1"><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>*/
|
||||
@ -710,8 +710,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ead056" class="outline-3">
|
||||
<h3 id="org1ead056"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org66861c0" class="outline-3">
|
||||
<h3 id="org66861c0"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -720,8 +720,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e04ee8" class="outline-4">
|
||||
<h4 id="org2e04ee8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8b05784" class="outline-4">
|
||||
<h4 id="org8b05784"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
@ -730,10 +730,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9afc6ac" class="outline-4">
|
||||
<h4 id="org9afc6ac"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org3415e76" class="outline-4">
|
||||
<h4 id="org3415e76"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb79838e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org880b5fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -821,8 +821,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e3dcc9" class="outline-4">
|
||||
<h4 id="org6e3dcc9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9c5375a" class="outline-4">
|
||||
<h4 id="org9c5375a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -842,7 +842,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<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="#org838c56e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6e2f2e1">2. Precision</a></li>
|
||||
<li><a href="#orgd790425">3. Range</a></li>
|
||||
<li><a href="#org2f42883">4. Helper functions</a></li>
|
||||
<li><a href="#org417a6be">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orged1a990">2. Precision</a></li>
|
||||
<li><a href="#org47c31c6">3. Range</a></li>
|
||||
<li><a href="#org8e346e9">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org838c56e" class="outline-2">
|
||||
<h2 id="org838c56e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org417a6be" class="outline-2">
|
||||
<h2 id="org417a6be"><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="org33abc2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2463c8" 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-org6e2f2e1" class="outline-2">
|
||||
<h2 id="org6e2f2e1"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orged1a990" class="outline-2">
|
||||
<h2 id="orged1a990"><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-orgd790425" class="outline-2">
|
||||
<h2 id="orgd790425"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org47c31c6" class="outline-2">
|
||||
<h2 id="org47c31c6"><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-org2f42883" class="outline-2">
|
||||
<h2 id="org2f42883"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org8e346e9" class="outline-2">
|
||||
<h2 id="org8e346e9"><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: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,19 +233,19 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org24b7d29">1. CHBrClF</a>
|
||||
<li><a href="#org6608872">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd6bd50">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org519d242">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org15844cb">1.3. Electron coordinates</a></li>
|
||||
<li><a href="#orgec35912">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3c06a9d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf941052">1.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24b7d29" class="outline-2">
|
||||
<h2 id="org24b7d29"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6608872" class="outline-2">
|
||||
<h2 id="org6608872"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -329,8 +329,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfd6bd50" class="outline-3">
|
||||
<h3 id="orgfd6bd50"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgec35912" class="outline-3">
|
||||
<h3 id="orgec35912"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -360,8 +360,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org519d242" class="outline-3">
|
||||
<h3 id="org519d242"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org3c06a9d" class="outline-3">
|
||||
<h3 id="org3c06a9d"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -836,8 +836,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15844cb" class="outline-3">
|
||||
<h3 id="org15844cb"><span class="section-number-3">1.3</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgf941052" class="outline-3">
|
||||
<h3 id="orgf941052"><span class="section-number-3">1.3</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -997,7 +997,7 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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>
|
||||
<!-- 2021-05-18 Tue 23:50 -->
|
||||
<!-- 2021-05-19 Wed 20:50 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Utility functions</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga3198a8">1. Matrix operations</a>
|
||||
<li><a href="#orgbb3321d">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orge20ae5c">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgf76e1f8">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org36d2f59">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org0995103">1.1.2. C header</a></li>
|
||||
<li><a href="#org17a0770">1.1.3. Source</a></li>
|
||||
<li><a href="#orgd15e36c">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb1d9e13">1.1.2. C header</a></li>
|
||||
<li><a href="#org8666c2b">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3198a8" class="outline-2">
|
||||
<h2 id="orga3198a8"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgbb3321d" class="outline-2">
|
||||
<h2 id="orgbb3321d"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge20ae5c" class="outline-3">
|
||||
<h3 id="orge20ae5c"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgf76e1f8" class="outline-3">
|
||||
<h3 id="orgf76e1f8"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</p>
|
||||
|
||||
<table id="org9819b21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7de5787" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36d2f59" class="outline-4">
|
||||
<h4 id="org36d2f59"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd15e36c" class="outline-4">
|
||||
<h4 id="orgd15e36c"><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>
|
||||
@ -439,8 +439,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0995103" class="outline-4">
|
||||
<h4 id="org0995103"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb1d9e13" class="outline-4">
|
||||
<h4 id="orgb1d9e13"><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_transpose</span> (
|
||||
@ -456,8 +456,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17a0770" class="outline-4">
|
||||
<h4 id="org17a0770"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8666c2b" class="outline-4">
|
||||
<h4 id="org8666c2b"><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: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-18 Tue 23:50</p>
|
||||
<p class="date">Created: 2021-05-19 Wed 20:50</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