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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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<!-- 2021-06-21 Mon 09:20 -->
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<!-- 2021-06-21 Mon 09:21 -->
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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: 2021-06-21 Mon 09:20</p>
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<p class="date">Created: 2021-06-21 Mon 09:21</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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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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<!-- 2021-06-21 Mon 09:20 -->
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<!-- 2021-06-21 Mon 09:21 -->
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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="#org3f024e8">1. Using QMCkl</a></li>
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<li><a href="#org0205481">2. Developing in QMCkl</a>
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<li><a href="#org01681e3">1. Using QMCkl</a></li>
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||||
<li><a href="#org948ed45">2. Developing in QMCkl</a>
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||||
<ul>
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<li><a href="#org36284b1">2.1. Literate programming</a></li>
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<li><a href="#org59b68e4">2.2. Source code editing</a></li>
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<li><a href="#org6e03002">2.3. Choice of the programming language</a></li>
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<li><a href="#org2892f23">2.4. Coding rules</a></li>
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<li><a href="#orgd2be3f9">2.5. Design of the library</a></li>
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<li><a href="#orga4c571d">2.6. Naming conventions</a></li>
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<li><a href="#org427431f">2.7. Application programming interface</a></li>
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<li><a href="#org3d0d663">2.8. Global state</a></li>
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<li><a href="#org5a72925">2.9. Headers</a></li>
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<li><a href="#org42079bf">2.10. Low-level functions</a></li>
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<li><a href="#org1c54b89">2.11. High-level functions</a></li>
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<li><a href="#orgc87e8d0">2.12. Numerical precision</a></li>
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<li><a href="#org655f479">2.13. Algorithms</a></li>
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<li><a href="#orgdaa3bc4">2.1. Literate programming</a></li>
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<li><a href="#orgeb9b2f1">2.2. Source code editing</a></li>
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<li><a href="#org16863ac">2.3. Choice of the programming language</a></li>
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<li><a href="#org330c721">2.4. Coding rules</a></li>
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<li><a href="#org751309e">2.5. Design of the library</a></li>
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<li><a href="#org5dc2772">2.6. Naming conventions</a></li>
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<li><a href="#orgb5c1964">2.7. Application programming interface</a></li>
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<li><a href="#org8c3c370">2.8. Global state</a></li>
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<li><a href="#org0f94c69">2.9. Headers</a></li>
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<li><a href="#orgaddcc10">2.10. Low-level functions</a></li>
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<li><a href="#orgeb72110">2.11. High-level functions</a></li>
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<li><a href="#orga6e3af4">2.12. Numerical precision</a></li>
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<li><a href="#org97a3b2f">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-org3f024e8" class="outline-2">
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<h2 id="org3f024e8"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org01681e3" class="outline-2">
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<h2 id="org01681e3"><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-org0205481" class="outline-2">
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<h2 id="org0205481"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org948ed45" class="outline-2">
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<h2 id="org948ed45"><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-org36284b1" class="outline-3">
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<h3 id="org36284b1"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-orgdaa3bc4" class="outline-3">
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<h3 id="orgdaa3bc4"><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-org59b68e4" class="outline-3">
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<h3 id="org59b68e4"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgeb9b2f1" class="outline-3">
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<h3 id="orgeb9b2f1"><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-org6e03002" class="outline-3">
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<h3 id="org6e03002"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org16863ac" class="outline-3">
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<h3 id="org16863ac"><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-org2892f23" class="outline-3">
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<h3 id="org2892f23"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org330c721" class="outline-3">
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<h3 id="org330c721"><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-orgd2be3f9" class="outline-3">
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<h3 id="orgd2be3f9"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org751309e" class="outline-3">
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<h3 id="org751309e"><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-orga4c571d" class="outline-3">
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<h3 id="orga4c571d"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org5dc2772" class="outline-3">
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<h3 id="org5dc2772"><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-org427431f" class="outline-3">
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<h3 id="org427431f"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-orgb5c1964" class="outline-3">
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<h3 id="orgb5c1964"><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-org3d0d663" class="outline-3">
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<h3 id="org3d0d663"><span class="section-number-3">2.8</span> Global state</h3>
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<div id="outline-container-org8c3c370" class="outline-3">
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||||
<h3 id="org8c3c370"><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="org0461347">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org4768756">=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-org5a72925" class="outline-3">
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<h3 id="org5a72925"><span class="section-number-3">2.9</span> Headers</h3>
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<div id="outline-container-org0f94c69" class="outline-3">
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<h3 id="org0f94c69"><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>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org42079bf" class="outline-3">
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<h3 id="org42079bf"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orgaddcc10" class="outline-3">
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<h3 id="orgaddcc10"><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="#org0461347"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org4768756"><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-org1c54b89" class="outline-3">
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<h3 id="org1c54b89"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orgeb72110" class="outline-3">
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<h3 id="orgeb72110"><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="#org0461347"><code>context</code></a> variable.
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the <a href="#org4768756"><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-orgc87e8d0" class="outline-3">
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<h3 id="orgc87e8d0"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-orga6e3af4" class="outline-3">
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<h3 id="orga6e3af4"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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<p>
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The number of bits of precision required for a function should be
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given as an input of low-level computational functions. This input
|
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will be used to define the values of the different thresholds that
|
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might be used to avoid computing unnecessary noise. High-level
|
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functions will use the precision specified in the <a href="#org0461347"><code>context</code></a>
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functions will use the precision specified in the <a href="#org4768756"><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-org655f479" class="outline-3">
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<h3 id="org655f479"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org97a3b2f" class="outline-3">
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<h3 id="org97a3b2f"><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>
|
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Reducing the scaling of an algorithm usually implies also reducing
|
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@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
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</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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|
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qmckl_ao.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-06-21 Mon 09:20 -->
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<!-- 2021-06-21 Mon 09:21 -->
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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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@ -333,60 +333,60 @@ 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="#org0347da3">1. Context</a>
|
||||
<li><a href="#org520f604">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org10df3e7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc045782">1.2. Access functions</a></li>
|
||||
<li><a href="#org170eba8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org013bb43">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org3039cfb">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd9af757">1.2. Access functions</a></li>
|
||||
<li><a href="#orga35abc4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4d6f6e5">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbdccc45">2. Radial part</a>
|
||||
<li><a href="#org04c25b5">2. Radial part</a>
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||||
<ul>
|
||||
<li><a href="#org28af088">2.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgedbfb6d">2.2. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org390ad88">2.3. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org516b7c3">2.4. Computation of primitives</a>
|
||||
<li><a href="#org6b0f16e">2.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org940a575">2.2. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org8f14315">2.3. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orgdf8b48a">2.4. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#org6b72739">2.4.1. Get</a></li>
|
||||
<li><a href="#org71adba6">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd4e8212">2.4.3. Compute</a></li>
|
||||
<li><a href="#orge9400e8">2.4.4. Test</a></li>
|
||||
<li><a href="#orgab08dbf">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf3a184a">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd16ca5e">2.4.3. Compute</a></li>
|
||||
<li><a href="#org16d8b4f">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org35a3c13">3. Polynomial part</a>
|
||||
<li><a href="#orgd531bb9">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0636b51">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org3093e00">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org38bedde">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8d169c7">3.1.2. C Header</a></li>
|
||||
<li><a href="#org1d00dd8">3.1.3. Source</a></li>
|
||||
<li><a href="#org1069e93">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgafb68d3">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgbd1d20d">3.1.6. Test</a></li>
|
||||
<li><a href="#org4576cb4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfbd7aed">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgc088e86">3.1.3. Source</a></li>
|
||||
<li><a href="#org4f884a0">3.1.4. C interface</a></li>
|
||||
<li><a href="#org37ded3f">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org99c9b07">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org013804a">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orgf466f2d">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org1df80e5">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org577edbd">3.2.2. C Header</a></li>
|
||||
<li><a href="#org98d6cd9">3.2.3. Source</a></li>
|
||||
<li><a href="#org92d19c8">3.2.4. C interface</a></li>
|
||||
<li><a href="#orga8454bf">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgfb6e27e">3.2.6. Test</a></li>
|
||||
<li><a href="#orgebc0a4c">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org593ade2">3.2.2. C Header</a></li>
|
||||
<li><a href="#org184e847">3.2.3. Source</a></li>
|
||||
<li><a href="#org873b4c4">3.2.4. C interface</a></li>
|
||||
<li><a href="#orgba4ccb5">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org6718d19">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org289eff2">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org86e66aa">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0347da3" class="outline-2">
|
||||
<h2 id="org0347da3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org520f604" class="outline-2">
|
||||
<h2 id="org520f604"><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:
|
||||
@ -589,8 +589,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10df3e7" class="outline-3">
|
||||
<h3 id="org10df3e7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3039cfb" class="outline-3">
|
||||
<h3 id="org3039cfb"><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> {
|
||||
@ -653,8 +653,8 @@ this mechanism.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc045782" class="outline-3">
|
||||
<h3 id="orgc045782"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd9af757" class="outline-3">
|
||||
<h3 id="orgd9af757"><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
|
||||
@ -668,8 +668,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org170eba8" class="outline-3">
|
||||
<h3 id="org170eba8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga35abc4" class="outline-3">
|
||||
<h3 id="orga35abc4"><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
|
||||
@ -704,17 +704,17 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org013bb43" class="outline-3">
|
||||
<h3 id="org013bb43"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org4d6f6e5" class="outline-3">
|
||||
<h3 id="org4d6f6e5"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdccc45" class="outline-2">
|
||||
<h2 id="orgbdccc45"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org04c25b5" class="outline-2">
|
||||
<h2 id="org04c25b5"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org28af088" class="outline-3">
|
||||
<h3 id="org28af088"><span class="section-number-3">2.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org6b0f16e" class="outline-3">
|
||||
<h3 id="org6b0f16e"><span class="section-number-3">2.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -946,18 +946,18 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedbfb6d" class="outline-3">
|
||||
<h3 id="orgedbfb6d"><span class="section-number-3">2.2</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
<div id="outline-container-org940a575" class="outline-3">
|
||||
<h3 id="org940a575"><span class="section-number-3">2.2</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org390ad88" class="outline-3">
|
||||
<h3 id="org390ad88"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
<div id="outline-container-org8f14315" class="outline-3">
|
||||
<h3 id="org8f14315"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
</div>
|
||||
<div id="outline-container-org516b7c3" class="outline-3">
|
||||
<h3 id="org516b7c3"><span class="section-number-3">2.4</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgdf8b48a" class="outline-3">
|
||||
<h3 id="orgdf8b48a"><span class="section-number-3">2.4</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org6b72739" class="outline-4">
|
||||
<h4 id="org6b72739"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgab08dbf" class="outline-4">
|
||||
<h4 id="orgab08dbf"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_primitive_vgl</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;">primitive_vgl</span>);
|
||||
@ -966,14 +966,14 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71adba6" class="outline-4">
|
||||
<h4 id="org71adba6"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf3a184a" class="outline-4">
|
||||
<h4 id="orgf3a184a"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4e8212" class="outline-4">
|
||||
<h4 id="orgd4e8212"><span class="section-number-4">2.4.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd16ca5e" class="outline-4">
|
||||
<h4 id="orgd16ca5e"><span class="section-number-4">2.4.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org413924a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0803b33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1138,8 +1138,8 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9400e8" class="outline-4">
|
||||
<h4 id="orge9400e8"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org16d8b4f" class="outline-4">
|
||||
<h4 id="org16d8b4f"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">walk_num</span> chbrclf_walk_num
|
||||
@ -1189,12 +1189,12 @@ rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org35a3c13" class="outline-2">
|
||||
<h2 id="org35a3c13"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgd531bb9" class="outline-2">
|
||||
<h2 id="orgd531bb9"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0636b51" class="outline-3">
|
||||
<h3 id="org0636b51"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org3093e00" class="outline-3">
|
||||
<h3 id="org3093e00"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -1206,7 +1206,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf889529" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1781f6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1264,8 +1264,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38bedde" class="outline-4">
|
||||
<h4 id="org38bedde"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4576cb4" class="outline-4">
|
||||
<h4 id="org4576cb4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1278,8 +1278,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d169c7" class="outline-4">
|
||||
<h4 id="org8d169c7"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-orgfbd7aed" class="outline-4">
|
||||
<h4 id="orgfbd7aed"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<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> (
|
||||
@ -1294,8 +1294,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d00dd8" class="outline-4">
|
||||
<h4 id="org1d00dd8"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgc088e86" class="outline-4">
|
||||
<h4 id="orgc088e86"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<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>
|
||||
@ -1346,15 +1346,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1069e93" class="outline-4">
|
||||
<h4 id="org1069e93"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org4f884a0" class="outline-4">
|
||||
<h4 id="org4f884a0"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgafb68d3" class="outline-4">
|
||||
<h4 id="orgafb68d3"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org37ded3f" class="outline-4">
|
||||
<h4 id="org37ded3f"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd1d20d" class="outline-4">
|
||||
<h4 id="orgbd1d20d"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-org99c9b07" class="outline-4">
|
||||
<h4 id="org99c9b07"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<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)
|
||||
@ -1405,8 +1405,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org013804a" class="outline-3">
|
||||
<h3 id="org013804a"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgf466f2d" class="outline-3">
|
||||
<h3 id="orgf466f2d"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -1451,7 +1451,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgcfca957" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfaf0f74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1df80e5" class="outline-4">
|
||||
<h4 id="org1df80e5"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgebc0a4c" class="outline-4">
|
||||
<h4 id="orgebc0a4c"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1556,8 +1556,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org577edbd" class="outline-4">
|
||||
<h4 id="org577edbd"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org593ade2" class="outline-4">
|
||||
<h4 id="org593ade2"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<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> (
|
||||
@ -1575,8 +1575,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98d6cd9" class="outline-4">
|
||||
<h4 id="org98d6cd9"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-org184e847" class="outline-4">
|
||||
<h4 id="org184e847"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<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>
|
||||
@ -1711,16 +1711,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92d19c8" class="outline-4">
|
||||
<h4 id="org92d19c8"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org873b4c4" class="outline-4">
|
||||
<h4 id="org873b4c4"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8454bf" class="outline-4">
|
||||
<h4 id="orga8454bf"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgba4ccb5" class="outline-4">
|
||||
<h4 id="orgba4ccb5"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb6e27e" class="outline-4">
|
||||
<h4 id="orgfb6e27e"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org6718d19" class="outline-4">
|
||||
<h4 id="org6718d19"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-6">
|
||||
<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)
|
||||
@ -1825,13 +1825,13 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org289eff2" class="outline-2">
|
||||
<h2 id="org289eff2"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org86e66aa" class="outline-2">
|
||||
<h2 id="org86e66aa"><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: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<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="#org79f926e">1. Context handling</a>
|
||||
<li><a href="#orgba314a1">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org14d0965">1.1. Data structure</a></li>
|
||||
<li><a href="#org7813ca8">1.2. Creation</a></li>
|
||||
<li><a href="#org1bc544a">1.3. Locking</a></li>
|
||||
<li><a href="#org8ccc62e">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org2b6998e">1.5. Destroy</a></li>
|
||||
<li><a href="#orgb251339">1.1. Data structure</a></li>
|
||||
<li><a href="#org0050164">1.2. Creation</a></li>
|
||||
<li><a href="#orgdc42c93">1.3. Locking</a></li>
|
||||
<li><a href="#org04e44d2">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org9bb2270">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79f926e" class="outline-2">
|
||||
<h2 id="org79f926e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgba314a1" class="outline-2">
|
||||
<h2 id="orgba314a1"><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="orgab2986e"><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="org560b8b6"><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-org14d0965" class="outline-3">
|
||||
<h3 id="org14d0965"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb251339" class="outline-3">
|
||||
<h3 id="orgb251339"><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="#org7813ca8">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org2b6998e">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org8ccc62e">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org0050164">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org9bb2270">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org04e44d2">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-org7813ca8" class="outline-3">
|
||||
<h3 id="org7813ca8"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org0050164" class="outline-3">
|
||||
<h3 id="org0050164"><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.
|
||||
@ -502,8 +502,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1bc544a" class="outline-3">
|
||||
<h3 id="org1bc544a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgdc42c93" class="outline-3">
|
||||
<h3 id="orgdc42c93"><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
|
||||
@ -548,8 +548,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ccc62e" class="outline-3">
|
||||
<h3 id="org8ccc62e"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org04e44d2" class="outline-3">
|
||||
<h3 id="org04e44d2"><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
|
||||
@ -597,8 +597,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2b6998e" class="outline-3">
|
||||
<h3 id="org2b6998e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org9bb2270" class="outline-3">
|
||||
<h3 id="org9bb2270"><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.
|
||||
@ -652,7 +652,7 @@ 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: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<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>
|
||||
@ -333,38 +333,38 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb27eb62">1. Squared distance</a>
|
||||
<li><a href="#org99c6345">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2bd6b69">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgdd0876e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge43e12d">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org56c0b22">1.1.2. C header</a></li>
|
||||
<li><a href="#org0c27f3b">1.1.3. Source</a></li>
|
||||
<li><a href="#org97a5082">1.1.4. Performance</a></li>
|
||||
<li><a href="#orgf5b5ec2">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org962ab63">1.1.2. C header</a></li>
|
||||
<li><a href="#orgaaea144">1.1.3. Source</a></li>
|
||||
<li><a href="#orgb397a69">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org499d46a">2. Distance</a>
|
||||
<li><a href="#org19a2a61">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6255528">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org24b21af">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge8aeb46">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaab4771">2.1.2. C header</a></li>
|
||||
<li><a href="#org635c8df">2.1.3. Source</a></li>
|
||||
<li><a href="#org4dbd19d">2.1.4. Performance</a></li>
|
||||
<li><a href="#org68cad2c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbf4e9a1">2.1.2. C header</a></li>
|
||||
<li><a href="#org3c17e7b">2.1.3. Source</a></li>
|
||||
<li><a href="#org3abbf91">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc701cb8">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb5a26a3">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org26bcb9e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgaa944b6">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdcce7d1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3258803">3.1.2. C header</a></li>
|
||||
<li><a href="#org264513c">3.1.3. Source</a></li>
|
||||
<li><a href="#orga801c5b">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc3f19fe">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge06917e">3.1.2. C header</a></li>
|
||||
<li><a href="#org8ab0420">3.1.3. Source</a></li>
|
||||
<li><a href="#org3612936">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -373,12 +373,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb27eb62" class="outline-2">
|
||||
<h2 id="orgb27eb62"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org99c6345" class="outline-2">
|
||||
<h2 id="org99c6345"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2bd6b69" class="outline-3">
|
||||
<h3 id="org2bd6b69"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgdd0876e" class="outline-3">
|
||||
<h3 id="orgdd0876e"><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
|
||||
@ -391,7 +391,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org89b1e20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c17633" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -484,8 +484,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge43e12d" class="outline-4">
|
||||
<h4 id="orge43e12d"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf5b5ec2" class="outline-4">
|
||||
<h4 id="orgf5b5ec2"><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>
|
||||
@ -503,8 +503,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56c0b22" class="outline-4">
|
||||
<h4 id="org56c0b22"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org962ab63" class="outline-4">
|
||||
<h4 id="org962ab63"><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_rescaled</span> (
|
||||
@ -524,8 +524,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c27f3b" class="outline-4">
|
||||
<h4 id="org0c27f3b"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgaaea144" class="outline-4">
|
||||
<h4 id="orgaaea144"><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>
|
||||
@ -660,8 +660,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97a5082" class="outline-4">
|
||||
<h4 id="org97a5082"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb397a69" class="outline-4">
|
||||
<h4 id="orgb397a69"><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
|
||||
@ -671,12 +671,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org499d46a" class="outline-2">
|
||||
<h2 id="org499d46a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org19a2a61" class="outline-2">
|
||||
<h2 id="org19a2a61"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6255528" class="outline-3">
|
||||
<h3 id="org6255528"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org24b21af" class="outline-3">
|
||||
<h3 id="org24b21af"><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
|
||||
@ -694,7 +694,7 @@ 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="orgfe44383" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f2268d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -787,8 +787,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8aeb46" class="outline-4">
|
||||
<h4 id="orge8aeb46"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org68cad2c" class="outline-4">
|
||||
<h4 id="org68cad2c"><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>
|
||||
@ -806,8 +806,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaab4771" class="outline-4">
|
||||
<h4 id="orgaab4771"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbf4e9a1" class="outline-4">
|
||||
<h4 id="orgbf4e9a1"><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_rescaled</span> (
|
||||
@ -827,8 +827,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org635c8df" class="outline-4">
|
||||
<h4 id="org635c8df"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org3c17e7b" class="outline-4">
|
||||
<h4 id="org3c17e7b"><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>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dbd19d" class="outline-4">
|
||||
<h4 id="org4dbd19d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3abbf91" class="outline-4">
|
||||
<h4 id="org3abbf91"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc701cb8" class="outline-2">
|
||||
<h2 id="orgc701cb8"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb5a26a3" class="outline-2">
|
||||
<h2 id="orgb5a26a3"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org26bcb9e" class="outline-3">
|
||||
<h3 id="org26bcb9e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgaa944b6" class="outline-3">
|
||||
<h3 id="orgaa944b6"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1029,7 +1029,7 @@ 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="org500c7ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46208a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1129,8 +1129,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcce7d1" class="outline-4">
|
||||
<h4 id="orgdcce7d1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc3f19fe" class="outline-4">
|
||||
<h4 id="orgc3f19fe"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3258803" class="outline-4">
|
||||
<h4 id="org3258803"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge06917e" class="outline-4">
|
||||
<h4 id="orge06917e"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1170,8 +1170,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org264513c" class="outline-4">
|
||||
<h4 id="org264513c"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8ab0420" class="outline-4">
|
||||
<h4 id="org8ab0420"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga801c5b" class="outline-4">
|
||||
<h4 id="orga801c5b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3612936" class="outline-4">
|
||||
<h4 id="org3612936"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,7 +1354,7 @@ 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: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -311,49 +311,49 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org309823c">1. Context</a>
|
||||
<li><a href="#org8dcdbca">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7c878cc">1.1. Data structure</a></li>
|
||||
<li><a href="#org2030549">1.2. Access functions</a>
|
||||
<li><a href="#org6106ced">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdcd26bf">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8fa12d0">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org406a455">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgcf7e240">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org746d52c">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3dbb485">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgdb5a837">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org97bfe3e">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org9db3deb">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org934f650">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org54001de">1.4. Test</a></li>
|
||||
<li><a href="#orgd1bdcfe">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgca9ad9e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org038ab6c">2. Computation</a>
|
||||
<li><a href="#org645e462">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org091b199">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org63a76e9">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8d152b7">2.1.1. Get</a></li>
|
||||
<li><a href="#org35ebad4">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5e050fd">2.1.3. Test</a></li>
|
||||
<li><a href="#org19aac8e">2.1.1. Get</a></li>
|
||||
<li><a href="#org759a96f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org81c0d0f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d1808a">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org15fcb78">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf462e66">2.2.1. Get</a></li>
|
||||
<li><a href="#org9bb82dc">2.2.2. Compute</a></li>
|
||||
<li><a href="#org091fb3d">2.2.3. Test</a></li>
|
||||
<li><a href="#org49ad380">2.2.1. Get</a></li>
|
||||
<li><a href="#org2632270">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga6e5e18">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4f1138">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgaee808a">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc568053">2.3.1. Get</a></li>
|
||||
<li><a href="#orga53cf46">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc5ef2df">2.3.3. Test</a></li>
|
||||
<li><a href="#orgf3dd449">2.3.1. Get</a></li>
|
||||
<li><a href="#org08606bf">2.3.2. Compute</a></li>
|
||||
<li><a href="#org26da62b">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d5a0ec">2.4. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org873abab">2.4. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbff6f6c">2.4.1. Get</a></li>
|
||||
<li><a href="#org3a02c36">2.4.2. Compute</a></li>
|
||||
<li><a href="#org78ccb41">2.4.3. Test</a></li>
|
||||
<li><a href="#orgb402e0e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgca7b25c">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga42cf0c">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -362,8 +362,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org309823c" class="outline-2">
|
||||
<h2 id="org309823c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8dcdbca" class="outline-2">
|
||||
<h2 id="org8dcdbca"><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:
|
||||
@ -497,8 +497,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c878cc" class="outline-3">
|
||||
<h3 id="org7c878cc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6106ced" class="outline-3">
|
||||
<h3 id="org6106ced"><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> {
|
||||
@ -569,8 +569,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2030549" class="outline-3">
|
||||
<h3 id="org2030549"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgdcd26bf" class="outline-3">
|
||||
<h3 id="orgdcd26bf"><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
|
||||
@ -582,12 +582,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fa12d0" class="outline-4">
|
||||
<h4 id="org8fa12d0"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org3dbb485" class="outline-4">
|
||||
<h4 id="org3dbb485"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org406a455" class="outline-4">
|
||||
<h4 id="org406a455"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgdb5a837" class="outline-4">
|
||||
<h4 id="orgdb5a837"><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
|
||||
@ -596,12 +596,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf7e240" class="outline-4">
|
||||
<h4 id="orgcf7e240"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org97bfe3e" class="outline-4">
|
||||
<h4 id="org97bfe3e"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org746d52c" class="outline-4">
|
||||
<h4 id="org746d52c"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org9db3deb" class="outline-4">
|
||||
<h4 id="org9db3deb"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -645,8 +645,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org934f650" class="outline-3">
|
||||
<h3 id="org934f650"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd1bdcfe" class="outline-3">
|
||||
<h3 id="orgd1bdcfe"><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
|
||||
@ -693,8 +693,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54001de" class="outline-3">
|
||||
<h3 id="org54001de"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgca9ad9e" class="outline-3">
|
||||
<h3 id="orgca9ad9e"><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>*/
|
||||
@ -799,8 +799,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org038ab6c" class="outline-2">
|
||||
<h2 id="org038ab6c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org645e462" class="outline-2">
|
||||
<h2 id="org645e462"><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
|
||||
@ -813,12 +813,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org091b199" class="outline-3">
|
||||
<h3 id="org091b199"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org63a76e9" class="outline-3">
|
||||
<h3 id="org63a76e9"><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-org8d152b7" class="outline-4">
|
||||
<h4 id="org8d152b7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org19aac8e" class="outline-4">
|
||||
<h4 id="org19aac8e"><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>);
|
||||
@ -827,10 +827,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35ebad4" class="outline-4">
|
||||
<h4 id="org35ebad4"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org759a96f" class="outline-4">
|
||||
<h4 id="org759a96f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org58d711f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc01960b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -926,8 +926,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e050fd" class="outline-4">
|
||||
<h4 id="org5e050fd"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org81c0d0f" class="outline-4">
|
||||
<h4 id="org81c0d0f"><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>));
|
||||
@ -961,12 +961,12 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d1808a" class="outline-3">
|
||||
<h3 id="org5d1808a"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org15fcb78" class="outline-3">
|
||||
<h3 id="org15fcb78"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf462e66" class="outline-4">
|
||||
<h4 id="orgf462e66"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org49ad380" class="outline-4">
|
||||
<h4 id="org49ad380"><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_ee_distance_rescaled</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_rescaled</span>);
|
||||
@ -975,10 +975,10 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bb82dc" class="outline-4">
|
||||
<h4 id="org9bb82dc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2632270" class="outline-4">
|
||||
<h4 id="org2632270"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge79c207" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7290f32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1083,8 +1083,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org091fb3d" class="outline-4">
|
||||
<h4 id="org091fb3d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga6e5e18" class="outline-4">
|
||||
<h4 id="orga6e5e18"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1119,12 +1119,12 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4f1138" class="outline-3">
|
||||
<h3 id="orgd4f1138"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgaee808a" class="outline-3">
|
||||
<h3 id="orgaee808a"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc568053" class="outline-4">
|
||||
<h4 id="orgc568053"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf3dd449" class="outline-4">
|
||||
<h4 id="orgf3dd449"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<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>);
|
||||
@ -1133,10 +1133,10 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga53cf46" class="outline-4">
|
||||
<h4 id="orga53cf46"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org08606bf" class="outline-4">
|
||||
<h4 id="org08606bf"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org651020e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org324fc27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1253,8 +1253,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5ef2df" class="outline-4">
|
||||
<h4 id="orgc5ef2df"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org26da62b" class="outline-4">
|
||||
<h4 id="org26da62b"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1302,12 +1302,12 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d5a0ec" class="outline-3">
|
||||
<h3 id="org1d5a0ec"><span class="section-number-3">2.4</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org873abab" class="outline-3">
|
||||
<h3 id="org873abab"><span class="section-number-3">2.4</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgbff6f6c" class="outline-4">
|
||||
<h4 id="orgbff6f6c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb402e0e" class="outline-4">
|
||||
<h4 id="orgb402e0e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<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_rescaled</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_rescaled</span>);
|
||||
@ -1316,10 +1316,10 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a02c36" class="outline-4">
|
||||
<h4 id="org3a02c36"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgca7b25c" class="outline-4">
|
||||
<h4 id="orgca7b25c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org2dd5625" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb6724da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1451,8 +1451,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78ccb41" class="outline-4">
|
||||
<h4 id="org78ccb41"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga42cf0c" class="outline-4">
|
||||
<h4 id="orga42cf0c"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1503,7 +1503,7 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<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>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9660a29">1. Decoding errors</a></li>
|
||||
<li><a href="#org5395def">2. Data structure in context</a></li>
|
||||
<li><a href="#org7c23d34">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org856934d">4. Get the error</a></li>
|
||||
<li><a href="#org5abd495">5. Failing</a></li>
|
||||
<li><a href="#org8131513">1. Decoding errors</a></li>
|
||||
<li><a href="#org3546b70">2. Data structure in context</a></li>
|
||||
<li><a href="#org8f11c93">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgff59681">4. Get the error</a></li>
|
||||
<li><a href="#org3e4bf1a">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9660a29" class="outline-2">
|
||||
<h2 id="org9660a29"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org8131513" class="outline-2">
|
||||
<h2 id="org8131513"><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
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5395def" class="outline-2">
|
||||
<h2 id="org5395def"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org3546b70" class="outline-2">
|
||||
<h2 id="org3546b70"><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
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c23d34" class="outline-2">
|
||||
<h2 id="org7c23d34"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org8f11c93" class="outline-2">
|
||||
<h2 id="org8f11c93"><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>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org856934d" class="outline-2">
|
||||
<h2 id="org856934d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgff59681" class="outline-2">
|
||||
<h2 id="orgff59681"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -564,8 +564,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5abd495" class="outline-2">
|
||||
<h2 id="org5abd495"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org3e4bf1a" class="outline-2">
|
||||
<h2 id="org3e4bf1a"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -628,7 +628,7 @@ 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: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<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="#orgbeb816d">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf8e5e19">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcc8b62f">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org42fb83a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org3da67bc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orged3567f">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbeb816d" class="outline-2">
|
||||
<h2 id="orgbeb816d"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org42fb83a" class="outline-2">
|
||||
<h2 id="org42fb83a"><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-orgf8e5e19" class="outline-2">
|
||||
<h2 id="orgf8e5e19"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org3da67bc" class="outline-2">
|
||||
<h2 id="org3da67bc"><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-orgcc8b62f" class="outline-2">
|
||||
<h2 id="orgcc8b62f"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orged3567f" class="outline-2">
|
||||
<h2 id="orged3567f"><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: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0be5484">1. Context</a>
|
||||
<li><a href="#org391640f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org613f7ae">1.1. Data structure</a></li>
|
||||
<li><a href="#org16a8edd">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb03cd15">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org11694e1">1.4. Test</a></li>
|
||||
<li><a href="#orgcae5c78">1.1. Data structure</a></li>
|
||||
<li><a href="#org9af7a7a">1.2. Access functions</a></li>
|
||||
<li><a href="#org9e47f49">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1e8d763">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a4dade">2. Computation</a>
|
||||
<li><a href="#orgcc461f7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org70c2a18">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgbd45b95">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org988b479">2.1.1. Get</a></li>
|
||||
<li><a href="#org2d05cd9">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf94721d">2.1.3. Test</a></li>
|
||||
<li><a href="#org378cbfd">2.1.1. Get</a></li>
|
||||
<li><a href="#orga9ee7d6">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5e66c09">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb57b7ca">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org9781a35">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0cfdfb8">2.2.1. Get</a></li>
|
||||
<li><a href="#org36f677f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3180346">2.2.3. Test</a></li>
|
||||
<li><a href="#org2df0136">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb292904">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9cc271b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a432ef">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org43ca2e6">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8736f7c">2.3.1. Get</a></li>
|
||||
<li><a href="#org56f3b95">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7a9cf80">2.3.3. Test</a></li>
|
||||
<li><a href="#org8a21330">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbe097c2">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgffc6179">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0be5484" class="outline-2">
|
||||
<h2 id="org0be5484"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org391640f" class="outline-2">
|
||||
<h2 id="org391640f"><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:
|
||||
@ -463,8 +463,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org613f7ae" class="outline-3">
|
||||
<h3 id="org613f7ae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcae5c78" class="outline-3">
|
||||
<h3 id="orgcae5c78"><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> {
|
||||
@ -523,8 +523,8 @@ this mechanism.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org16a8edd" class="outline-3">
|
||||
<h3 id="org16a8edd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9af7a7a" class="outline-3">
|
||||
<h3 id="org9af7a7a"><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
|
||||
@ -538,8 +538,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb03cd15" class="outline-3">
|
||||
<h3 id="orgb03cd15"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9e47f49" class="outline-3">
|
||||
<h3 id="org9e47f49"><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
|
||||
@ -574,8 +574,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11694e1" class="outline-3">
|
||||
<h3 id="org11694e1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1e8d763" class="outline-3">
|
||||
<h3 id="org1e8d763"><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;
|
||||
@ -659,8 +659,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a4dade" class="outline-2">
|
||||
<h2 id="org5a4dade"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcc461f7" class="outline-2">
|
||||
<h2 id="orgcc461f7"><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
|
||||
@ -673,12 +673,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70c2a18" class="outline-3">
|
||||
<h3 id="org70c2a18"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgbd45b95" class="outline-3">
|
||||
<h3 id="orgbd45b95"><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-org988b479" class="outline-4">
|
||||
<h4 id="org988b479"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org378cbfd" class="outline-4">
|
||||
<h4 id="org378cbfd"><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>);
|
||||
@ -687,10 +687,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d05cd9" class="outline-4">
|
||||
<h4 id="org2d05cd9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga9ee7d6" class="outline-4">
|
||||
<h4 id="orga9ee7d6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org13a47e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8b1321" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -768,8 +768,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf94721d" class="outline-4">
|
||||
<h4 id="orgf94721d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org5e66c09" class="outline-4">
|
||||
<h4 id="org5e66c09"><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>*/
|
||||
@ -789,12 +789,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb57b7ca" class="outline-3">
|
||||
<h3 id="orgb57b7ca"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org9781a35" class="outline-3">
|
||||
<h3 id="org9781a35"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org0cfdfb8" class="outline-4">
|
||||
<h4 id="org0cfdfb8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2df0136" class="outline-4">
|
||||
<h4 id="org2df0136"><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_nn_distance_rescaled</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_rescaled</span>);
|
||||
@ -803,10 +803,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36f677f" class="outline-4">
|
||||
<h4 id="org36f677f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb292904" class="outline-4">
|
||||
<h4 id="orgb292904"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org7fd7829" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7651db5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -885,8 +885,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3180346" class="outline-4">
|
||||
<h4 id="org3180346"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9cc271b" class="outline-4">
|
||||
<h4 id="org9cc271b"><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>*/
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a432ef" class="outline-3">
|
||||
<h3 id="org3a432ef"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org43ca2e6" class="outline-3">
|
||||
<h3 id="org43ca2e6"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -916,8 +916,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8736f7c" class="outline-4">
|
||||
<h4 id="org8736f7c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8a21330" class="outline-4">
|
||||
<h4 id="org8a21330"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<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>);
|
||||
@ -926,10 +926,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56f3b95" class="outline-4">
|
||||
<h4 id="org56f3b95"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbe097c2" class="outline-4">
|
||||
<h4 id="orgbe097c2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org982d9ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e6cff8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1017,8 +1017,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a9cf80" class="outline-4">
|
||||
<h4 id="org7a9cf80"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgffc6179" class="outline-4">
|
||||
<h4 id="orgffc6179"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1038,7 +1038,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<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="#org38382e1">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6e02e15">2. Precision</a></li>
|
||||
<li><a href="#org949eb29">3. Range</a></li>
|
||||
<li><a href="#orga24f983">4. Helper functions</a></li>
|
||||
<li><a href="#orgf817b6a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgaea43b4">2. Precision</a></li>
|
||||
<li><a href="#org77e51c9">3. Range</a></li>
|
||||
<li><a href="#org9e35d58">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38382e1" class="outline-2">
|
||||
<h2 id="org38382e1"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgf817b6a" class="outline-2">
|
||||
<h2 id="orgf817b6a"><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="orgf0cbbd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8f3791" 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-org6e02e15" class="outline-2">
|
||||
<h2 id="org6e02e15"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgaea43b4" class="outline-2">
|
||||
<h2 id="orgaea43b4"><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-org949eb29" class="outline-2">
|
||||
<h2 id="org949eb29"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org77e51c9" class="outline-2">
|
||||
<h2 id="org77e51c9"><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-orga24f983" class="outline-2">
|
||||
<h2 id="orga24f983"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org9e35d58" class="outline-2">
|
||||
<h2 id="org9e35d58"><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: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<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>
|
||||
@ -233,20 +233,20 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc94b634">1. CHBrClF</a>
|
||||
<li><a href="#orgfff70d9">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org7f96598">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org724d60a">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org6101a63">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||
<li><a href="#orge407ad5">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgc5183d8">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org142daf0">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org42b0b73">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||
<li><a href="#org2b4b92d">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc94b634" class="outline-2">
|
||||
<h2 id="orgc94b634"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgfff70d9" class="outline-2">
|
||||
<h2 id="orgfff70d9"><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,
|
||||
@ -330,8 +330,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7f96598" class="outline-3">
|
||||
<h3 id="org7f96598"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc5183d8" class="outline-3">
|
||||
<h3 id="orgc5183d8"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -361,8 +361,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org724d60a" class="outline-3">
|
||||
<h3 id="org724d60a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org142daf0" class="outline-3">
|
||||
<h3 id="org142daf0"><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
|
||||
@ -1175,11 +1175,11 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6101a63" class="outline-3">
|
||||
<h3 id="org6101a63"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org42b0b73" class="outline-3">
|
||||
<h3 id="org42b0b73"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge407ad5" class="outline-3">
|
||||
<h3 id="orge407ad5"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2b4b92d" class="outline-3">
|
||||
<h3 id="org2b4b92d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -1339,7 +1339,7 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</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>
|
||||
<!-- 2021-06-21 Mon 09:20 -->
|
||||
<!-- 2021-06-21 Mon 09:21 -->
|
||||
<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="#orgaa7a861">1. Matrix operations</a>
|
||||
<li><a href="#orgc73249b">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org929146f">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org804c8cd">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5d50585">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org7ab4223">1.1.2. C header</a></li>
|
||||
<li><a href="#org186e1a8">1.1.3. Source</a></li>
|
||||
<li><a href="#org8ece26f">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orga1caa0f">1.1.2. C header</a></li>
|
||||
<li><a href="#org6926439">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-orgaa7a861" class="outline-2">
|
||||
<h2 id="orgaa7a861"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgc73249b" class="outline-2">
|
||||
<h2 id="orgc73249b"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org929146f" class="outline-3">
|
||||
<h3 id="org929146f"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org804c8cd" class="outline-3">
|
||||
<h3 id="org804c8cd"><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="org4568e3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdfb18dc" 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-org5d50585" class="outline-4">
|
||||
<h4 id="org5d50585"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8ece26f" class="outline-4">
|
||||
<h4 id="org8ece26f"><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-org7ab4223" class="outline-4">
|
||||
<h4 id="org7ab4223"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga1caa0f" class="outline-4">
|
||||
<h4 id="orga1caa0f"><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-org186e1a8" class="outline-4">
|
||||
<h4 id="org186e1a8"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6926439" class="outline-4">
|
||||
<h4 id="org6926439"><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: 2021-06-21 Mon 09:20</p>
|
||||
<p class="date">Created: 2021-06-21 Mon 09:21</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
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Reference in New Issue
Block a user