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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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<!-- 2021-10-14 Thu 17:50 -->
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<!-- 2021-10-14 Thu 19:42 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -357,7 +357,7 @@ 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: 2021-10-14 Thu 17:50</p>
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<p class="date">Created: 2021-10-14 Thu 19:42</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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102
qmckl.html
102
qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-10-14 Thu 17:50 -->
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<!-- 2021-10-14 Thu 19:42 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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@ -333,30 +333,30 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org117f7d9">1. Using QMCkl</a></li>
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<li><a href="#org5ef9c5a">2. Developing in QMCkl</a>
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<li><a href="#orge71cf33">1. Using QMCkl</a></li>
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<li><a href="#orgd084d1c">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#orgc6af78b">2.1. Literate programming</a></li>
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<li><a href="#org893f6c0">2.2. Source code editing</a></li>
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<li><a href="#org8a4fa48">2.3. Choice of the programming language</a></li>
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<li><a href="#org6976d81">2.4. Coding rules</a></li>
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<li><a href="#org8facc29">2.5. Design of the library</a></li>
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<li><a href="#org5a111e0">2.6. Naming conventions</a></li>
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<li><a href="#orge695e31">2.7. Application programming interface</a></li>
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<li><a href="#org6844d4d">2.8. Global state</a></li>
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<li><a href="#orgd35729a">2.9. Headers</a></li>
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<li><a href="#orga34bcc8">2.10. Low-level functions</a></li>
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<li><a href="#org1958ceb">2.11. High-level functions</a></li>
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<li><a href="#org19e7b23">2.12. Numerical precision</a></li>
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<li><a href="#org5499ffe">2.13. Algorithms</a></li>
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<li><a href="#org7f3de63">2.1. Literate programming</a></li>
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<li><a href="#org19c7671">2.2. Source code editing</a></li>
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<li><a href="#org5254b75">2.3. Choice of the programming language</a></li>
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<li><a href="#org9c7691e">2.4. Coding rules</a></li>
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<li><a href="#orgf334c79">2.5. Design of the library</a></li>
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<li><a href="#orgd0c16ac">2.6. Naming conventions</a></li>
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<li><a href="#org7d541be">2.7. Application programming interface</a></li>
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<li><a href="#org73dc78f">2.8. Global state</a></li>
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<li><a href="#org4f763b1">2.9. Headers</a></li>
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<li><a href="#org119dcca">2.10. Low-level functions</a></li>
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<li><a href="#org11a9951">2.11. High-level functions</a></li>
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<li><a href="#org2794dda">2.12. Numerical precision</a></li>
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<li><a href="#orgd3b908f">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-org117f7d9" class="outline-2">
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<h2 id="org117f7d9"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orge71cf33" class="outline-2">
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<h2 id="orge71cf33"><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-org5ef9c5a" class="outline-2">
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<h2 id="org5ef9c5a"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-orgd084d1c" class="outline-2">
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<h2 id="orgd084d1c"><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-orgc6af78b" class="outline-3">
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<h3 id="orgc6af78b"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org7f3de63" class="outline-3">
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<h3 id="org7f3de63"><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-org893f6c0" class="outline-3">
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<h3 id="org893f6c0"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org19c7671" class="outline-3">
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<h3 id="org19c7671"><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-org8a4fa48" class="outline-3">
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<h3 id="org8a4fa48"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org5254b75" class="outline-3">
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<h3 id="org5254b75"><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-org6976d81" class="outline-3">
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<h3 id="org6976d81"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org9c7691e" class="outline-3">
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<h3 id="org9c7691e"><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-org8facc29" class="outline-3">
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<h3 id="org8facc29"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orgf334c79" class="outline-3">
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<h3 id="orgf334c79"><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-org5a111e0" class="outline-3">
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<h3 id="org5a111e0"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-orgd0c16ac" class="outline-3">
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<h3 id="orgd0c16ac"><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-orge695e31" class="outline-3">
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<h3 id="orge695e31"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org7d541be" class="outline-3">
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<h3 id="org7d541be"><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-org6844d4d" class="outline-3">
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<h3 id="org6844d4d"><span class="section-number-3">2.8</span> Global state</h3>
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<div id="outline-container-org73dc78f" class="outline-3">
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<h3 id="org73dc78f"><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="org5e9f189">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org6b95cfe">=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-orgd35729a" class="outline-3">
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<h3 id="orgd35729a"><span class="section-number-3">2.9</span> Headers</h3>
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<div id="outline-container-org4f763b1" class="outline-3">
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<h3 id="org4f763b1"><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-orga34bcc8" class="outline-3">
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<h3 id="orga34bcc8"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org119dcca" class="outline-3">
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<h3 id="org119dcca"><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="#org5e9f189"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org6b95cfe"><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-org1958ceb" class="outline-3">
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<h3 id="org1958ceb"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org11a9951" class="outline-3">
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<h3 id="org11a9951"><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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@ -747,20 +747,20 @@ 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="#org5e9f189"><code>context</code></a> variable.
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the <a href="#org6b95cfe"><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-org19e7b23" class="outline-3">
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<h3 id="org19e7b23"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org2794dda" class="outline-3">
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<h3 id="org2794dda"><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="#org5e9f189"><code>context</code></a>
|
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functions will use the precision specified in the <a href="#org6b95cfe"><code>context</code></a>
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variable.
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</p>
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@ -830,8 +830,8 @@ following points :
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</div>
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</div>
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<div id="outline-container-org5499ffe" class="outline-3">
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<h3 id="org5499ffe"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-orgd3b908f" class="outline-3">
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<h3 id="orgd3b908f"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
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<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
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@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</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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260
qmckl_ao.html
260
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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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<!-- 2021-10-14 Thu 17:50 -->
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<!-- 2021-10-14 Thu 19:42 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Atomic Orbitals</title>
|
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@ -333,71 +333,71 @@ 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="#org6a0a1a0">1. Context</a>
|
||||
<li><a href="#orga253628">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org23fca67">1.1. Data structure</a></li>
|
||||
<li><a href="#org6a3903a">1.2. Access functions</a></li>
|
||||
<li><a href="#org8fbbe1b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org75806d6">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#orgdeea999">1.1. Data structure</a></li>
|
||||
<li><a href="#org5e2dd1b">1.2. Access functions</a></li>
|
||||
<li><a href="#org52d3fb5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdf43b57">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9c7a1e">2. Radial part</a>
|
||||
<li><a href="#org17e5156">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4437cb2">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#orgbba40e7">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9aaf09f">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#orgd3108f7">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org6ecd647">2.5. Computation of primitives</a>
|
||||
<li><a href="#orgb423436">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org287814d">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org3383c3e">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org70ce836">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org284101e">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#org68c0c9e">2.5.1. Get</a></li>
|
||||
<li><a href="#orge567d20">2.5.2. Provide</a></li>
|
||||
<li><a href="#org9021f37">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgc11d036">2.5.4. Test</a></li>
|
||||
<li><a href="#org230309f">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#org42935b8">2.5.1. Get</a></li>
|
||||
<li><a href="#org490fe02">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgcd65a3f">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgead2797">2.5.4. Test</a></li>
|
||||
<li><a href="#org986d410">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd751c52">2.6. Computation of shells</a>
|
||||
<li><a href="#orgeb0c624">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#org7ed6b7c">2.6.1. Get</a></li>
|
||||
<li><a href="#org95d166e">2.6.2. Provide</a></li>
|
||||
<li><a href="#org1cd6121">2.6.3. Compute</a></li>
|
||||
<li><a href="#org0dbbd81">2.6.4. Test</a></li>
|
||||
<li><a href="#org4278e18">2.6.1. Get</a></li>
|
||||
<li><a href="#org5f3a610">2.6.2. Provide</a></li>
|
||||
<li><a href="#org7fe0bef">2.6.3. Compute</a></li>
|
||||
<li><a href="#org069b1c1">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf9b50ee">3. Polynomial part</a>
|
||||
<li><a href="#org60997de">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2168e27">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org41f9d14">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org1ee38d6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdb8a6ad">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgb976e8c">3.1.3. Source</a></li>
|
||||
<li><a href="#org69974a8">3.1.4. C interface</a></li>
|
||||
<li><a href="#org75e86e8">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org760fc74">3.1.6. Test</a></li>
|
||||
<li><a href="#org578bcbd">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge213e39">3.1.2. C Header</a></li>
|
||||
<li><a href="#org6c6a23a">3.1.3. Source</a></li>
|
||||
<li><a href="#org287ce95">3.1.4. C interface</a></li>
|
||||
<li><a href="#org7bddb2e">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org5ca5830">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgad4661b">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org8dbae55">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org32ca0a0">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org54c97d7">3.2.2. C Header</a></li>
|
||||
<li><a href="#org27f1e05">3.2.3. Source</a></li>
|
||||
<li><a href="#orgdc061fe">3.2.4. C interface</a></li>
|
||||
<li><a href="#orgf9005c6">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org87ecd3f">3.2.6. Test</a></li>
|
||||
<li><a href="#org45ca514">3.2.1. Requirements</a></li>
|
||||
<li><a href="#orgad2be91">3.2.2. C Header</a></li>
|
||||
<li><a href="#orgc33ae77">3.2.3. Source</a></li>
|
||||
<li><a href="#org7c47fdc">3.2.4. C interface</a></li>
|
||||
<li><a href="#orgfd39d79">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org7684106">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ca5835">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6462855">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgea2f2d5">4.0.1. Get</a></li>
|
||||
<li><a href="#org65e71ab">4.0.2. Provide</a></li>
|
||||
<li><a href="#org48f654a">4.0.3. Compute</a></li>
|
||||
<li><a href="#orgd33b9cf">4.0.4. Test</a></li>
|
||||
<li><a href="#orgeb6876b">4.0.1. Get</a></li>
|
||||
<li><a href="#orge2c28ce">4.0.2. Provide</a></li>
|
||||
<li><a href="#orgff0951d">4.0.3. Compute</a></li>
|
||||
<li><a href="#org5b4f3e8">4.0.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -406,8 +406,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a0a1a0" class="outline-2">
|
||||
<h2 id="org6a0a1a0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga253628" class="outline-2">
|
||||
<h2 id="orga253628"><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:
|
||||
@ -679,8 +679,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23fca67" class="outline-3">
|
||||
<h3 id="org23fca67"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdeea999" class="outline-3">
|
||||
<h3 id="orgdeea999"><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> {
|
||||
@ -756,8 +756,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a3903a" class="outline-3">
|
||||
<h3 id="org6a3903a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5e2dd1b" class="outline-3">
|
||||
<h3 id="org5e2dd1b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In the following functions, when an array is passed as an argument
|
||||
@ -777,8 +777,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fbbe1b" class="outline-3">
|
||||
<h3 id="org8fbbe1b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org52d3fb5" class="outline-3">
|
||||
<h3 id="org52d3fb5"><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
|
||||
@ -816,20 +816,20 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75806d6" class="outline-3">
|
||||
<h3 id="org75806d6"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orgdf43b57" class="outline-3">
|
||||
<h3 id="orgdf43b57"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9c7a1e" class="outline-2">
|
||||
<h2 id="orge9c7a1e"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org17e5156" class="outline-2">
|
||||
<h2 id="org17e5156"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4437cb2" class="outline-3">
|
||||
<h3 id="org4437cb2"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-orgb423436" class="outline-3">
|
||||
<h3 id="orgb423436"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgbba40e7" class="outline-3">
|
||||
<h3 id="orgbba40e7"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org287814d" class="outline-3">
|
||||
<h3 id="org287814d"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1061,18 +1061,18 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aaf09f" class="outline-3">
|
||||
<h3 id="org9aaf09f"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
<div id="outline-container-org3383c3e" class="outline-3">
|
||||
<h3 id="org3383c3e"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd3108f7" class="outline-3">
|
||||
<h3 id="orgd3108f7"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
<div id="outline-container-org70ce836" class="outline-3">
|
||||
<h3 id="org70ce836"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
</div>
|
||||
<div id="outline-container-org6ecd647" class="outline-3">
|
||||
<h3 id="org6ecd647"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org284101e" class="outline-3">
|
||||
<h3 id="org284101e"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org68c0c9e" class="outline-4">
|
||||
<h4 id="org68c0c9e"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org42935b8" class="outline-4">
|
||||
<h4 id="org42935b8"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<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>);
|
||||
@ -1081,14 +1081,14 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge567d20" class="outline-4">
|
||||
<h4 id="orge567d20"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-org490fe02" class="outline-4">
|
||||
<h4 id="org490fe02"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9021f37" class="outline-4">
|
||||
<h4 id="org9021f37"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-orgcd65a3f" class="outline-4">
|
||||
<h4 id="orgcd65a3f"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org0f6b92e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc59b531" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc11d036" class="outline-4">
|
||||
<h4 id="orgc11d036"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-orgead2797" class="outline-4">
|
||||
<h4 id="orgead2797"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org230309f" class="outline-4">
|
||||
<h4 id="org230309f"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-org986d410" class="outline-4">
|
||||
<h4 id="org986d410"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div class="outline-text-4" id="text-2-5-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">// <span style="color: #b22222;">j : electrons</span>
|
||||
@ -1261,12 +1261,12 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd751c52" class="outline-3">
|
||||
<h3 id="orgd751c52"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgeb0c624" class="outline-3">
|
||||
<h3 id="orgeb0c624"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
</div>
|
||||
<div id="outline-container-org7ed6b7c" class="outline-4">
|
||||
<h4 id="org7ed6b7c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org4278e18" class="outline-4">
|
||||
<h4 id="org4278e18"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<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_shell_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;">shell_vgl</span>);
|
||||
@ -1275,14 +1275,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95d166e" class="outline-4">
|
||||
<h4 id="org95d166e"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-org5f3a610" class="outline-4">
|
||||
<h4 id="org5f3a610"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cd6121" class="outline-4">
|
||||
<h4 id="org1cd6121"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-org7fe0bef" class="outline-4">
|
||||
<h4 id="org7fe0bef"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="orgc86312a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dfbfa8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0dbbd81" class="outline-4">
|
||||
<h4 id="org0dbbd81"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-org069b1c1" class="outline-4">
|
||||
<h4 id="org069b1c1"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9b50ee" class="outline-2">
|
||||
<h2 id="orgf9b50ee"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org60997de" class="outline-2">
|
||||
<h2 id="org60997de"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -1530,8 +1530,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2168e27" class="outline-3">
|
||||
<h3 id="org2168e27"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org41f9d14" class="outline-3">
|
||||
<h3 id="org41f9d14"><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>
|
||||
@ -1543,7 +1543,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orga880dba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6422adc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ee38d6" class="outline-4">
|
||||
<h4 id="org1ee38d6"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org578bcbd" class="outline-4">
|
||||
<h4 id="org578bcbd"><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>
|
||||
@ -1615,8 +1615,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb8a6ad" class="outline-4">
|
||||
<h4 id="orgdb8a6ad"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-orge213e39" class="outline-4">
|
||||
<h4 id="orge213e39"><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> (
|
||||
@ -1631,8 +1631,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb976e8c" class="outline-4">
|
||||
<h4 id="orgb976e8c"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6c6a23a" class="outline-4">
|
||||
<h4 id="org6c6a23a"><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>
|
||||
@ -1683,15 +1683,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69974a8" class="outline-4">
|
||||
<h4 id="org69974a8"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org287ce95" class="outline-4">
|
||||
<h4 id="org287ce95"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org75e86e8" class="outline-4">
|
||||
<h4 id="org75e86e8"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org7bddb2e" class="outline-4">
|
||||
<h4 id="org7bddb2e"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org760fc74" class="outline-4">
|
||||
<h4 id="org760fc74"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-org5ca5830" class="outline-4">
|
||||
<h4 id="org5ca5830"><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)
|
||||
@ -1742,8 +1742,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad4661b" class="outline-3">
|
||||
<h3 id="orgad4661b"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org8dbae55" class="outline-3">
|
||||
<h3 id="org8dbae55"><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 \(\mathbf{R}_i\)
|
||||
@ -1788,7 +1788,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgdabe1ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3ed9ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1867,8 +1867,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32ca0a0" class="outline-4">
|
||||
<h4 id="org32ca0a0"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org45ca514" class="outline-4">
|
||||
<h4 id="org45ca514"><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>
|
||||
@ -1893,8 +1893,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54c97d7" class="outline-4">
|
||||
<h4 id="org54c97d7"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orgad2be91" class="outline-4">
|
||||
<h4 id="orgad2be91"><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> (
|
||||
@ -1912,8 +1912,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27f1e05" class="outline-4">
|
||||
<h4 id="org27f1e05"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-orgc33ae77" class="outline-4">
|
||||
<h4 id="orgc33ae77"><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>
|
||||
@ -2047,16 +2047,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc061fe" class="outline-4">
|
||||
<h4 id="orgdc061fe"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org7c47fdc" class="outline-4">
|
||||
<h4 id="org7c47fdc"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9005c6" class="outline-4">
|
||||
<h4 id="orgf9005c6"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgfd39d79" class="outline-4">
|
||||
<h4 id="orgfd39d79"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87ecd3f" class="outline-4">
|
||||
<h4 id="org87ecd3f"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org7684106" class="outline-4">
|
||||
<h4 id="org7684106"><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)
|
||||
@ -2161,12 +2161,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ca5835" class="outline-2">
|
||||
<h2 id="org0ca5835"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6462855" class="outline-2">
|
||||
<h2 id="org6462855"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgea2f2d5" class="outline-4">
|
||||
<h4 id="orgea2f2d5"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-orgeb6876b" class="outline-4">
|
||||
<h4 id="orgeb6876b"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-4-0-1">
|
||||
<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_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;">ao_vgl</span>);
|
||||
@ -2175,14 +2175,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65e71ab" class="outline-4">
|
||||
<h4 id="org65e71ab"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-orge2c28ce" class="outline-4">
|
||||
<h4 id="orge2c28ce"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48f654a" class="outline-4">
|
||||
<h4 id="org48f654a"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-orgff0951d" class="outline-4">
|
||||
<h4 id="orgff0951d"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="org07b4eb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga124a28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2447,14 +2447,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd33b9cf" class="outline-4">
|
||||
<h4 id="orgd33b9cf"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-org5b4f3e8" class="outline-4">
|
||||
<h4 id="org5b4f3e8"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS 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="#orgfeac7d5">1. Matrix operations</a>
|
||||
<li><a href="#orgf17cc26">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org173d272">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#org8cabcf2">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf41d394">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org23f63e4">1.1.2. C header</a></li>
|
||||
<li><a href="#org7e02848">1.1.3. Source</a></li>
|
||||
<li><a href="#orga2bef8f">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org0021447">1.1.2. C header</a></li>
|
||||
<li><a href="#orgf4a482c">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,19 +348,19 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfeac7d5" class="outline-2">
|
||||
<h2 id="orgfeac7d5"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgf17cc26" class="outline-2">
|
||||
<h2 id="orgf17cc26"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org173d272" class="outline-3">
|
||||
<h3 id="org173d272"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org8cabcf2" class="outline-3">
|
||||
<h3 id="org8cabcf2"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Matrix multiply l\(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\) using Fortran <code>matmul</code> function.
|
||||
TODO: Add description about the external library dependence.
|
||||
</p>
|
||||
|
||||
<table id="org1e4993b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge55c124" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -474,8 +474,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf41d394" class="outline-4">
|
||||
<h4 id="orgf41d394"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga2bef8f" class="outline-4">
|
||||
<h4 id="orga2bef8f"><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>
|
||||
@ -492,8 +492,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23f63e4" class="outline-4">
|
||||
<h4 id="org23f63e4"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0021447" class="outline-4">
|
||||
<h4 id="org0021447"><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_dgemm</span> (
|
||||
@ -517,8 +517,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7e02848" class="outline-4">
|
||||
<h4 id="org7e02848"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf4a482c" class="outline-4">
|
||||
<h4 id="orgf4a482c"><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_dgemm_f</span><span style="color: #000000; background-color: #ffffff;">(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -617,7 +617,7 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org73a5f9e">1. Context handling</a>
|
||||
<li><a href="#org8b916a7">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org8b7ae1d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc5131ba">1.2. Creation</a></li>
|
||||
<li><a href="#orgc8b31b5">1.3. Locking</a></li>
|
||||
<li><a href="#orga2b11a5">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgfc9a858">1.5. Destroy</a></li>
|
||||
<li><a href="#org2dc740d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc78497a">1.2. Creation</a></li>
|
||||
<li><a href="#orgb9e2d77">1.3. Locking</a></li>
|
||||
<li><a href="#orge33d504">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgdbe1501">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73a5f9e" class="outline-2">
|
||||
<h2 id="org73a5f9e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org8b916a7" class="outline-2">
|
||||
<h2 id="org8b916a7"><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="org731da29"><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="org34de98f"><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-org8b7ae1d" class="outline-3">
|
||||
<h3 id="org8b7ae1d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2dc740d" class="outline-3">
|
||||
<h3 id="org2dc740d"><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="#orgc5131ba">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgfc9a858">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orga2b11a5">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgc78497a">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgdbe1501">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orge33d504">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-orgc5131ba" class="outline-3">
|
||||
<h3 id="orgc5131ba"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgc78497a" class="outline-3">
|
||||
<h3 id="orgc78497a"><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-orgc8b31b5" class="outline-3">
|
||||
<h3 id="orgc8b31b5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgb9e2d77" class="outline-3">
|
||||
<h3 id="orgb9e2d77"><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-orga2b11a5" class="outline-3">
|
||||
<h3 id="orga2b11a5"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orge33d504" class="outline-3">
|
||||
<h3 id="orge33d504"><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-orgfc9a858" class="outline-3">
|
||||
<h3 id="orgfc9a858"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgdbe1501" class="outline-3">
|
||||
<h3 id="orgdbe1501"><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: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,50 +333,50 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7fe888d">1. Squared distance</a>
|
||||
<li><a href="#org068b5c9">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org71cdea6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orge8ff51a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgffa589d">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd95d925">1.1.2. C header</a></li>
|
||||
<li><a href="#org6306260">1.1.3. Source</a></li>
|
||||
<li><a href="#orgd667e48">1.1.4. Performance</a></li>
|
||||
<li><a href="#orgaedf3d5">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf454a51">1.1.2. C header</a></li>
|
||||
<li><a href="#org00a1a72">1.1.3. Source</a></li>
|
||||
<li><a href="#org7bc4a82">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e8356e">2. Distance</a>
|
||||
<li><a href="#orge4cd0da">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga375205">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orge69a1c3">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc0cda02">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org99e4a66">2.1.2. C header</a></li>
|
||||
<li><a href="#org9607da6">2.1.3. Source</a></li>
|
||||
<li><a href="#orgfa1d64e">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd50d7f4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd3582d5">2.1.2. C header</a></li>
|
||||
<li><a href="#org6b37741">2.1.3. Source</a></li>
|
||||
<li><a href="#org675dba1">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org993151f">3. Rescaled Distance</a>
|
||||
<li><a href="#org6d131b4">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org453532f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgf516262">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdbdac40">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8e80581">3.1.2. C header</a></li>
|
||||
<li><a href="#orgbbd4efb">3.1.3. Source</a></li>
|
||||
<li><a href="#org38ddf43">3.1.4. Performance</a></li>
|
||||
<li><a href="#org54be831">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc178d42">3.1.2. C header</a></li>
|
||||
<li><a href="#org83b84e9">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd8847a2">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org63e3605">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org593d19a">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org154223e">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#org066abec">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf748166">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org7664788">4.1.2. C header</a></li>
|
||||
<li><a href="#org35c34f0">4.1.3. Source</a></li>
|
||||
<li><a href="#org4829f70">4.1.4. Performance</a></li>
|
||||
<li><a href="#org8525442">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org4360558">4.1.2. C header</a></li>
|
||||
<li><a href="#org49675a8">4.1.3. Source</a></li>
|
||||
<li><a href="#org1889be0">4.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -385,12 +385,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fe888d" class="outline-2">
|
||||
<h2 id="org7fe888d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org068b5c9" class="outline-2">
|
||||
<h2 id="org068b5c9"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org71cdea6" class="outline-3">
|
||||
<h3 id="org71cdea6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orge8ff51a" class="outline-3">
|
||||
<h3 id="orge8ff51a"><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
|
||||
@ -403,7 +403,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org0b4b4f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd868b2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -496,8 +496,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffa589d" class="outline-4">
|
||||
<h4 id="orgffa589d"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgaedf3d5" class="outline-4">
|
||||
<h4 id="orgaedf3d5"><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>
|
||||
@ -515,8 +515,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd95d925" class="outline-4">
|
||||
<h4 id="orgd95d925"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf454a51" class="outline-4">
|
||||
<h4 id="orgf454a51"><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_sq</span> (
|
||||
@ -536,8 +536,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6306260" class="outline-4">
|
||||
<h4 id="org6306260"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org00a1a72" class="outline-4">
|
||||
<h4 id="org00a1a72"><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>
|
||||
@ -672,8 +672,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd667e48" class="outline-4">
|
||||
<h4 id="orgd667e48"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7bc4a82" class="outline-4">
|
||||
<h4 id="org7bc4a82"><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
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7e8356e" class="outline-2">
|
||||
<h2 id="org7e8356e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge4cd0da" class="outline-2">
|
||||
<h2 id="orge4cd0da"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga375205" class="outline-3">
|
||||
<h3 id="orga375205"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orge69a1c3" class="outline-3">
|
||||
<h3 id="orge69a1c3"><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
|
||||
@ -706,7 +706,7 @@ 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="org4cd6a12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfac7b83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -799,8 +799,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc0cda02" class="outline-4">
|
||||
<h4 id="orgc0cda02"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd50d7f4" class="outline-4">
|
||||
<h4 id="orgd50d7f4"><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>
|
||||
@ -818,8 +818,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99e4a66" class="outline-4">
|
||||
<h4 id="org99e4a66"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd3582d5" class="outline-4">
|
||||
<h4 id="orgd3582d5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -839,8 +839,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9607da6" class="outline-4">
|
||||
<h4 id="org9607da6"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6b37741" class="outline-4">
|
||||
<h4 id="org6b37741"><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>
|
||||
@ -1007,8 +1007,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa1d64e" class="outline-4">
|
||||
<h4 id="orgfa1d64e"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org675dba1" class="outline-4">
|
||||
<h4 id="org675dba1"><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.
|
||||
@ -1018,12 +1018,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org993151f" class="outline-2">
|
||||
<h2 id="org993151f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org6d131b4" class="outline-2">
|
||||
<h2 id="org6d131b4"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org453532f" class="outline-3">
|
||||
<h3 id="org453532f"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgf516262" class="outline-3">
|
||||
<h3 id="orgf516262"><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
|
||||
@ -1041,7 +1041,7 @@ 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="orgfb3052c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga719863" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1141,8 +1141,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbdac40" class="outline-4">
|
||||
<h4 id="orgdbdac40"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org54be831" class="outline-4">
|
||||
<h4 id="org54be831"><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>
|
||||
@ -1160,8 +1160,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e80581" class="outline-4">
|
||||
<h4 id="org8e80581"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc178d42" class="outline-4">
|
||||
<h4 id="orgc178d42"><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> (
|
||||
@ -1182,8 +1182,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbbd4efb" class="outline-4">
|
||||
<h4 id="orgbbd4efb"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org83b84e9" class="outline-4">
|
||||
<h4 id="org83b84e9"><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>
|
||||
@ -1353,8 +1353,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38ddf43" class="outline-4">
|
||||
<h4 id="org38ddf43"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd8847a2" class="outline-4">
|
||||
<h4 id="orgd8847a2"><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.
|
||||
@ -1363,12 +1363,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org63e3605" class="outline-2">
|
||||
<h2 id="org63e3605"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org593d19a" class="outline-2">
|
||||
<h2 id="org593d19a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org154223e" class="outline-3">
|
||||
<h3 id="org154223e"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org066abec" class="outline-3">
|
||||
<h3 id="org066abec"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1435,7 +1435,7 @@ 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="org8b7850b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c89321" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1535,8 +1535,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf748166" class="outline-4">
|
||||
<h4 id="orgf748166"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8525442" class="outline-4">
|
||||
<h4 id="org8525442"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1554,8 +1554,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7664788" class="outline-4">
|
||||
<h4 id="org7664788"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4360558" class="outline-4">
|
||||
<h4 id="org4360558"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<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_deriv_e</span> (
|
||||
@ -1576,8 +1576,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35c34f0" class="outline-4">
|
||||
<h4 id="org35c34f0"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-org49675a8" class="outline-4">
|
||||
<h4 id="org49675a8"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1768,8 +1768,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4829f70" class="outline-4">
|
||||
<h4 id="org4829f70"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1889be0" class="outline-4">
|
||||
<h4 id="org1889be0"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1781,7 +1781,7 @@ 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: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,63 +333,63 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8fd5049">1. Context</a>
|
||||
<li><a href="#orgdece047">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7d7e956">1.1. Data structure</a></li>
|
||||
<li><a href="#org415a739">1.2. Access functions</a>
|
||||
<li><a href="#org10e9045">1.1. Data structure</a></li>
|
||||
<li><a href="#org547d52e">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd503e80">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgdf5ad66">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org9025abe">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgefa7242">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org9949944">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc3d48aa">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org0ff5cfd">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org1073e0c">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc371ed1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org90638b1">1.4. Test</a></li>
|
||||
<li><a href="#org68d9b8d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org86f2155">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f7ee75">2. Computation</a>
|
||||
<li><a href="#orgcc40a1d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org354c9ca">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orga183310">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5084b39">2.1.1. Get</a></li>
|
||||
<li><a href="#org1675192">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5bb2fa7">2.1.3. Test</a></li>
|
||||
<li><a href="#org8f8af3d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb21fc0d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org62057a6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b3596f">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org88da348">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3a016e8">2.2.1. Get</a></li>
|
||||
<li><a href="#org83d8cd7">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga5aad36">2.2.3. Test</a></li>
|
||||
<li><a href="#org0eccc95">2.2.1. Get</a></li>
|
||||
<li><a href="#org269bfde">2.2.2. Compute</a></li>
|
||||
<li><a href="#org004e9ae">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6b0ab8c">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orge211d67">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org355b314">2.3.1. Get</a></li>
|
||||
<li><a href="#org552b913">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc5a98ae">2.3.3. Test</a></li>
|
||||
<li><a href="#orgcb19bb6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgde5ae0b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org619e27e">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org782475d">2.4. Electron-nucleus distances</a>
|
||||
<li><a href="#orgf4f2052">2.4. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2a5efb6">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd4ec408">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgbc17c77">2.4.3. Test</a></li>
|
||||
<li><a href="#org3e75e60">2.4.1. Get</a></li>
|
||||
<li><a href="#orga2fd206">2.4.2. Compute</a></li>
|
||||
<li><a href="#org8730901">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga24cbd6">2.5. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgba6b66a">2.5. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9d7fb7d">2.5.1. Get</a></li>
|
||||
<li><a href="#org8ba8541">2.5.2. Compute</a></li>
|
||||
<li><a href="#org0fbf6bb">2.5.3. Test</a></li>
|
||||
<li><a href="#org6635f71">2.5.1. Get</a></li>
|
||||
<li><a href="#org0811ad0">2.5.2. Compute</a></li>
|
||||
<li><a href="#org302a650">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5737bbd">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgdbef4b3">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3db095">2.6.1. Get</a></li>
|
||||
<li><a href="#orgc8ffbba">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgee830c8">2.6.3. Test</a></li>
|
||||
<li><a href="#org072217a">2.6.1. Get</a></li>
|
||||
<li><a href="#orgd1adad4">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgae88a02">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -398,8 +398,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fd5049" class="outline-2">
|
||||
<h2 id="org8fd5049"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdece047" class="outline-2">
|
||||
<h2 id="orgdece047"><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:
|
||||
@ -557,8 +557,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d7e956" class="outline-3">
|
||||
<h3 id="org7d7e956"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org10e9045" class="outline-3">
|
||||
<h3 id="org10e9045"><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> {
|
||||
@ -633,8 +633,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org415a739" class="outline-3">
|
||||
<h3 id="org415a739"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org547d52e" class="outline-3">
|
||||
<h3 id="org547d52e"><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
|
||||
@ -646,12 +646,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd503e80" class="outline-4">
|
||||
<h4 id="orgd503e80"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org9949944" class="outline-4">
|
||||
<h4 id="org9949944"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf5ad66" class="outline-4">
|
||||
<h4 id="orgdf5ad66"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc3d48aa" class="outline-4">
|
||||
<h4 id="orgc3d48aa"><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
|
||||
@ -660,12 +660,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9025abe" class="outline-4">
|
||||
<h4 id="org9025abe"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org0ff5cfd" class="outline-4">
|
||||
<h4 id="org0ff5cfd"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefa7242" class="outline-4">
|
||||
<h4 id="orgefa7242"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org1073e0c" class="outline-4">
|
||||
<h4 id="org1073e0c"><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
|
||||
@ -709,8 +709,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgc371ed1" class="outline-3">
|
||||
<h3 id="orgc371ed1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org68d9b8d" class="outline-3">
|
||||
<h3 id="org68d9b8d"><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
|
||||
@ -797,8 +797,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90638b1" class="outline-3">
|
||||
<h3 id="org90638b1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org86f2155" class="outline-3">
|
||||
<h3 id="org86f2155"><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>*/
|
||||
@ -904,8 +904,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f7ee75" class="outline-2">
|
||||
<h2 id="org6f7ee75"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcc40a1d" class="outline-2">
|
||||
<h2 id="orgcc40a1d"><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
|
||||
@ -918,12 +918,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org354c9ca" class="outline-3">
|
||||
<h3 id="org354c9ca"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orga183310" class="outline-3">
|
||||
<h3 id="orga183310"><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-org5084b39" class="outline-4">
|
||||
<h4 id="org5084b39"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8f8af3d" class="outline-4">
|
||||
<h4 id="org8f8af3d"><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>);
|
||||
@ -932,10 +932,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1675192" class="outline-4">
|
||||
<h4 id="org1675192"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb21fc0d" class="outline-4">
|
||||
<h4 id="orgb21fc0d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org728e865" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f8bb3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1031,8 +1031,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5bb2fa7" class="outline-4">
|
||||
<h4 id="org5bb2fa7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org62057a6" class="outline-4">
|
||||
<h4 id="org62057a6"><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>));
|
||||
@ -1066,8 +1066,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b3596f" class="outline-3">
|
||||
<h3 id="org2b3596f"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org88da348" class="outline-3">
|
||||
<h3 id="org88da348"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1085,8 +1085,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a016e8" class="outline-4">
|
||||
<h4 id="org3a016e8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0eccc95" class="outline-4">
|
||||
<h4 id="org0eccc95"><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>);
|
||||
@ -1095,10 +1095,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83d8cd7" class="outline-4">
|
||||
<h4 id="org83d8cd7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org269bfde" class="outline-4">
|
||||
<h4 id="org269bfde"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3e9dedb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6693142" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1203,8 +1203,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5aad36" class="outline-4">
|
||||
<h4 id="orga5aad36"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org004e9ae" class="outline-4">
|
||||
<h4 id="org004e9ae"><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>));
|
||||
@ -1238,8 +1238,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b0ab8c" class="outline-3">
|
||||
<h3 id="org6b0ab8c"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orge211d67" class="outline-3">
|
||||
<h3 id="orge211d67"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1251,8 +1251,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org355b314" class="outline-4">
|
||||
<h4 id="org355b314"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgcb19bb6" class="outline-4">
|
||||
<h4 id="orgcb19bb6"><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_ee_distance_rescaled_deriv_e</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_deriv_e</span>);
|
||||
@ -1261,10 +1261,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org552b913" class="outline-4">
|
||||
<h4 id="org552b913"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgde5ae0b" class="outline-4">
|
||||
<h4 id="orgde5ae0b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org68c5552" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d8fbd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1369,8 +1369,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5a98ae" class="outline-4">
|
||||
<h4 id="orgc5a98ae"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org619e27e" class="outline-4">
|
||||
<h4 id="org619e27e"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1405,12 +1405,12 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org782475d" class="outline-3">
|
||||
<h3 id="org782475d"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgf4f2052" class="outline-3">
|
||||
<h3 id="orgf4f2052"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org2a5efb6" class="outline-4">
|
||||
<h4 id="org2a5efb6"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org3e75e60" class="outline-4">
|
||||
<h4 id="org3e75e60"><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</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>);
|
||||
@ -1419,10 +1419,10 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4ec408" class="outline-4">
|
||||
<h4 id="orgd4ec408"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga2fd206" class="outline-4">
|
||||
<h4 id="orga2fd206"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org5f5e23c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74d021a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1539,8 +1539,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc17c77" class="outline-4">
|
||||
<h4 id="orgbc17c77"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org8730901" class="outline-4">
|
||||
<h4 id="org8730901"><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">
|
||||
@ -1588,8 +1588,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga24cbd6" class="outline-3">
|
||||
<h3 id="orga24cbd6"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgba6b66a" class="outline-3">
|
||||
<h3 id="orgba6b66a"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1607,8 +1607,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d7fb7d" class="outline-4">
|
||||
<h4 id="org9d7fb7d"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org6635f71" class="outline-4">
|
||||
<h4 id="org6635f71"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<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>);
|
||||
@ -1617,10 +1617,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ba8541" class="outline-4">
|
||||
<h4 id="org8ba8541"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org0811ad0" class="outline-4">
|
||||
<h4 id="org0811ad0"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org7ac5b1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53c9318" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1752,8 +1752,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fbf6bb" class="outline-4">
|
||||
<h4 id="org0fbf6bb"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org302a650" class="outline-4">
|
||||
<h4 id="org302a650"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1801,8 +1801,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5737bbd" class="outline-3">
|
||||
<h3 id="org5737bbd"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orgdbef4b3" class="outline-3">
|
||||
<h3 id="orgdbef4b3"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1814,8 +1814,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3db095" class="outline-4">
|
||||
<h4 id="orgd3db095"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org072217a" class="outline-4">
|
||||
<h4 id="org072217a"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<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_deriv_e</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_deriv_e</span>);
|
||||
@ -1824,10 +1824,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8ffbba" class="outline-4">
|
||||
<h4 id="orgc8ffbba"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd1adad4" class="outline-4">
|
||||
<h4 id="orgd1adad4"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orga7ab634" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3104b54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1960,8 +1960,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee830c8" class="outline-4">
|
||||
<h4 id="orgee830c8"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgae88a02" class="outline-4">
|
||||
<h4 id="orgae88a02"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2016,7 +2016,7 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org38d61a4">1. Decoding errors</a></li>
|
||||
<li><a href="#org34c59c5">2. Data structure in context</a></li>
|
||||
<li><a href="#org14b0852">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd97a8f3">4. Get the error</a></li>
|
||||
<li><a href="#orgb31d4d8">5. Failing</a></li>
|
||||
<li><a href="#org1cc6400">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc30025a">2. Data structure in context</a></li>
|
||||
<li><a href="#org859ece3">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgc2d2f82">4. Get the error</a></li>
|
||||
<li><a href="#org166ad15">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38d61a4" class="outline-2">
|
||||
<h2 id="org38d61a4"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org1cc6400" class="outline-2">
|
||||
<h2 id="org1cc6400"><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-org34c59c5" class="outline-2">
|
||||
<h2 id="org34c59c5"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgc30025a" class="outline-2">
|
||||
<h2 id="orgc30025a"><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-org14b0852" class="outline-2">
|
||||
<h2 id="org14b0852"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org859ece3" class="outline-2">
|
||||
<h2 id="org859ece3"><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-orgd97a8f3" class="outline-2">
|
||||
<h2 id="orgd97a8f3"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgc2d2f82" class="outline-2">
|
||||
<h2 id="orgc2d2f82"><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
|
||||
@ -551,8 +551,19 @@ function name and message is mandatory.
|
||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>); /* <span style="color: #b22222;">Impossible because the context is valid. </span>*/
|
||||
|
||||
/* <span style="color: #b22222;">Turn off annoying GCC warning </span>*/
|
||||
<span style="color: #483d8b;">#ifdef</span> __GNUC__
|
||||
<span style="color: #483d8b;">#pragma</span> GCC diagnostic push
|
||||
<span style="color: #483d8b;">#pragma</span> GCC diagnostic ignored <span style="color: #8b2252;">"-Wstringop-truncation"</span>
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
|
||||
strncpy(function_name, ctx->error.function, QMCKL_MAX_FUN_LEN-1);
|
||||
strncpy(message , ctx->error.message , QMCKL_MAX_MSG_LEN-1);
|
||||
|
||||
<span style="color: #483d8b;">#ifdef</span> __GNUC__
|
||||
<span style="color: #483d8b;">#pragma</span> GCC diagnostic pop
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
|
||||
(*exit_code) = ctx->error.exit_code;
|
||||
}
|
||||
qmckl_unlock(context);
|
||||
@ -564,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb31d4d8" class="outline-2">
|
||||
<h2 id="orgb31d4d8"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org166ad15" class="outline-2">
|
||||
<h2 id="org166ad15"><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 +639,7 @@ 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: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,100 +333,100 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org730f41f">1. Context</a>
|
||||
<li><a href="#org156cc38">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgff4c3fc">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbf30dd9">1.2. Access functions</a></li>
|
||||
<li><a href="#org52073aa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc010b06">1.4. Test</a></li>
|
||||
<li><a href="#org83ab267">1.1. Data structure</a></li>
|
||||
<li><a href="#org30c009b">1.2. Access functions</a></li>
|
||||
<li><a href="#org82c40ed">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org92e5690">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6acf982">2. Computation</a>
|
||||
<li><a href="#orgfa36b5b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org17c55e4">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org089836f">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org666c686">2.1.1. Get</a></li>
|
||||
<li><a href="#orge047c4d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4cfa742">2.1.3. Test</a></li>
|
||||
<li><a href="#org8a10baa">2.1.1. Get</a></li>
|
||||
<li><a href="#org4357cf9">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgff43307">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf59d5b5">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgf938925">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4a45e0e">2.2.1. Get</a></li>
|
||||
<li><a href="#org21e5c02">2.2.2. Compute</a></li>
|
||||
<li><a href="#org74817d5">2.2.3. Test</a></li>
|
||||
<li><a href="#org29f64ff">2.2.1. Get</a></li>
|
||||
<li><a href="#org5469b8d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org23c18d7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge05fa07">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org6fa99f2">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgaff3784">2.3.1. Get</a></li>
|
||||
<li><a href="#orge089c9f">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga777360">2.3.3. Test</a></li>
|
||||
<li><a href="#org81ba3c2">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcc86090">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgaa52159">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b275c4">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org772fcfd">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4464a29">2.4.1. Get</a></li>
|
||||
<li><a href="#org2e20f70">2.4.2. Compute</a></li>
|
||||
<li><a href="#org5dc0275">2.4.3. Test</a></li>
|
||||
<li><a href="#org60cc5a1">2.4.1. Get</a></li>
|
||||
<li><a href="#org0dc4053">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9947989">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge99ffc8">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgedd5ac9">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org979c9a7">2.5.1. Get</a></li>
|
||||
<li><a href="#org102009d">2.5.2. Compute</a></li>
|
||||
<li><a href="#org212dbae">2.5.3. Test</a></li>
|
||||
<li><a href="#orgc997e93">2.5.1. Get</a></li>
|
||||
<li><a href="#org0a65feb">2.5.2. Compute</a></li>
|
||||
<li><a href="#org09a053e">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34b0f94">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orga763110">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb2c90e">2.6.1. Get</a></li>
|
||||
<li><a href="#orgcae7d9e">2.6.2. Compute</a></li>
|
||||
<li><a href="#org93feffa">2.6.3. Test</a></li>
|
||||
<li><a href="#org85aaa20">2.6.1. Get</a></li>
|
||||
<li><a href="#orged0bbc3">2.6.2. Compute</a></li>
|
||||
<li><a href="#org751cac1">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabf2946">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgc3184be">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org1717e54">2.7.1. Get</a></li>
|
||||
<li><a href="#orga53301a">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgdf071a7">2.7.3. Test</a></li>
|
||||
<li><a href="#org8208008">2.7.1. Get</a></li>
|
||||
<li><a href="#orgf998aa8">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgb95604d">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb542a65">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgdc37bf7">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org15f6188">2.8.1. Get</a></li>
|
||||
<li><a href="#org419d8ff">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgae2b715">2.8.3. Test</a></li>
|
||||
<li><a href="#org9788ce4">2.8.1. Get</a></li>
|
||||
<li><a href="#orge458391">2.8.2. Compute</a></li>
|
||||
<li><a href="#org365638f">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d9775d">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgb0057e1">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org5327bd9">2.9.1. Get</a></li>
|
||||
<li><a href="#orgb2b80e6">2.9.2. Compute</a></li>
|
||||
<li><a href="#org4b05721">2.9.3. Test</a></li>
|
||||
<li><a href="#orgb790f38">2.9.1. Get</a></li>
|
||||
<li><a href="#org8678b7d">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgc0277aa">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4c86b9">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgd6487b5">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9069af2">2.10.1. Get</a></li>
|
||||
<li><a href="#org4388bd6">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orge5218f3">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgf2b64f0">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org5b0bd41">2.10.5. Test</a></li>
|
||||
<li><a href="#org81897f9">2.10.1. Get</a></li>
|
||||
<li><a href="#org3809349">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org1ca8996">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgedca696">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org2104ded">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a049fb">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org1cf09a9">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7b28b8">2.11.1. Get</a></li>
|
||||
<li><a href="#org00e8055">2.11.2. Compute</a></li>
|
||||
<li><a href="#orga20d793">2.11.3. Test</a></li>
|
||||
<li><a href="#orgab5abf2">2.11.1. Get</a></li>
|
||||
<li><a href="#org6f149f0">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgfe23ecc">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43e436c">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org2989163">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgb27dba2">2.12.1. Get</a></li>
|
||||
<li><a href="#org1ce9c49">2.12.2. Compute</a></li>
|
||||
<li><a href="#org45e7f6f">2.12.3. Test</a></li>
|
||||
<li><a href="#org5423b8b">2.12.1. Get</a></li>
|
||||
<li><a href="#org2ef2352">2.12.2. Compute</a></li>
|
||||
<li><a href="#orgdd57739">2.12.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org730f41f" class="outline-2">
|
||||
<h2 id="org730f41f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org156cc38" class="outline-2">
|
||||
<h2 id="org156cc38"><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:
|
||||
</p>
|
||||
|
||||
<table id="org948670b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8091e92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -734,7 +734,7 @@ For H2O we have the following data:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org2cc251f"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="orgcb8b358"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
@ -884,8 +884,8 @@ For H2O we have the following data:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff4c3fc" class="outline-3">
|
||||
<h3 id="orgff4c3fc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org83ab267" class="outline-3">
|
||||
<h3 id="org83ab267"><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_jastrow_struct</span>{
|
||||
@ -972,8 +972,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf30dd9" class="outline-3">
|
||||
<h3 id="orgbf30dd9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org30c009b" class="outline-3">
|
||||
<h3 id="org30c009b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -993,8 +993,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52073aa" class="outline-3">
|
||||
<h3 id="org52073aa"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org82c40ed" class="outline-3">
|
||||
<h3 id="org82c40ed"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -1020,8 +1020,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc010b06" class="outline-3">
|
||||
<h3 id="orgc010b06"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org92e5690" class="outline-3">
|
||||
<h3 id="org92e5690"><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>*/
|
||||
@ -1196,8 +1196,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6acf982" class="outline-2">
|
||||
<h2 id="org6acf982"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfa36b5b" class="outline-2">
|
||||
<h2 id="orgfa36b5b"><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
|
||||
@ -1210,8 +1210,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17c55e4" class="outline-3">
|
||||
<h3 id="org17c55e4"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org089836f" class="outline-3">
|
||||
<h3 id="org089836f"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1226,8 +1226,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org666c686" class="outline-4">
|
||||
<h4 id="org666c686"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8a10baa" class="outline-4">
|
||||
<h4 id="org8a10baa"><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_jastrow_asymp_jasb</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;">asymp_jasb</span>);
|
||||
@ -1236,10 +1236,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge047c4d" class="outline-4">
|
||||
<h4 id="orge047c4d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4357cf9" class="outline-4">
|
||||
<h4 id="org4357cf9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1386658" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc885399" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1344,8 +1344,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4cfa742" class="outline-4">
|
||||
<h4 id="org4cfa742"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgff43307" class="outline-4">
|
||||
<h4 id="orgff43307"><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>));
|
||||
@ -1397,8 +1397,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf59d5b5" class="outline-3">
|
||||
<h3 id="orgf59d5b5"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgf938925" class="outline-3">
|
||||
<h3 id="orgf938925"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1413,8 +1413,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4a45e0e" class="outline-4">
|
||||
<h4 id="org4a45e0e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org29f64ff" class="outline-4">
|
||||
<h4 id="org29f64ff"><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_jastrow_factor_ee</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;">factor_ee</span>);
|
||||
@ -1423,10 +1423,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21e5c02" class="outline-4">
|
||||
<h4 id="org21e5c02"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5469b8d" class="outline-4">
|
||||
<h4 id="org5469b8d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org392def7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org522aafa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1593,8 +1593,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org74817d5" class="outline-4">
|
||||
<h4 id="org74817d5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org23c18d7" class="outline-4">
|
||||
<h4 id="org23c18d7"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1612,8 +1612,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge05fa07" class="outline-3">
|
||||
<h3 id="orge05fa07"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org6fa99f2" class="outline-3">
|
||||
<h3 id="org6fa99f2"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1628,8 +1628,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaff3784" class="outline-4">
|
||||
<h4 id="orgaff3784"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org81ba3c2" class="outline-4">
|
||||
<h4 id="org81ba3c2"><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_jastrow_factor_ee_deriv_e</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;">factor_ee_deriv_e</span>);
|
||||
@ -1638,10 +1638,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge089c9f" class="outline-4">
|
||||
<h4 id="orge089c9f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcc86090" class="outline-4">
|
||||
<h4 id="orgcc86090"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7c13900" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebf50cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga777360" class="outline-4">
|
||||
<h4 id="orga777360"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgaa52159" class="outline-4">
|
||||
<h4 id="orgaa52159"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1871,8 +1871,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b275c4" class="outline-3">
|
||||
<h3 id="org3b275c4"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org772fcfd" class="outline-3">
|
||||
<h3 id="org772fcfd"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1887,8 +1887,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4464a29" class="outline-4">
|
||||
<h4 id="org4464a29"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org60cc5a1" class="outline-4">
|
||||
<h4 id="org60cc5a1"><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_jastrow_factor_en</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;">factor_en</span>);
|
||||
@ -1897,10 +1897,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e20f70" class="outline-4">
|
||||
<h4 id="org2e20f70"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org0dc4053" class="outline-4">
|
||||
<h4 id="org0dc4053"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgf424512" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc046fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2074,8 +2074,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5dc0275" class="outline-4">
|
||||
<h4 id="org5dc0275"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org9947989" class="outline-4">
|
||||
<h4 id="org9947989"><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">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2093,8 +2093,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge99ffc8" class="outline-3">
|
||||
<h3 id="orge99ffc8"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgedd5ac9" class="outline-3">
|
||||
<h3 id="orgedd5ac9"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2107,8 +2107,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org979c9a7" class="outline-4">
|
||||
<h4 id="org979c9a7"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgc997e93" class="outline-4">
|
||||
<h4 id="orgc997e93"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en_deriv_e</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;">factor_en_deriv_e</span>);
|
||||
@ -2117,10 +2117,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org102009d" class="outline-4">
|
||||
<h4 id="org102009d"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org0a65feb" class="outline-4">
|
||||
<h4 id="org0a65feb"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgb8facc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc392272" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org212dbae" class="outline-4">
|
||||
<h4 id="org212dbae"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org09a053e" class="outline-4">
|
||||
<h4 id="org09a053e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2356,8 +2356,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34b0f94" class="outline-3">
|
||||
<h3 id="org34b0f94"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orga763110" class="outline-3">
|
||||
<h3 id="orga763110"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2375,8 +2375,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb2c90e" class="outline-4">
|
||||
<h4 id="orgfb2c90e"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org85aaa20" class="outline-4">
|
||||
<h4 id="org85aaa20"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e</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>);
|
||||
@ -2385,10 +2385,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcae7d9e" class="outline-4">
|
||||
<h4 id="orgcae7d9e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orged0bbc3" class="outline-4">
|
||||
<h4 id="orged0bbc3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgedf1c99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb88cb81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2554,8 +2554,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93feffa" class="outline-4">
|
||||
<h4 id="org93feffa"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org751cac1" class="outline-4">
|
||||
<h4 id="org751cac1"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<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>));
|
||||
@ -2578,8 +2578,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabf2946" class="outline-3">
|
||||
<h3 id="orgabf2946"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgc3184be" class="outline-3">
|
||||
<h3 id="orgc3184be"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2594,8 +2594,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1717e54" class="outline-4">
|
||||
<h4 id="org1717e54"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org8208008" class="outline-4">
|
||||
<h4 id="org8208008"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e_deriv_e</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>);
|
||||
@ -2604,10 +2604,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga53301a" class="outline-4">
|
||||
<h4 id="orga53301a"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf998aa8" class="outline-4">
|
||||
<h4 id="orgf998aa8"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org3a0ad2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org864f0fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdf071a7" class="outline-4">
|
||||
<h4 id="orgdf071a7"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgb95604d" class="outline-4">
|
||||
<h4 id="orgb95604d"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2807,8 +2807,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb542a65" class="outline-3">
|
||||
<h3 id="orgb542a65"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgdc37bf7" class="outline-3">
|
||||
<h3 id="orgdc37bf7"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2826,8 +2826,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15f6188" class="outline-4">
|
||||
<h4 id="org15f6188"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org9788ce4" class="outline-4">
|
||||
<h4 id="org9788ce4"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n</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>);
|
||||
@ -2836,10 +2836,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org419d8ff" class="outline-4">
|
||||
<h4 id="org419d8ff"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orge458391" class="outline-4">
|
||||
<h4 id="orge458391"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orge30eb7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga73dd56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2995,8 +2995,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae2b715" class="outline-4">
|
||||
<h4 id="orgae2b715"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org365638f" class="outline-4">
|
||||
<h4 id="org365638f"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<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>));
|
||||
@ -3018,8 +3018,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d9775d" class="outline-3">
|
||||
<h3 id="org8d9775d"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgb0057e1" class="outline-3">
|
||||
<h3 id="orgb0057e1"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3028,8 +3028,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5327bd9" class="outline-4">
|
||||
<h4 id="org5327bd9"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgb790f38" class="outline-4">
|
||||
<h4 id="orgb790f38"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n_deriv_e</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>);
|
||||
@ -3038,10 +3038,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2b80e6" class="outline-4">
|
||||
<h4 id="orgb2b80e6"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org8678b7d" class="outline-4">
|
||||
<h4 id="org8678b7d"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="orgd2cff00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org003f636" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3243,8 +3243,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b05721" class="outline-4">
|
||||
<h4 id="org4b05721"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgc0277aa" class="outline-4">
|
||||
<h4 id="orgc0277aa"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<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>));
|
||||
@ -3266,8 +3266,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4c86b9" class="outline-3">
|
||||
<h3 id="orge4c86b9"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgd6487b5" class="outline-3">
|
||||
<h3 id="orgd6487b5"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3276,8 +3276,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9069af2" class="outline-4">
|
||||
<h4 id="org9069af2"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org81897f9" class="outline-4">
|
||||
<h4 id="org81897f9"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3288,10 +3288,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4388bd6" class="outline-4">
|
||||
<h4 id="org4388bd6"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org3809349" class="outline-4">
|
||||
<h4 id="org3809349"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-2">
|
||||
<table id="org2240eb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga22da2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3381,10 +3381,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge5218f3" class="outline-4">
|
||||
<h4 id="orge5218f3"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org1ca8996" class="outline-4">
|
||||
<h4 id="org1ca8996"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-3">
|
||||
<table id="orgf2c99db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb756c52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3510,10 +3510,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf2b64f0" class="outline-4">
|
||||
<h4 id="orgf2b64f0"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgedca696" class="outline-4">
|
||||
<h4 id="orgedca696"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-4">
|
||||
<table id="org9a7495b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org228f298" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3623,8 +3623,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5b0bd41" class="outline-4">
|
||||
<h4 id="org5b0bd41"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org2104ded" class="outline-4">
|
||||
<h4 id="org2104ded"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3636,8 +3636,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a049fb" class="outline-3">
|
||||
<h3 id="org2a049fb"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org1cf09a9" class="outline-3">
|
||||
<h3 id="org1cf09a9"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -3649,8 +3649,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7b28b8" class="outline-4">
|
||||
<h4 id="orgf7b28b8"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-orgab5abf2" class="outline-4">
|
||||
<h4 id="orgab5abf2"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een</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;">factor_een</span>);
|
||||
@ -3659,10 +3659,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00e8055" class="outline-4">
|
||||
<h4 id="org00e8055"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org6f149f0" class="outline-4">
|
||||
<h4 id="org6f149f0"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orgdbab272" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga07deda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga20d793" class="outline-4">
|
||||
<h4 id="orga20d793"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-orgfe23ecc" class="outline-4">
|
||||
<h4 id="orgfe23ecc"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -3867,8 +3867,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43e436c" class="outline-3">
|
||||
<h3 id="org43e436c"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org2989163" class="outline-3">
|
||||
<h3 id="org2989163"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -3880,8 +3880,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb27dba2" class="outline-4">
|
||||
<h4 id="orgb27dba2"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org5423b8b" class="outline-4">
|
||||
<h4 id="org5423b8b"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een_deriv_e</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;">factor_een_deriv_e</span>);
|
||||
@ -3890,10 +3890,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ce9c49" class="outline-4">
|
||||
<h4 id="org1ce9c49"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org2ef2352" class="outline-4">
|
||||
<h4 id="org2ef2352"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org69cc643" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7c8209" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org45e7f6f" class="outline-4">
|
||||
<h4 id="org45e7f6f"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-orgdd57739" class="outline-4">
|
||||
<h4 id="orgdd57739"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4138,7 +4138,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga1cfa83">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfe15890">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3d5438b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgcfaba2c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org2082295">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0d21470">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1cfa83" class="outline-2">
|
||||
<h2 id="orga1cfa83"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgcfaba2c" class="outline-2">
|
||||
<h2 id="orgcfaba2c"><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-orgfe15890" class="outline-2">
|
||||
<h2 id="orgfe15890"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org2082295" class="outline-2">
|
||||
<h2 id="org2082295"><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-org3d5438b" class="outline-2">
|
||||
<h2 id="org3d5438b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org0d21470" class="outline-2">
|
||||
<h2 id="org0d21470"><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: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</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="#orgc140895">1. Context</a>
|
||||
<li><a href="#org1b1bd2b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org258684b">1.1. Data structure</a></li>
|
||||
<li><a href="#org6dd5698">1.2. Access functions</a></li>
|
||||
<li><a href="#org1895af1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org126c0c5">1.1. Data structure</a></li>
|
||||
<li><a href="#org494f300">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb63ba82">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgff882ba">2. Computation</a>
|
||||
<li><a href="#org2c5a2d2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9b2032">2.1. Computation of MOs</a>
|
||||
<li><a href="#org5d790b1">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgef999af">2.1.1. Get</a></li>
|
||||
<li><a href="#org6d3b214">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6d0a7bc">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgfb63e0d">2.1.4. Test</a></li>
|
||||
<li><a href="#org395af42">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd9d4ff0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6bd281f">2.1.3. Compute</a></li>
|
||||
<li><a href="#org6cb4c96">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc140895" class="outline-2">
|
||||
<h2 id="orgc140895"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1b1bd2b" class="outline-2">
|
||||
<h2 id="org1b1bd2b"><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:
|
||||
@ -396,8 +396,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org258684b" class="outline-3">
|
||||
<h3 id="org258684b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org126c0c5" class="outline-3">
|
||||
<h3 id="org126c0c5"><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_mo_basis_struct</span> {
|
||||
@ -424,8 +424,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dd5698" class="outline-3">
|
||||
<h3 id="org6dd5698"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org494f300" class="outline-3">
|
||||
<h3 id="org494f300"><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
|
||||
@ -439,8 +439,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1895af1" class="outline-3">
|
||||
<h3 id="org1895af1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb63ba82" class="outline-3">
|
||||
<h3 id="orgb63ba82"><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
|
||||
@ -461,16 +461,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff882ba" class="outline-2">
|
||||
<h2 id="orgff882ba"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2c5a2d2" class="outline-2">
|
||||
<h2 id="org2c5a2d2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd9b2032" class="outline-3">
|
||||
<h3 id="orgd9b2032"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org5d790b1" class="outline-3">
|
||||
<h3 id="org5d790b1"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgef999af" class="outline-4">
|
||||
<h4 id="orgef999af"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org395af42" class="outline-4">
|
||||
<h4 id="org395af42"><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_mo_basis_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;">mo_vgl</span>);
|
||||
@ -479,14 +479,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d3b214" class="outline-4">
|
||||
<h4 id="org6d3b214"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd9d4ff0" class="outline-4">
|
||||
<h4 id="orgd9d4ff0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d0a7bc" class="outline-4">
|
||||
<h4 id="org6d0a7bc"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org6bd281f" class="outline-4">
|
||||
<h4 id="org6bd281f"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org0302cfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf33b97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -658,15 +658,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfb63e0d" class="outline-4">
|
||||
<h4 id="orgfb63e0d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org6cb4c96" class="outline-4">
|
||||
<h4 id="org6cb4c96"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<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="#orgc46126d">1. Context</a>
|
||||
<li><a href="#orgf819fd1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6c72213">1.1. Data structure</a></li>
|
||||
<li><a href="#org00f8402">1.2. Access functions</a></li>
|
||||
<li><a href="#org1ddd075">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8237383">1.4. Test</a></li>
|
||||
<li><a href="#org08485f0">1.1. Data structure</a></li>
|
||||
<li><a href="#orge45ae68">1.2. Access functions</a></li>
|
||||
<li><a href="#org120bf10">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7e2b7f1">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39a3a06">2. Computation</a>
|
||||
<li><a href="#org17cfd24">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org85a4b42">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org7d88c98">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org32077cb">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcf86709">2.1.2. Compute</a></li>
|
||||
<li><a href="#org288c05e">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb9f5be4">2.1.1. Get</a></li>
|
||||
<li><a href="#org12d6087">2.1.2. Compute</a></li>
|
||||
<li><a href="#org563cad2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b1c852">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgc13c6e1">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org52dc3a5">2.2.1. Get</a></li>
|
||||
<li><a href="#orgce331f6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org72c0aff">2.2.3. Test</a></li>
|
||||
<li><a href="#org374accb">2.2.1. Get</a></li>
|
||||
<li><a href="#org8e0b7d7">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga11b801">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb3f209">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgb669a34">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2fae95">2.3.1. Get</a></li>
|
||||
<li><a href="#org1e407c4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org8f1d81c">2.3.3. Test</a></li>
|
||||
<li><a href="#orgc78da2b">2.3.1. Get</a></li>
|
||||
<li><a href="#org5756ff1">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb627df1">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-orgc46126d" class="outline-2">
|
||||
<h2 id="orgc46126d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf819fd1" class="outline-2">
|
||||
<h2 id="orgf819fd1"><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-org6c72213" class="outline-3">
|
||||
<h3 id="org6c72213"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org08485f0" class="outline-3">
|
||||
<h3 id="org08485f0"><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-org00f8402" class="outline-3">
|
||||
<h3 id="org00f8402"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge45ae68" class="outline-3">
|
||||
<h3 id="orge45ae68"><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-org1ddd075" class="outline-3">
|
||||
<h3 id="org1ddd075"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org120bf10" class="outline-3">
|
||||
<h3 id="org120bf10"><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-org8237383" class="outline-3">
|
||||
<h3 id="org8237383"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7e2b7f1" class="outline-3">
|
||||
<h3 id="org7e2b7f1"><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-org39a3a06" class="outline-2">
|
||||
<h2 id="org39a3a06"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org17cfd24" class="outline-2">
|
||||
<h2 id="org17cfd24"><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-org85a4b42" class="outline-3">
|
||||
<h3 id="org85a4b42"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org7d88c98" class="outline-3">
|
||||
<h3 id="org7d88c98"><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-org32077cb" class="outline-4">
|
||||
<h4 id="org32077cb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb9f5be4" class="outline-4">
|
||||
<h4 id="orgb9f5be4"><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-orgcf86709" class="outline-4">
|
||||
<h4 id="orgcf86709"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org12d6087" class="outline-4">
|
||||
<h4 id="org12d6087"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org172bd47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22dce90" 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-org288c05e" class="outline-4">
|
||||
<h4 id="org288c05e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org563cad2" class="outline-4">
|
||||
<h4 id="org563cad2"><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-org0b1c852" class="outline-3">
|
||||
<h3 id="org0b1c852"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgc13c6e1" class="outline-3">
|
||||
<h3 id="orgc13c6e1"><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-org52dc3a5" class="outline-4">
|
||||
<h4 id="org52dc3a5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org374accb" class="outline-4">
|
||||
<h4 id="org374accb"><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-orgce331f6" class="outline-4">
|
||||
<h4 id="orgce331f6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org8e0b7d7" class="outline-4">
|
||||
<h4 id="org8e0b7d7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org7340c0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org36d3d47" 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-org72c0aff" class="outline-4">
|
||||
<h4 id="org72c0aff"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orga11b801" class="outline-4">
|
||||
<h4 id="orga11b801"><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-orgbb3f209" class="outline-3">
|
||||
<h3 id="orgbb3f209"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgb669a34" class="outline-3">
|
||||
<h3 id="orgb669a34"><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-orgf2fae95" class="outline-4">
|
||||
<h4 id="orgf2fae95"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgc78da2b" class="outline-4">
|
||||
<h4 id="orgc78da2b"><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-org1e407c4" class="outline-4">
|
||||
<h4 id="org1e407c4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org5756ff1" class="outline-4">
|
||||
<h4 id="org5756ff1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org1f425da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c19be8" 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-org8f1d81c" class="outline-4">
|
||||
<h4 id="org8f1d81c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb627df1" class="outline-4">
|
||||
<h4 id="orgb627df1"><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: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdd39b45">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org46e58c5">2. Precision</a></li>
|
||||
<li><a href="#orgb1a3264">3. Range</a></li>
|
||||
<li><a href="#org1a02a2d">4. Helper functions</a></li>
|
||||
<li><a href="#org5226f6b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4faa237">2. Precision</a></li>
|
||||
<li><a href="#orgc879b71">3. Range</a></li>
|
||||
<li><a href="#orgbdf2aab">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd39b45" class="outline-2">
|
||||
<h2 id="orgdd39b45"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org5226f6b" class="outline-2">
|
||||
<h2 id="org5226f6b"><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="org3ced093" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4becb81" 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-org46e58c5" class="outline-2">
|
||||
<h2 id="org46e58c5"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org4faa237" class="outline-2">
|
||||
<h2 id="org4faa237"><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-orgb1a3264" class="outline-2">
|
||||
<h2 id="orgb1a3264"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgc879b71" class="outline-2">
|
||||
<h2 id="orgc879b71"><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-org1a02a2d" class="outline-2">
|
||||
<h2 id="org1a02a2d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgbdf2aab" class="outline-2">
|
||||
<h2 id="orgbdf2aab"><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: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0ea5fc6">1. Headers</a></li>
|
||||
<li><a href="#org94cedb7">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org2ce4405">1. Headers</a></li>
|
||||
<li><a href="#org3a7fe5d">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org3ad7612">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgfbaa387">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgffa78a9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org03fd377">2.1.2. C header</a></li>
|
||||
<li><a href="#org2f51a91">2.1.3. C source</a></li>
|
||||
<li><a href="#org923900a">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1e48f5c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org66a74c4">2.1.2. C header</a></li>
|
||||
<li><a href="#org2fc7001">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf35522e">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcee9456">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgc34c6ee">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgdebb0bb">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org4ab9c19">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org62f0fe1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge121bda">3.1.2. C header</a></li>
|
||||
<li><a href="#org70790ee">3.1.3. C source</a></li>
|
||||
<li><a href="#orga3883b2">3.1.4. Performance</a></li>
|
||||
<li><a href="#org7f3b0b7">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org871fd4b">3.1.2. C header</a></li>
|
||||
<li><a href="#orgfaad462">3.1.3. C source</a></li>
|
||||
<li><a href="#org13d4db3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb305fbd">4. Woodbury 3x3</a>
|
||||
<li><a href="#org70802fa">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6cbc63">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org9fd10e9">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgac84388">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org4eca5a7">4.1.2. C header</a></li>
|
||||
<li><a href="#org25d6115">4.1.3. C source</a></li>
|
||||
<li><a href="#org83e6841">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org6075f09">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org78c893f">4.1.2. C header</a></li>
|
||||
<li><a href="#orgee6ba99">4.1.3. C source</a></li>
|
||||
<li><a href="#org1a5a5b8">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge17d39e">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgc2a7550">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9b19c4">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org6d2cdce">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org427a57a">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf96209b">5.1.2. C header</a></li>
|
||||
<li><a href="#org4525a4a">5.1.3. C source</a></li>
|
||||
<li><a href="#org5162769">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org6ef61ba">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org5668859">5.1.2. C header</a></li>
|
||||
<li><a href="#orgfbf8a4a">5.1.3. C source</a></li>
|
||||
<li><a href="#org51fa0d2">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7b28ea">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org2f4e9d3">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org1f39f0d">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org1fa57d0">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org139fb39">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org8e5a734">6.1.2. C header</a></li>
|
||||
<li><a href="#org4b4e485">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf2153f1">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org595a258">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org6889f6a">6.1.2. C header</a></li>
|
||||
<li><a href="#org7fcda66">6.1.3. C source</a></li>
|
||||
<li><a href="#org235d31f">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeae21d9">7. Helper Functions</a>
|
||||
<li><a href="#org06e1926">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7a61c15">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orge0987f8">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8134173">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org4947bc6">7.1.2. C header</a></li>
|
||||
<li><a href="#org03003bb">7.1.3. C source</a></li>
|
||||
<li><a href="#orgeb38c6f">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgdb6b22d">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc9d1070">7.1.2. C header</a></li>
|
||||
<li><a href="#orga63d9d8">7.1.3. C source</a></li>
|
||||
<li><a href="#org7e1658f">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga414b69">8. End of files</a></li>
|
||||
<li><a href="#org0e324e7">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ea5fc6" class="outline-2">
|
||||
<h2 id="org0ea5fc6"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org2ce4405" class="outline-2">
|
||||
<h2 id="org2ce4405"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94cedb7" class="outline-2">
|
||||
<h2 id="org94cedb7"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org3a7fe5d" class="outline-2">
|
||||
<h2 id="org3a7fe5d"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3ad7612" class="outline-3">
|
||||
<h3 id="org3ad7612"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgfbaa387" class="outline-3">
|
||||
<h3 id="orgfbaa387"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgb0fa5cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf971881" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -550,8 +550,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffa78a9" class="outline-4">
|
||||
<h4 id="orgffa78a9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1e48f5c" class="outline-4">
|
||||
<h4 id="org1e48f5c"><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>
|
||||
@ -565,8 +565,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03fd377" class="outline-4">
|
||||
<h4 id="org03fd377"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org66a74c4" class="outline-4">
|
||||
<h4 id="org66a74c4"><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_sherman_morrison</span> (
|
||||
@ -583,8 +583,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f51a91" class="outline-4">
|
||||
<h4 id="org2f51a91"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2fc7001" class="outline-4">
|
||||
<h4 id="org2fc7001"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -653,8 +653,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org923900a" class="outline-4">
|
||||
<h4 id="org923900a"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf35522e" class="outline-4">
|
||||
<h4 id="orgf35522e"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -666,12 +666,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcee9456" class="outline-2">
|
||||
<h2 id="orgcee9456"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgc34c6ee" class="outline-2">
|
||||
<h2 id="orgc34c6ee"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdebb0bb" class="outline-3">
|
||||
<h3 id="orgdebb0bb"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org4ab9c19" class="outline-3">
|
||||
<h3 id="org4ab9c19"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -695,7 +695,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org4642495" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c881a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62f0fe1" class="outline-4">
|
||||
<h4 id="org62f0fe1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7f3b0b7" class="outline-4">
|
||||
<h4 id="org7f3b0b7"><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>
|
||||
@ -774,8 +774,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge121bda" class="outline-4">
|
||||
<h4 id="orge121bda"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org871fd4b" class="outline-4">
|
||||
<h4 id="org871fd4b"><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_woodbury_2</span> (
|
||||
@ -791,8 +791,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70790ee" class="outline-4">
|
||||
<h4 id="org70790ee"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfaad462" class="outline-4">
|
||||
<h4 id="orgfaad462"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -878,8 +878,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3883b2" class="outline-4">
|
||||
<h4 id="orga3883b2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org13d4db3" class="outline-4">
|
||||
<h4 id="org13d4db3"><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 most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -890,12 +890,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb305fbd" class="outline-2">
|
||||
<h2 id="orgb305fbd"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org70802fa" class="outline-2">
|
||||
<h2 id="org70802fa"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd6cbc63" class="outline-3">
|
||||
<h3 id="orgd6cbc63"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org9fd10e9" class="outline-3">
|
||||
<h3 id="org9fd10e9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -916,7 +916,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org3560ff7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org284df52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -981,8 +981,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac84388" class="outline-4">
|
||||
<h4 id="orgac84388"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6075f09" class="outline-4">
|
||||
<h4 id="org6075f09"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -995,8 +995,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4eca5a7" class="outline-4">
|
||||
<h4 id="org4eca5a7"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org78c893f" class="outline-4">
|
||||
<h4 id="org78c893f"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
@ -1012,8 +1012,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25d6115" class="outline-4">
|
||||
<h4 id="org25d6115"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgee6ba99" class="outline-4">
|
||||
<h4 id="orgee6ba99"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1114,8 +1114,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83e6841" class="outline-4">
|
||||
<h4 id="org83e6841"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org1a5a5b8" class="outline-4">
|
||||
<h4 id="org1a5a5b8"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1126,12 +1126,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge17d39e" class="outline-2">
|
||||
<h2 id="orge17d39e"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgc2a7550" class="outline-2">
|
||||
<h2 id="orgc2a7550"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgb9b19c4" class="outline-3">
|
||||
<h3 id="orgb9b19c4"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org6d2cdce" class="outline-3">
|
||||
<h3 id="org6d2cdce"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1153,7 +1153,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org720ca1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3721a27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1230,8 +1230,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org427a57a" class="outline-4">
|
||||
<h4 id="org427a57a"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6ef61ba" class="outline-4">
|
||||
<h4 id="org6ef61ba"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1245,8 +1245,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf96209b" class="outline-4">
|
||||
<h4 id="orgf96209b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5668859" class="outline-4">
|
||||
<h4 id="org5668859"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1263,8 +1263,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4525a4a" class="outline-4">
|
||||
<h4 id="org4525a4a"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgfbf8a4a" class="outline-4">
|
||||
<h4 id="orgfbf8a4a"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1303,8 +1303,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5162769" class="outline-4">
|
||||
<h4 id="org5162769"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org51fa0d2" class="outline-4">
|
||||
<h4 id="org51fa0d2"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1314,12 +1314,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7b28ea" class="outline-2">
|
||||
<h2 id="orge7b28ea"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org2f4e9d3" class="outline-2">
|
||||
<h2 id="org2f4e9d3"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org1f39f0d" class="outline-3">
|
||||
<h3 id="org1f39f0d"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org1fa57d0" class="outline-3">
|
||||
<h3 id="org1fa57d0"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1334,7 +1334,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org6e42af7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a238fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1407,8 +1407,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org139fb39" class="outline-4">
|
||||
<h4 id="org139fb39"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org595a258" class="outline-4">
|
||||
<h4 id="org595a258"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1422,8 +1422,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e5a734" class="outline-4">
|
||||
<h4 id="org8e5a734"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6889f6a" class="outline-4">
|
||||
<h4 id="org6889f6a"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1440,8 +1440,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b4e485" class="outline-4">
|
||||
<h4 id="org4b4e485"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7fcda66" class="outline-4">
|
||||
<h4 id="org7fcda66"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1518,8 +1518,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2153f1" class="outline-4">
|
||||
<h4 id="orgf2153f1"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org235d31f" class="outline-4">
|
||||
<h4 id="org235d31f"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1529,8 +1529,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeae21d9" class="outline-2">
|
||||
<h2 id="orgeae21d9"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org06e1926" class="outline-2">
|
||||
<h2 id="org06e1926"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1538,8 +1538,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a61c15" class="outline-3">
|
||||
<h3 id="org7a61c15"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orge0987f8" class="outline-3">
|
||||
<h3 id="orge0987f8"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1559,7 +1559,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org58db315" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84a43e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1646,8 +1646,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8134173" class="outline-4">
|
||||
<h4 id="org8134173"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdb6b22d" class="outline-4">
|
||||
<h4 id="orgdb6b22d"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>Dim >= 2</code></li>
|
||||
@ -1663,8 +1663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4947bc6" class="outline-4">
|
||||
<h4 id="org4947bc6"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc9d1070" class="outline-4">
|
||||
<h4 id="orgc9d1070"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1683,8 +1683,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03003bb" class="outline-4">
|
||||
<h4 id="org03003bb"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga63d9d8" class="outline-4">
|
||||
<h4 id="orga63d9d8"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1761,8 +1761,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb38c6f" class="outline-4">
|
||||
<h4 id="orgeb38c6f"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7e1658f" class="outline-4">
|
||||
<h4 id="org7e1658f"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1773,8 +1773,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga414b69" class="outline-2">
|
||||
<h2 id="orga414b69"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org0e324e7" class="outline-2">
|
||||
<h2 id="org0e324e7"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1788,7 +1788,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<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>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9c5f857">1. CHBrClF</a>
|
||||
<li><a href="#orgbdecd65">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org4cd246b">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8a8ae4d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org73f3870">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9420d7b">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgaa9f916">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org737c291">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org5949b54">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1e4811c">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c8dabe">2. N2</a>
|
||||
<li><a href="#org8fa5bdf">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org3d9acae">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org325a610">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgae9cd27">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgefa794b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdfa38a6">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org45e025c">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c5f857" class="outline-2">
|
||||
<h2 id="org9c5f857"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgbdecd65" class="outline-2">
|
||||
<h2 id="orgbdecd65"><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,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4cd246b" class="outline-3">
|
||||
<h3 id="org4cd246b"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgaa9f916" class="outline-3">
|
||||
<h3 id="orgaa9f916"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a8ae4d" class="outline-3">
|
||||
<h3 id="org8a8ae4d"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org737c291" class="outline-3">
|
||||
<h3 id="org737c291"><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
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73f3870" class="outline-3">
|
||||
<h3 id="org73f3870"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org5949b54" class="outline-3">
|
||||
<h3 id="org5949b54"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9420d7b" class="outline-3">
|
||||
<h3 id="org9420d7b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org1e4811c" class="outline-3">
|
||||
<h3 id="org1e4811c"><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.
|
||||
@ -60374,8 +60374,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7c8dabe" class="outline-2">
|
||||
<h2 id="org7c8dabe"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org8fa5bdf" class="outline-2">
|
||||
<h2 id="org8fa5bdf"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60416,8 +60416,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d9acae" class="outline-3">
|
||||
<h3 id="org3d9acae"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgefa794b" class="outline-3">
|
||||
<h3 id="orgefa794b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60444,8 +60444,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org325a610" class="outline-3">
|
||||
<h3 id="org325a610"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgdfa38a6" class="outline-3">
|
||||
<h3 id="orgdfa38a6"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60474,8 +60474,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae9cd27" class="outline-3">
|
||||
<h3 id="orgae9cd27"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org45e025c" class="outline-3">
|
||||
<h3 id="org45e025c"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60574,7 +60574,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,52 +311,52 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge4bdb4e">1. Local functions</a>
|
||||
<li><a href="#org58132fc">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6550438">1.1. Open file</a></li>
|
||||
<li><a href="#org03dece3">1.2. Electron</a></li>
|
||||
<li><a href="#org36e5bca">1.3. Nucleus</a>
|
||||
<li><a href="#org76eb34e">1.1. Open file</a></li>
|
||||
<li><a href="#orgb2fbf37">1.2. Electron</a></li>
|
||||
<li><a href="#orgd93d187">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org206dd1d">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org8adbee0">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbf74bc7">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org7ae57ff">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org21e26a3">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org65ac9f9">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd742066">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org40f4bb1">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8d4a94">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdbf339f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orga69da39">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org5d05d3f">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3b9d6d5">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org38a669e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgfaf92ed">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge6dfc35">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org07a6f76">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge2ebf70">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgbf958ce">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgabf6524">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org6936efa">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org1b43e9a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org02c3001">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org30c81ad">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orga7aa49d">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgdf16cc6">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8466930">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5a1a36a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org01bf9f4">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org7a9a5f3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf0d7c07">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgf41da42">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgf42e186">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org4cdf8c1">1.4.13. Normalization of the primitivies</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52e7850">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org22049d2">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orga58b768">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org30a06bd">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org80d4a1a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org249d9c6">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f735bf">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org916d844">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e173ac">2. Read everything</a></li>
|
||||
<li><a href="#org2868f8c">3. Test</a>
|
||||
<li><a href="#orgc0cad65">2. Read everything</a></li>
|
||||
<li><a href="#org4c5c18d">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org34d89c1">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgca424ed">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5c5536a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org934c357">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org77865ae">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge1b108a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1cf3726">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7f3ec48">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -365,8 +365,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4bdb4e" class="outline-2">
|
||||
<h2 id="orge4bdb4e"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org58132fc" class="outline-2">
|
||||
<h2 id="org58132fc"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -389,8 +389,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6550438" class="outline-3">
|
||||
<h3 id="org6550438"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org76eb34e" class="outline-3">
|
||||
<h3 id="org76eb34e"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -422,8 +422,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03dece3" class="outline-3">
|
||||
<h3 id="org03dece3"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgb2fbf37" class="outline-3">
|
||||
<h3 id="orgb2fbf37"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -474,8 +474,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36e5bca" class="outline-3">
|
||||
<h3 id="org36e5bca"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgd93d187" class="outline-3">
|
||||
<h3 id="orgd93d187"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -495,8 +495,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org206dd1d" class="outline-4">
|
||||
<h4 id="org206dd1d"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org7ae57ff" class="outline-4">
|
||||
<h4 id="org7ae57ff"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -519,8 +519,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8adbee0" class="outline-4">
|
||||
<h4 id="org8adbee0"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org21e26a3" class="outline-4">
|
||||
<h4 id="org21e26a3"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -560,8 +560,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf74bc7" class="outline-4">
|
||||
<h4 id="orgbf74bc7"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org65ac9f9" class="outline-4">
|
||||
<h4 id="org65ac9f9"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -616,8 +616,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd742066" class="outline-3">
|
||||
<h3 id="orgd742066"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org40f4bb1" class="outline-3">
|
||||
<h3 id="org40f4bb1"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -643,8 +643,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8d4a94" class="outline-4">
|
||||
<h4 id="orgb8d4a94"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org1b43e9a" class="outline-4">
|
||||
<h4 id="org1b43e9a"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -675,8 +675,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf339f" class="outline-4">
|
||||
<h4 id="orgdbf339f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org02c3001" class="outline-4">
|
||||
<h4 id="org02c3001"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -700,8 +700,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga69da39" class="outline-4">
|
||||
<h4 id="orga69da39"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org30c81ad" class="outline-4">
|
||||
<h4 id="org30c81ad"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -725,8 +725,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d05d3f" class="outline-4">
|
||||
<h4 id="org5d05d3f"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orga7aa49d" class="outline-4">
|
||||
<h4 id="orga7aa49d"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -750,8 +750,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b9d6d5" class="outline-4">
|
||||
<h4 id="org3b9d6d5"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgdf16cc6" class="outline-4">
|
||||
<h4 id="orgdf16cc6"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -790,8 +790,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38a669e" class="outline-4">
|
||||
<h4 id="org38a669e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org8466930" class="outline-4">
|
||||
<h4 id="org8466930"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -830,8 +830,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfaf92ed" class="outline-4">
|
||||
<h4 id="orgfaf92ed"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org5a1a36a" class="outline-4">
|
||||
<h4 id="org5a1a36a"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -870,8 +870,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6dfc35" class="outline-4">
|
||||
<h4 id="orge6dfc35"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org01bf9f4" class="outline-4">
|
||||
<h4 id="org01bf9f4"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -910,8 +910,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07a6f76" class="outline-4">
|
||||
<h4 id="org07a6f76"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org7a9a5f3" class="outline-4">
|
||||
<h4 id="org7a9a5f3"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -950,8 +950,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2ebf70" class="outline-4">
|
||||
<h4 id="orge2ebf70"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgf0d7c07" class="outline-4">
|
||||
<h4 id="orgf0d7c07"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -990,8 +990,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf958ce" class="outline-4">
|
||||
<h4 id="orgbf958ce"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgf41da42" class="outline-4">
|
||||
<h4 id="orgf41da42"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabf6524" class="outline-4">
|
||||
<h4 id="orgabf6524"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgf42e186" class="outline-4">
|
||||
<h4 id="orgf42e186"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6936efa" class="outline-4">
|
||||
<h4 id="org6936efa"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org4cdf8c1" class="outline-4">
|
||||
<h4 id="org4cdf8c1"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1120,8 +1120,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52e7850" class="outline-3">
|
||||
<h3 id="org52e7850"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org22049d2" class="outline-3">
|
||||
<h3 id="org22049d2"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1147,8 +1147,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga58b768" class="outline-4">
|
||||
<h4 id="orga58b768"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org80d4a1a" class="outline-4">
|
||||
<h4 id="org80d4a1a"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1171,8 +1171,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30a06bd" class="outline-4">
|
||||
<h4 id="org30a06bd"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org249d9c6" class="outline-4">
|
||||
<h4 id="org249d9c6"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1221,12 +1221,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f735bf" class="outline-3">
|
||||
<h3 id="org3f735bf"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org916d844" class="outline-3">
|
||||
<h3 id="org916d844"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0e173ac" class="outline-2">
|
||||
<h2 id="org0e173ac"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgc0cad65" class="outline-2">
|
||||
<h2 id="orgc0cad65"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1307,8 +1307,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2868f8c" class="outline-2">
|
||||
<h2 id="org2868f8c"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org4c5c18d" class="outline-2">
|
||||
<h2 id="org4c5c18d"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1339,8 +1339,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34d89c1" class="outline-4">
|
||||
<h4 id="org34d89c1"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org77865ae" class="outline-4">
|
||||
<h4 id="org77865ae"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1358,8 +1358,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca424ed" class="outline-4">
|
||||
<h4 id="orgca424ed"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orge1b108a" class="outline-4">
|
||||
<h4 id="orge1b108a"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1399,8 +1399,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c5536a" class="outline-4">
|
||||
<h4 id="org5c5536a"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org1cf3726" class="outline-4">
|
||||
<h4 id="org1cf3726"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1508,8 +1508,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org934c357" class="outline-4">
|
||||
<h4 id="org934c357"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org7f3ec48" class="outline-4">
|
||||
<h4 id="org7f3ec48"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1537,7 +1537,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-10-14 Thu 17:50 -->
|
||||
<!-- 2021-10-14 Thu 19:42 -->
|
||||
<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="#orgda625d9">1. Matrix operations</a>
|
||||
<li><a href="#orgf00a6c9">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgbc13b80">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org243ddc2">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga762f89">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org6b61a62">1.1.2. C header</a></li>
|
||||
<li><a href="#orgc6d5954">1.1.3. Source</a></li>
|
||||
<li><a href="#org270ec23">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orga1bbaab">1.1.2. C header</a></li>
|
||||
<li><a href="#org37b914e">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-orgda625d9" class="outline-2">
|
||||
<h2 id="orgda625d9"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgf00a6c9" class="outline-2">
|
||||
<h2 id="orgf00a6c9"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgbc13b80" class="outline-3">
|
||||
<h3 id="orgbc13b80"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org243ddc2" class="outline-3">
|
||||
<h3 id="org243ddc2"><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="org50957d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org315c9b1" 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-orga762f89" class="outline-4">
|
||||
<h4 id="orga762f89"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org270ec23" class="outline-4">
|
||||
<h4 id="org270ec23"><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-org6b61a62" class="outline-4">
|
||||
<h4 id="org6b61a62"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga1bbaab" class="outline-4">
|
||||
<h4 id="orga1bbaab"><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-orgc6d5954" class="outline-4">
|
||||
<h4 id="orgc6d5954"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org37b914e" class="outline-4">
|
||||
<h4 id="org37b914e"><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: 2021-10-14 Thu 17:50</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user