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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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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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<!-- 2021-07-13 Tue 07:55 -->
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<!-- 2021-07-19 Mon 07:27 -->
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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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<title>QMCkl source code documentation</title>
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@ -353,7 +353,7 @@ and bug reports should be submitted at
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</div>
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</div>
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<div id="postamble" class="status">
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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="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-07-13 Tue 07:55</p>
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<p class="date">Created: 2021-07-19 Mon 07:27</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></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
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qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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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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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2021-07-13 Tue 07:55 -->
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<!-- 2021-07-19 Mon 07:27 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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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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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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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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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#orgcf445ff">1. Using QMCkl</a></li>
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<li><a href="#orgc0bfe94">1. Using QMCkl</a></li>
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<li><a href="#orge6a354d">2. Developing in QMCkl</a>
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<li><a href="#org49bcf6d">2. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgd27e34c">2.1. Literate programming</a></li>
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<li><a href="#org255d16c">2.1. Literate programming</a></li>
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<li><a href="#org4ddeefb">2.2. Source code editing</a></li>
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<li><a href="#org29ee55a">2.2. Source code editing</a></li>
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<li><a href="#org8b16fb6">2.3. Choice of the programming language</a></li>
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<li><a href="#orged53547">2.3. Choice of the programming language</a></li>
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<li><a href="#orge35d35b">2.4. Coding rules</a></li>
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<li><a href="#org6c3b86e">2.4. Coding rules</a></li>
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<li><a href="#orgde2c903">2.5. Design of the library</a></li>
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<li><a href="#orgbc37e72">2.5. Design of the library</a></li>
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<li><a href="#orge1df08f">2.6. Naming conventions</a></li>
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<li><a href="#orgffb23f9">2.6. Naming conventions</a></li>
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<li><a href="#orge0548e6">2.7. Application programming interface</a></li>
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<li><a href="#org2e3f92b">2.7. Application programming interface</a></li>
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<li><a href="#org5fd71eb">2.8. Global state</a></li>
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<li><a href="#orgc376964">2.8. Global state</a></li>
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<li><a href="#org83ef917">2.9. Headers</a></li>
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<li><a href="#org0d06065">2.9. Headers</a></li>
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<li><a href="#org3475604">2.10. Low-level functions</a></li>
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<li><a href="#orgf32be60">2.10. Low-level functions</a></li>
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<li><a href="#org839564c">2.11. High-level functions</a></li>
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<li><a href="#org176a762">2.11. High-level functions</a></li>
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<li><a href="#org7792d28">2.12. Numerical precision</a></li>
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<li><a href="#orgd512ce6">2.12. Numerical precision</a></li>
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<li><a href="#orgc0aa789">2.13. Algorithms</a></li>
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<li><a href="#org7bf20a0">2.13. Algorithms</a></li>
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</ul>
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</ul>
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</li>
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</li>
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</ul>
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</ul>
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgcf445ff" class="outline-2">
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<div id="outline-container-orgc0bfe94" class="outline-2">
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<h2 id="orgcf445ff"><span class="section-number-2">1</span> Using QMCkl</h2>
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<h2 id="orgc0bfe94"><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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<div class="outline-text-2" id="text-1">
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<p>
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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The <code>qmckl.h</code> header file installed in the <code>${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>
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</div>
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<div id="outline-container-orge6a354d" class="outline-2">
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<div id="outline-container-org49bcf6d" class="outline-2">
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<h2 id="orge6a354d"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<h2 id="org49bcf6d"><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 class="outline-text-2" id="text-2">
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</div>
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</div>
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<div id="outline-container-orgd27e34c" class="outline-3">
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<div id="outline-container-org255d16c" class="outline-3">
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<h3 id="orgd27e34c"><span class="section-number-3">2.1</span> Literate programming</h3>
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<h3 id="org255d16c"><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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<div class="outline-text-3" id="text-2-1">
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<p>
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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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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>
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</div>
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<div id="outline-container-org4ddeefb" class="outline-3">
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<div id="outline-container-org29ee55a" class="outline-3">
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<h3 id="org4ddeefb"><span class="section-number-3">2.2</span> Source code editing</h3>
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<h3 id="org29ee55a"><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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<div class="outline-text-3" id="text-2-2">
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<p>
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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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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>
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</div>
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<div id="outline-container-org8b16fb6" class="outline-3">
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<div id="outline-container-orged53547" class="outline-3">
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<h3 id="org8b16fb6"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<h3 id="orged53547"><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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<div class="outline-text-3" id="text-2-3">
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<p>
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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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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>
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</div>
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<div id="outline-container-orge35d35b" class="outline-3">
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<div id="outline-container-org6c3b86e" class="outline-3">
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<h3 id="orge35d35b"><span class="section-number-3">2.4</span> Coding rules</h3>
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<h3 id="org6c3b86e"><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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<div class="outline-text-3" id="text-2-4">
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<p>
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<p>
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The authors should follow the recommendations of the C99
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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>
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</div>
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<div id="outline-container-orgde2c903" class="outline-3">
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<div id="outline-container-orgbc37e72" class="outline-3">
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<h3 id="orgde2c903"><span class="section-number-3">2.5</span> Design of the library</h3>
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<h3 id="orgbc37e72"><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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<div class="outline-text-3" id="text-2-5">
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<p>
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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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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>
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<div id="outline-container-orge1df08f" class="outline-3">
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<div id="outline-container-orgffb23f9" class="outline-3">
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<h3 id="orge1df08f"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<h3 id="orgffb23f9"><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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<div class="outline-text-3" id="text-2-6">
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<p>
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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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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>
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</div>
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<div id="outline-container-orge0548e6" class="outline-3">
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<div id="outline-container-org2e3f92b" class="outline-3">
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<h3 id="orge0548e6"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<h3 id="org2e3f92b"><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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<div class="outline-text-3" id="text-2-7">
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<p>
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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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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>
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<div id="outline-container-org5fd71eb" class="outline-3">
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<div id="outline-container-orgc376964" class="outline-3">
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<h3 id="org5fd71eb"><span class="section-number-3">2.8</span> Global state</h3>
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<h3 id="orgc376964"><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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<div class="outline-text-3" id="text-2-8">
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<p>
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<p>
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Global variables should be avoided in the library, because it is
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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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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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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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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="orgc43c527">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="orgb547eb4">=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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state of the library, and is used as the first argument of many
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QMCkl functions.
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QMCkl functions.
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</p>
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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-org83ef917" class="outline-3">
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<div id="outline-container-org0d06065" class="outline-3">
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<h3 id="org83ef917"><span class="section-number-3">2.9</span> Headers</h3>
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<h3 id="org0d06065"><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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<div class="outline-text-3" id="text-2-9">
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<p>
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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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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-org3475604" class="outline-3">
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<div id="outline-container-orgf32be60" class="outline-3">
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<h3 id="org3475604"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<h3 id="orgf32be60"><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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<div class="outline-text-3" id="text-2-10">
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<p>
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<p>
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Low-level functions are very simple functions which are leaves of
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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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<p>
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These functions are <i>pure</i>, and unaware of the QMCkl
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These functions are <i>pure</i>, and unaware of the QMCkl
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<a href="#orgc43c527"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orgb547eb4"><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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if they need temporary memory it should be provided in input.
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</p>
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</p>
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</div>
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</div>
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<div id="outline-container-org176a762" class="outline-3">
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<h3 id="org839564c"><span class="section-number-3">2.11</span> High-level functions</h3>
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<h3 id="org176a762"><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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<div class="outline-text-3" id="text-2-11">
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<p>
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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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High-level functions are at the top of the function call tree.
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@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
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<p>
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<p>
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The high-level functions should be pure, unless the introduction
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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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of non-purity is justified. All the side effects should be made in
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the <a href="#orgc43c527"><code>context</code></a> variable.
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the <a href="#orgb547eb4"><code>context</code></a> variable.
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</p>
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</p>
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</div>
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</div>
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<div id="outline-container-org7792d28" class="outline-3">
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<div id="outline-container-orgd512ce6" class="outline-3">
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<h3 id="org7792d28"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<h3 id="orgd512ce6"><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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<div class="outline-text-3" id="text-2-12">
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<p>
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<p>
|
||||||
The number of bits of precision required for a function should be
|
The number of bits of precision required for a function should be
|
||||||
given as an input of low-level computational functions. This input
|
given as an input of low-level computational functions. This input
|
||||||
will be used to define the values of the different thresholds that
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will be used to define the values of the different thresholds that
|
||||||
might be used to avoid computing unnecessary noise. High-level
|
might be used to avoid computing unnecessary noise. High-level
|
||||||
functions will use the precision specified in the <a href="#orgc43c527"><code>context</code></a>
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functions will use the precision specified in the <a href="#orgb547eb4"><code>context</code></a>
|
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variable.
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variable.
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</p>
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</p>
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</div>
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</div>
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|
||||||
<div id="outline-container-orgc0aa789" class="outline-3">
|
<div id="outline-container-org7bf20a0" class="outline-3">
|
||||||
<h3 id="orgc0aa789"><span class="section-number-3">2.13</span> Algorithms</h3>
|
<h3 id="org7bf20a0"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||||
<div class="outline-text-3" id="text-2-13">
|
<div class="outline-text-3" id="text-2-13">
|
||||||
<p>
|
<p>
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
260
qmckl_ao.html
260
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Atomic Orbitals</title>
|
<title>Atomic Orbitals</title>
|
||||||
@ -333,71 +333,71 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf9a2516">1. Context</a>
|
<li><a href="#org127fef0">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd70bc4a">1.1. Data structure</a></li>
|
<li><a href="#orgaaecbc3">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgfc136a4">1.2. Access functions</a></li>
|
<li><a href="#orgdf4d8d9">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgacef441">1.3. Initialization functions</a></li>
|
<li><a href="#orgb7cbbfe">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orge2bab03">1.4. Fortran interfaces</a></li>
|
<li><a href="#orgc2440cc">1.4. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org71b5a68">2. Radial part</a>
|
<li><a href="#org2beb13e">2. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4bbd485">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
<li><a href="#org1393f5e">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||||
<li><a href="#orgcad1bdf">2.2. General functions for Gaussian basis functions</a></li>
|
<li><a href="#orgf17f880">2.2. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org8d107bb">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
<li><a href="#org01f3ab4">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||||
<li><a href="#orgd023d83">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
<li><a href="#org85e2f61">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||||
<li><a href="#org1cf016f">2.5. Computation of primitives</a>
|
<li><a href="#orgcbb807c">2.5. Computation of primitives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb2927a3">2.5.1. Get</a></li>
|
<li><a href="#org87101be">2.5.1. Get</a></li>
|
||||||
<li><a href="#orgfbd0669">2.5.2. Provide</a></li>
|
<li><a href="#orgd6a8033">2.5.2. Provide</a></li>
|
||||||
<li><a href="#org4906bd2">2.5.3. Compute</a></li>
|
<li><a href="#org44e5957">2.5.3. Compute</a></li>
|
||||||
<li><a href="#org84159a0">2.5.4. Test</a></li>
|
<li><a href="#org10707c9">2.5.4. Test</a></li>
|
||||||
<li><a href="#org12eff54">2.5.5. Ideas for improvement</a></li>
|
<li><a href="#org28f9567">2.5.5. Ideas for improvement</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8077c4a">2.6. Computation of shells</a>
|
<li><a href="#org9cb12ed">2.6. Computation of shells</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1f9aaad">2.6.1. Get</a></li>
|
<li><a href="#org98e3166">2.6.1. Get</a></li>
|
||||||
<li><a href="#org581d78a">2.6.2. Provide</a></li>
|
<li><a href="#org0d79dc9">2.6.2. Provide</a></li>
|
||||||
<li><a href="#org7d7f83d">2.6.3. Compute</a></li>
|
<li><a href="#org33d0924">2.6.3. Compute</a></li>
|
||||||
<li><a href="#org68532f4">2.6.4. Test</a></li>
|
<li><a href="#orgf8528fa">2.6.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8acae7d">3. Polynomial part</a>
|
<li><a href="#org9289300">3. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2a53367">3.1. General functions for Powers of \(x-X_i\)</a>
|
<li><a href="#org1d131ec">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgefaeb6d">3.1.1. Requirements</a></li>
|
<li><a href="#org1868ec8">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org205467f">3.1.2. C Header</a></li>
|
<li><a href="#org5a8cff5">3.1.2. C Header</a></li>
|
||||||
<li><a href="#org3b977b5">3.1.3. Source</a></li>
|
<li><a href="#org2551410">3.1.3. Source</a></li>
|
||||||
<li><a href="#orgb9f14b4">3.1.4. C interface</a></li>
|
<li><a href="#orgebd4201">3.1.4. C interface</a></li>
|
||||||
<li><a href="#org028ecc8">3.1.5. Fortran interface</a></li>
|
<li><a href="#orgbfc2afc">3.1.5. Fortran interface</a></li>
|
||||||
<li><a href="#orgf9f1ffa">3.1.6. Test</a></li>
|
<li><a href="#orgc6a7757">3.1.6. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgba21cce">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
<li><a href="#orge7e102b">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org37e025e">3.2.1. Requirements</a></li>
|
<li><a href="#orgbeb38c9">3.2.1. Requirements</a></li>
|
||||||
<li><a href="#orgd9f14b3">3.2.2. C Header</a></li>
|
<li><a href="#org6c88a9b">3.2.2. C Header</a></li>
|
||||||
<li><a href="#orgc190714">3.2.3. Source</a></li>
|
<li><a href="#org3181122">3.2.3. Source</a></li>
|
||||||
<li><a href="#org01b83e2">3.2.4. C interface</a></li>
|
<li><a href="#org9b91b18">3.2.4. C interface</a></li>
|
||||||
<li><a href="#org6ac38d8">3.2.5. Fortran interface</a></li>
|
<li><a href="#org40a9e35">3.2.5. Fortran interface</a></li>
|
||||||
<li><a href="#org4843f1f">3.2.6. Test</a></li>
|
<li><a href="#org9f43b3d">3.2.6. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfe5f70a">4. Combining radial and polynomial parts</a>
|
<li><a href="#org6b651e4">4. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb177076">4.0.1. Get</a></li>
|
<li><a href="#org6b17526">4.0.1. Get</a></li>
|
||||||
<li><a href="#orga04f341">4.0.2. Provide</a></li>
|
<li><a href="#orge19ec59">4.0.2. Provide</a></li>
|
||||||
<li><a href="#orga7af53f">4.0.3. Compute</a></li>
|
<li><a href="#orgf29ecf7">4.0.3. Compute</a></li>
|
||||||
<li><a href="#orgffbbf89">4.0.4. Test</a></li>
|
<li><a href="#org62b6a90">4.0.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -406,8 +406,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9a2516" class="outline-2">
|
<div id="outline-container-org127fef0" class="outline-2">
|
||||||
<h2 id="orgf9a2516"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org127fef0"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -679,8 +679,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
|||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd70bc4a" class="outline-3">
|
<div id="outline-container-orgaaecbc3" class="outline-3">
|
||||||
<h3 id="orgd70bc4a"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgaaecbc3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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> {
|
||||||
@ -753,8 +753,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfc136a4" class="outline-3">
|
<div id="outline-container-orgdf4d8d9" class="outline-3">
|
||||||
<h3 id="orgfc136a4"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgdf4d8d9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the AOs have been provided, the following
|
When all the data for the AOs have been provided, the following
|
||||||
@ -768,8 +768,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgacef441" class="outline-3">
|
<div id="outline-container-orgb7cbbfe" class="outline-3">
|
||||||
<h3 id="orgacef441"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgb7cbbfe"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -807,20 +807,20 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge2bab03" class="outline-3">
|
<div id="outline-container-orgc2440cc" class="outline-3">
|
||||||
<h3 id="orge2bab03"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
<h3 id="orgc2440cc"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org71b5a68" class="outline-2">
|
<div id="outline-container-org2beb13e" class="outline-2">
|
||||||
<h2 id="org71b5a68"><span class="section-number-2">2</span> Radial part</h2>
|
<h2 id="org2beb13e"><span class="section-number-2">2</span> Radial part</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4bbd485" class="outline-3">
|
<div id="outline-container-org1393f5e" class="outline-3">
|
||||||
<h3 id="org4bbd485"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
<h3 id="org1393f5e"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgcad1bdf" class="outline-3">
|
<div id="outline-container-orgf17f880" class="outline-3">
|
||||||
<h3 id="orgcad1bdf"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
<h3 id="orgf17f880"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||||
@ -1052,18 +1052,18 @@ Requirements
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8d107bb" class="outline-3">
|
<div id="outline-container-org01f3ab4" class="outline-3">
|
||||||
<h3 id="org8d107bb"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
<h3 id="org01f3ab4"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd023d83" class="outline-3">
|
<div id="outline-container-org85e2f61" class="outline-3">
|
||||||
<h3 id="orgd023d83"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
<h3 id="org85e2f61"><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>
|
||||||
<div id="outline-container-org1cf016f" class="outline-3">
|
<div id="outline-container-orgcbb807c" class="outline-3">
|
||||||
<h3 id="org1cf016f"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
<h3 id="orgcbb807c"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb2927a3" class="outline-4">
|
<div id="outline-container-org87101be" class="outline-4">
|
||||||
<h4 id="orgb2927a3"><span class="section-number-4">2.5.1</span> Get</h4>
|
<h4 id="org87101be"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1072,14 +1072,14 @@ Requirements
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfbd0669" class="outline-4">
|
<div id="outline-container-orgd6a8033" class="outline-4">
|
||||||
<h4 id="orgfbd0669"><span class="section-number-4">2.5.2</span> Provide</h4>
|
<h4 id="orgd6a8033"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4906bd2" class="outline-4">
|
<div id="outline-container-org44e5957" class="outline-4">
|
||||||
<h4 id="org4906bd2"><span class="section-number-4">2.5.3</span> Compute</h4>
|
<h4 id="org44e5957"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-3">
|
<div class="outline-text-4" id="text-2-5-3">
|
||||||
<table id="org0872fde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge92fdea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1223,12 +1223,12 @@ Requirements
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org84159a0" class="outline-4">
|
<div id="outline-container-org10707c9" class="outline-4">
|
||||||
<h4 id="org84159a0"><span class="section-number-4">2.5.4</span> Test</h4>
|
<h4 id="org10707c9"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org12eff54" class="outline-4">
|
<div id="outline-container-org28f9567" class="outline-4">
|
||||||
<h4 id="org12eff54"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
<h4 id="org28f9567"><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="outline-text-4" id="text-2-5-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">// <span style="color: #b22222;">m : walkers</span>
|
<pre class="src src-c">// <span style="color: #b22222;">m : walkers</span>
|
||||||
@ -1265,12 +1265,12 @@ k=0;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8077c4a" class="outline-3">
|
<div id="outline-container-org9cb12ed" class="outline-3">
|
||||||
<h3 id="org8077c4a"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
<h3 id="org9cb12ed"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1f9aaad" class="outline-4">
|
<div id="outline-container-org98e3166" class="outline-4">
|
||||||
<h4 id="org1f9aaad"><span class="section-number-4">2.6.1</span> Get</h4>
|
<h4 id="org98e3166"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-1">
|
<div class="outline-text-4" id="text-2-6-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1279,14 +1279,14 @@ k=0;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org581d78a" class="outline-4">
|
<div id="outline-container-org0d79dc9" class="outline-4">
|
||||||
<h4 id="org581d78a"><span class="section-number-4">2.6.2</span> Provide</h4>
|
<h4 id="org0d79dc9"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7d7f83d" class="outline-4">
|
<div id="outline-container-org33d0924" class="outline-4">
|
||||||
<h4 id="org7d7f83d"><span class="section-number-4">2.6.3</span> Compute</h4>
|
<h4 id="org33d0924"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-3">
|
<div class="outline-text-4" id="text-2-6-3">
|
||||||
<table id="org9d35127" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9fea9e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1518,14 +1518,14 @@ k=0;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68532f4" class="outline-4">
|
<div id="outline-container-orgf8528fa" class="outline-4">
|
||||||
<h4 id="org68532f4"><span class="section-number-4">2.6.4</span> Test</h4>
|
<h4 id="orgf8528fa"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8acae7d" class="outline-2">
|
<div id="outline-container-org9289300" class="outline-2">
|
||||||
<h2 id="org8acae7d"><span class="section-number-2">3</span> Polynomial part</h2>
|
<h2 id="org9289300"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Going from the atomic basis set to AOs implies a systematic
|
Going from the atomic basis set to AOs implies a systematic
|
||||||
@ -1545,8 +1545,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
|||||||
\end{eqnarray}
|
\end{eqnarray}
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a53367" class="outline-3">
|
<div id="outline-container-org1d131ec" class="outline-3">
|
||||||
<h3 id="org2a53367"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org1d131ec"><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">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||||
@ -1558,7 +1558,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org8cb3ad1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge5dc255" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1616,8 +1616,8 @@ the \(n\) points:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgefaeb6d" class="outline-4">
|
<div id="outline-container-org1868ec8" class="outline-4">
|
||||||
<h4 id="orgefaeb6d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org1868ec8"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1630,8 +1630,8 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org205467f" class="outline-4">
|
<div id="outline-container-org5a8cff5" class="outline-4">
|
||||||
<h4 id="org205467f"><span class="section-number-4">3.1.2</span> C Header</h4>
|
<h4 id="org5a8cff5"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
|
||||||
@ -1646,8 +1646,8 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3b977b5" class="outline-4">
|
<div id="outline-container-org2551410" class="outline-4">
|
||||||
<h4 id="org3b977b5"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="org2551410"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
||||||
@ -1698,15 +1698,15 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb9f14b4" class="outline-4">
|
<div id="outline-container-orgebd4201" class="outline-4">
|
||||||
<h4 id="orgb9f14b4"><span class="section-number-4">3.1.4</span> C interface</h4>
|
<h4 id="orgebd4201"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org028ecc8" class="outline-4">
|
<div id="outline-container-orgbfc2afc" class="outline-4">
|
||||||
<h4 id="org028ecc8"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
<h4 id="orgbfc2afc"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9f1ffa" class="outline-4">
|
<div id="outline-container-orgc6a7757" class="outline-4">
|
||||||
<h4 id="orgf9f1ffa"><span class="section-number-4">3.1.6</span> Test</h4>
|
<h4 id="orgc6a7757"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-6">
|
<div class="outline-text-4" id="text-3-1-6">
|
||||||
<div class="org-src-container">
|
<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)
|
<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)
|
||||||
@ -1757,8 +1757,8 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgba21cce" class="outline-3">
|
<div id="outline-container-orge7e102b" class="outline-3">
|
||||||
<h3 id="orgba21cce"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="orge7e102b"><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">
|
<div class="outline-text-3" id="text-3-2">
|
||||||
<p>
|
<p>
|
||||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||||
@ -1803,7 +1803,7 @@ Laplacians at a given point in space, of all polynomials with an
|
|||||||
angular momentum up to <code>lmax</code>.
|
angular momentum up to <code>lmax</code>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org9050b2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgba95da1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1882,8 +1882,8 @@ angular momentum up to <code>lmax</code>.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37e025e" class="outline-4">
|
<div id="outline-container-orgbeb38c9" class="outline-4">
|
||||||
<h4 id="org37e025e"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
<h4 id="orgbeb38c9"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-1">
|
<div class="outline-text-4" id="text-3-2-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1908,8 +1908,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9f14b3" class="outline-4">
|
<div id="outline-container-org6c88a9b" class="outline-4">
|
||||||
<h4 id="orgd9f14b3"><span class="section-number-4">3.2.2</span> C Header</h4>
|
<h4 id="org6c88a9b"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-2">
|
<div class="outline-text-4" id="text-3-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl</span> (
|
||||||
@ -1927,8 +1927,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc190714" class="outline-4">
|
<div id="outline-container-org3181122" class="outline-4">
|
||||||
<h4 id="orgc190714"><span class="section-number-4">3.2.3</span> Source</h4>
|
<h4 id="org3181122"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-3">
|
<div class="outline-text-4" id="text-3-2-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
||||||
@ -2062,16 +2062,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org01b83e2" class="outline-4">
|
<div id="outline-container-org9b91b18" class="outline-4">
|
||||||
<h4 id="org01b83e2"><span class="section-number-4">3.2.4</span> C interface</h4>
|
<h4 id="org9b91b18"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6ac38d8" class="outline-4">
|
<div id="outline-container-org40a9e35" class="outline-4">
|
||||||
<h4 id="org6ac38d8"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
<h4 id="org40a9e35"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4843f1f" class="outline-4">
|
<div id="outline-container-org9f43b3d" class="outline-4">
|
||||||
<h4 id="org4843f1f"><span class="section-number-4">3.2.6</span> Test</h4>
|
<h4 id="org9f43b3d"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-6">
|
<div class="outline-text-4" id="text-3-2-6">
|
||||||
<div class="org-src-container">
|
<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)
|
<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)
|
||||||
@ -2176,12 +2176,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfe5f70a" class="outline-2">
|
<div id="outline-container-org6b651e4" class="outline-2">
|
||||||
<h2 id="orgfe5f70a"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
<h2 id="org6b651e4"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb177076" class="outline-4">
|
<div id="outline-container-org6b17526" class="outline-4">
|
||||||
<h4 id="orgb177076"><span class="section-number-4">4.0.1</span> Get</h4>
|
<h4 id="org6b17526"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-4-0-1">
|
<div class="outline-text-4" id="text-4-0-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -2190,14 +2190,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga04f341" class="outline-4">
|
<div id="outline-container-orge19ec59" class="outline-4">
|
||||||
<h4 id="orga04f341"><span class="section-number-4">4.0.2</span> Provide</h4>
|
<h4 id="orge19ec59"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga7af53f" class="outline-4">
|
<div id="outline-container-orgf29ecf7" class="outline-4">
|
||||||
<h4 id="orga7af53f"><span class="section-number-4">4.0.3</span> Compute</h4>
|
<h4 id="orgf29ecf7"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-4-0-3">
|
<div class="outline-text-4" id="text-4-0-3">
|
||||||
<table id="orgc0f0ca3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org39a3a7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2473,14 +2473,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgffbbf89" class="outline-4">
|
<div id="outline-container-org62b6a90" class="outline-4">
|
||||||
<h4 id="orgffbbf89"><span class="section-number-4">4.0.4</span> Test</h4>
|
<h4 id="org62b6a90"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Context</title>
|
<title>Context</title>
|
||||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org80ac827">1. Context handling</a>
|
<li><a href="#org62be99d">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5dd1b6b">1.1. Data structure</a></li>
|
<li><a href="#orgd71aa32">1.1. Data structure</a></li>
|
||||||
<li><a href="#org87cec13">1.2. Creation</a></li>
|
<li><a href="#org3538025">1.2. Creation</a></li>
|
||||||
<li><a href="#org5c454c6">1.3. Locking</a></li>
|
<li><a href="#org24894b7">1.3. Locking</a></li>
|
||||||
<li><a href="#orga880407">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#orga596cf4">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#orgc279cb8">1.5. Destroy</a></li>
|
<li><a href="#org5c223f4">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org80ac827" class="outline-2">
|
<div id="outline-container-org62be99d" class="outline-2">
|
||||||
<h2 id="org80ac827"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="org62be99d"><span class="section-number-2">1</span> Context handling</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The context variable is a handle for the state of the library,
|
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>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org15c05b0"><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="org6640273"><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
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5dd1b6b" class="outline-3">
|
<div id="outline-container-orgd71aa32" class="outline-3">
|
||||||
<h3 id="org5dd1b6b"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgd71aa32"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
The context keeps a ``date'' that allows to check which data needs
|
The context keeps a ``date'' that allows to check which data needs
|
||||||
@ -367,7 +367,7 @@ coordinates are updated.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
When a new element is added to the context, the functions
|
When a new element is added to the context, the functions
|
||||||
<a href="#org87cec13">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgc279cb8">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orga880407">qmckl<sub>context</sub><sub>copy</sub></a>
|
<a href="#org3538025">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org5c223f4">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orga596cf4">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||||
should be updated inorder to make deep copies.
|
should be updated inorder to make deep copies.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org87cec13" class="outline-3">
|
<div id="outline-container-org3538025" class="outline-3">
|
||||||
<h3 id="org87cec13"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="org3538025"><span class="section-number-3">1.2</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5c454c6" class="outline-3">
|
<div id="outline-container-org24894b7" class="outline-3">
|
||||||
<h3 id="org5c454c6"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="org24894b7"><span class="section-number-3">1.3</span> Locking</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
For thread safety, the context may be locked/unlocked. The lock is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga880407" class="outline-3">
|
<div id="outline-container-orga596cf4" class="outline-3">
|
||||||
<h3 id="orga880407"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="orga596cf4"><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">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
<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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc279cb8" class="outline-3">
|
<div id="outline-container-org5c223f4" class="outline-3">
|
||||||
<h3 id="orgc279cb8"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org5c223f4"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Inter-particle distances</title>
|
<title>Inter-particle distances</title>
|
||||||
@ -333,50 +333,50 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org78a9719">1. Squared distance</a>
|
<li><a href="#org4bab8cc">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org865c244">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org80d8f29">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd40a98f">1.1.1. Requirements</a></li>
|
<li><a href="#org1096113">1.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgd20e8b5">1.1.2. C header</a></li>
|
<li><a href="#orga047aa9">1.1.2. C header</a></li>
|
||||||
<li><a href="#org809128c">1.1.3. Source</a></li>
|
<li><a href="#orgde4ad25">1.1.3. Source</a></li>
|
||||||
<li><a href="#org68fcbf3">1.1.4. Performance</a></li>
|
<li><a href="#orge4bbe60">1.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3768ff2">2. Distance</a>
|
<li><a href="#orgdb6b28b">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3fe8be4">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#orga275046">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7e1ef1b">2.1.1. Requirements</a></li>
|
<li><a href="#org275bba0">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org12c5329">2.1.2. C header</a></li>
|
<li><a href="#orgf666d5b">2.1.2. C header</a></li>
|
||||||
<li><a href="#org56f7326">2.1.3. Source</a></li>
|
<li><a href="#orgbe5e11b">2.1.3. Source</a></li>
|
||||||
<li><a href="#orgc486776">2.1.4. Performance</a></li>
|
<li><a href="#orge0d819c">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org65fdf72">3. Rescaled Distance</a>
|
<li><a href="#org1becef5">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6ef78ee">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org7e5569a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8145e60">3.1.1. Requirements</a></li>
|
<li><a href="#orgd37dba8">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org457f983">3.1.2. C header</a></li>
|
<li><a href="#org8849fd2">3.1.2. C header</a></li>
|
||||||
<li><a href="#org54c2e74">3.1.3. Source</a></li>
|
<li><a href="#orgbbdb826">3.1.3. Source</a></li>
|
||||||
<li><a href="#org15fa802">3.1.4. Performance</a></li>
|
<li><a href="#orga26f926">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcc11322">4. Rescaled Distance Derivatives</a>
|
<li><a href="#orge98a03e">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8da9138">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
<li><a href="#org9115ff3">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd6c7711">4.1.1. Requirements</a></li>
|
<li><a href="#org7bffaef">4.1.1. Requirements</a></li>
|
||||||
<li><a href="#org604a336">4.1.2. C header</a></li>
|
<li><a href="#orgcc1f0fd">4.1.2. C header</a></li>
|
||||||
<li><a href="#org6b8e307">4.1.3. Source</a></li>
|
<li><a href="#org96eae47">4.1.3. Source</a></li>
|
||||||
<li><a href="#orgc5756ba">4.1.4. Performance</a></li>
|
<li><a href="#org8a596b5">4.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -385,12 +385,12 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org78a9719" class="outline-2">
|
<div id="outline-container-org4bab8cc" class="outline-2">
|
||||||
<h2 id="org78a9719"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org4bab8cc"><span class="section-number-2">1</span> Squared distance</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org865c244" class="outline-3">
|
<div id="outline-container-org80d8f29" class="outline-3">
|
||||||
<h3 id="org865c244"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org80d8f29"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
<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>
|
</p>
|
||||||
|
|
||||||
<table id="org5eaf5d9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org13ebb02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -496,8 +496,8 @@ between all pairs of points in two sets, one point within each set:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd40a98f" class="outline-4">
|
<div id="outline-container-org1096113" class="outline-4">
|
||||||
<h4 id="orgd40a98f"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
<h4 id="org1096113"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd20e8b5" class="outline-4">
|
<div id="outline-container-orga047aa9" class="outline-4">
|
||||||
<h4 id="orgd20e8b5"><span class="section-number-4">1.1.2</span> C header</h4>
|
<h4 id="orga047aa9"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-2">
|
<div class="outline-text-4" id="text-1-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||||
@ -536,8 +536,8 @@ between all pairs of points in two sets, one point within each set:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org809128c" class="outline-4">
|
<div id="outline-container-orgde4ad25" class="outline-4">
|
||||||
<h4 id="org809128c"><span class="section-number-4">1.1.3</span> Source</h4>
|
<h4 id="orgde4ad25"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-3">
|
<div class="outline-text-4" id="text-1-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68fcbf3" class="outline-4">
|
<div id="outline-container-orge4bbe60" class="outline-4">
|
||||||
<h4 id="org68fcbf3"><span class="section-number-4">1.1.4</span> Performance</h4>
|
<h4 id="orge4bbe60"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-4">
|
<div class="outline-text-4" id="text-1-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||||
@ -683,12 +683,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org3768ff2" class="outline-2">
|
<div id="outline-container-orgdb6b28b" class="outline-2">
|
||||||
<h2 id="org3768ff2"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="orgdb6b28b"><span class="section-number-2">2</span> Distance</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org3fe8be4" class="outline-3">
|
<div id="outline-container-orga275046" class="outline-3">
|
||||||
<h3 id="org3fe8be4"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="orga275046"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
<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.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgf548432" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfca8f3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -799,8 +799,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7e1ef1b" class="outline-4">
|
<div id="outline-container-org275bba0" class="outline-4">
|
||||||
<h4 id="org7e1ef1b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org275bba0"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org12c5329" class="outline-4">
|
<div id="outline-container-orgf666d5b" class="outline-4">
|
||||||
<h4 id="org12c5329"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orgf666d5b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||||
@ -839,8 +839,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org56f7326" class="outline-4">
|
<div id="outline-container-orgbe5e11b" class="outline-4">
|
||||||
<h4 id="org56f7326"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="orgbe5e11b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc486776" class="outline-4">
|
<div id="outline-container-orge0d819c" class="outline-4">
|
||||||
<h4 id="orgc486776"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="orge0d819c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org65fdf72" class="outline-2">
|
<div id="outline-container-org1becef5" class="outline-2">
|
||||||
<h2 id="org65fdf72"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org1becef5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6ef78ee" class="outline-3">
|
<div id="outline-container-org7e5569a" class="outline-3">
|
||||||
<h3 id="org6ef78ee"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org7e5569a"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
<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.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgbe0a7b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3c9b486" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1141,8 +1141,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8145e60" class="outline-4">
|
<div id="outline-container-orgd37dba8" class="outline-4">
|
||||||
<h4 id="org8145e60"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="orgd37dba8"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org457f983" class="outline-4">
|
<div id="outline-container-org8849fd2" class="outline-4">
|
||||||
<h4 id="org457f983"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org8849fd2"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||||
@ -1182,8 +1182,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org54c2e74" class="outline-4">
|
<div id="outline-container-orgbbdb826" class="outline-4">
|
||||||
<h4 id="org54c2e74"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="orgbbdb826"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org15fa802" class="outline-4">
|
<div id="outline-container-orga26f926" class="outline-4">
|
||||||
<h4 id="org15fa802"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="orga26f926"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgcc11322" class="outline-2">
|
<div id="outline-container-orge98a03e" class="outline-2">
|
||||||
<h2 id="orgcc11322"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="orge98a03e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8da9138" class="outline-3">
|
<div id="outline-container-org9115ff3" class="outline-3">
|
||||||
<h3 id="org8da9138"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
<h3 id="org9115ff3"><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">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
<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.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org8958031" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge489190" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1535,8 +1535,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd6c7711" class="outline-4">
|
<div id="outline-container-org7bffaef" class="outline-4">
|
||||||
<h4 id="orgd6c7711"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
<h4 id="org7bffaef"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-1">
|
<div class="outline-text-4" id="text-4-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org604a336" class="outline-4">
|
<div id="outline-container-orgcc1f0fd" class="outline-4">
|
||||||
<h4 id="org604a336"><span class="section-number-4">4.1.2</span> C header</h4>
|
<h4 id="orgcc1f0fd"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-2">
|
<div class="outline-text-4" id="text-4-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b8e307" class="outline-4">
|
<div id="outline-container-org96eae47" class="outline-4">
|
||||||
<h4 id="org6b8e307"><span class="section-number-4">4.1.3</span> Source</h4>
|
<h4 id="org96eae47"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-3">
|
<div class="outline-text-4" id="text-4-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc5756ba" class="outline-4">
|
<div id="outline-container-org8a596b5" class="outline-4">
|
||||||
<h4 id="orgc5756ba"><span class="section-number-4">4.1.4</span> Performance</h4>
|
<h4 id="org8a596b5"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-4">
|
<div class="outline-text-4" id="text-4-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Electrons</title>
|
<title>Electrons</title>
|
||||||
@ -333,63 +333,63 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge111413">1. Context</a>
|
<li><a href="#org1cfc1fb">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9863a5a">1.1. Data structure</a></li>
|
<li><a href="#orgbc31474">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgbe4b9bc">1.2. Access functions</a>
|
<li><a href="#orgdbe2935">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge4b5182">1.2.1. Number of electrons</a></li>
|
<li><a href="#org3f0bca8">1.2.1. Number of electrons</a></li>
|
||||||
<li><a href="#org2445749">1.2.2. Number of walkers</a></li>
|
<li><a href="#org58f9387">1.2.2. Number of walkers</a></li>
|
||||||
<li><a href="#orgbd9bbfc">1.2.3. Scaling factors Kappa</a></li>
|
<li><a href="#orge5395e3">1.2.3. Scaling factors Kappa</a></li>
|
||||||
<li><a href="#orge0e2efe">1.2.4. Electron coordinates</a></li>
|
<li><a href="#orgec5bcda">1.2.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org90a0605">1.3. Initialization functions</a></li>
|
<li><a href="#orgfb5c333">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org69dcb94">1.4. Test</a></li>
|
<li><a href="#orga51fa32">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8d73afc">2. Computation</a>
|
<li><a href="#org7ac8942">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb28442f">2.1. Electron-electron distances</a>
|
<li><a href="#org51daa21">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc85ae09">2.1.1. Get</a></li>
|
<li><a href="#org467ca2f">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgf1d4e54">2.1.2. Compute</a></li>
|
<li><a href="#orge984dbb">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org03c5f86">2.1.3. Test</a></li>
|
<li><a href="#org682a88d">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgefc1168">2.2. Electron-electron rescaled distances</a>
|
<li><a href="#org2e78ffe">2.2. Electron-electron rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6118ab5">2.2.1. Get</a></li>
|
<li><a href="#org8f9464c">2.2.1. Get</a></li>
|
||||||
<li><a href="#org0a5e259">2.2.2. Compute</a></li>
|
<li><a href="#org215a851">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org39719bd">2.2.3. Test</a></li>
|
<li><a href="#org7f43d1f">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7f2e257">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
<li><a href="#orgdf4c552">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org288be4e">2.3.1. Get</a></li>
|
<li><a href="#org9d0d6db">2.3.1. Get</a></li>
|
||||||
<li><a href="#org1e674e7">2.3.2. Compute</a></li>
|
<li><a href="#org5a74b66">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org53cb814">2.3.3. Test</a></li>
|
<li><a href="#orgc9817b2">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org66f654a">2.4. Electron-nucleus distances</a>
|
<li><a href="#orgecb1125">2.4. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb1323c6">2.4.1. Get</a></li>
|
<li><a href="#org802ea7d">2.4.1. Get</a></li>
|
||||||
<li><a href="#org35f0b08">2.4.2. Compute</a></li>
|
<li><a href="#orgedd0d3c">2.4.2. Compute</a></li>
|
||||||
<li><a href="#orge798b72">2.4.3. Test</a></li>
|
<li><a href="#orgded20b9">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb66928b">2.5. Electron-nucleus rescaled distances</a>
|
<li><a href="#org6abbe5c">2.5. Electron-nucleus rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2d762a5">2.5.1. Get</a></li>
|
<li><a href="#orgbb0f8a6">2.5.1. Get</a></li>
|
||||||
<li><a href="#org948b55b">2.5.2. Compute</a></li>
|
<li><a href="#orgd1cbf12">2.5.2. Compute</a></li>
|
||||||
<li><a href="#org72a0ef9">2.5.3. Test</a></li>
|
<li><a href="#org92c224e">2.5.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0ea0c85">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
<li><a href="#orgc8fe80e">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga9bca1a">2.6.1. Get</a></li>
|
<li><a href="#org8ada5c2">2.6.1. Get</a></li>
|
||||||
<li><a href="#orgd392b93">2.6.2. Compute</a></li>
|
<li><a href="#orgf6f5bf5">2.6.2. Compute</a></li>
|
||||||
<li><a href="#orgdbc9d8d">2.6.3. Test</a></li>
|
<li><a href="#orge955d9d">2.6.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -398,8 +398,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge111413" class="outline-2">
|
<div id="outline-container-org1cfc1fb" class="outline-2">
|
||||||
<h2 id="orge111413"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org1cfc1fb"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -557,8 +557,8 @@ The following data stored in the context:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9863a5a" class="outline-3">
|
<div id="outline-container-orgbc31474" class="outline-3">
|
||||||
<h3 id="org9863a5a"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgbc31474"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbe4b9bc" class="outline-3">
|
<div id="outline-container-orgdbe2935" class="outline-3">
|
||||||
<h3 id="orgbe4b9bc"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgdbe2935"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge4b5182" class="outline-4">
|
<div id="outline-container-org3f0bca8" class="outline-4">
|
||||||
<h4 id="orge4b5182"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
<h4 id="org3f0bca8"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2445749" class="outline-4">
|
<div id="outline-container-org58f9387" class="outline-4">
|
||||||
<h4 id="org2445749"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
<h4 id="org58f9387"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-2">
|
<div class="outline-text-4" id="text-1-2-2">
|
||||||
<p>
|
<p>
|
||||||
A walker is a set of electron coordinates that are arguments of
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbd9bbfc" class="outline-4">
|
<div id="outline-container-orge5395e3" class="outline-4">
|
||||||
<h4 id="orgbd9bbfc"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
<h4 id="orge5395e3"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge0e2efe" class="outline-4">
|
<div id="outline-container-orgec5bcda" class="outline-4">
|
||||||
<h4 id="orge0e2efe"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
<h4 id="orgec5bcda"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-4">
|
<div class="outline-text-4" id="text-1-2-4">
|
||||||
<p>
|
<p>
|
||||||
Returns the current electron coordinates. The pointer is assumed
|
Returns the current electron coordinates. The pointer is assumed
|
||||||
@ -709,8 +709,8 @@ The order of the indices is:
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org90a0605" class="outline-3">
|
<div id="outline-container-orgfb5c333" class="outline-3">
|
||||||
<h3 id="org90a0605"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgfb5c333"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the data relative to the electrons in the context, the
|
To set the data relative to the electrons in the context, the
|
||||||
@ -797,8 +797,8 @@ in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org69dcb94" class="outline-3">
|
<div id="outline-container-orga51fa32" class="outline-3">
|
||||||
<h3 id="org69dcb94"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orga51fa32"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8d73afc" class="outline-2">
|
<div id="outline-container-org7ac8942" class="outline-2">
|
||||||
<h2 id="org8d73afc"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org7ac8942"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -918,12 +918,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb28442f" class="outline-3">
|
<div id="outline-container-org51daa21" class="outline-3">
|
||||||
<h3 id="orgb28442f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org51daa21"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc85ae09" class="outline-4">
|
<div id="outline-container-org467ca2f" class="outline-4">
|
||||||
<h4 id="orgc85ae09"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org467ca2f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf1d4e54" class="outline-4">
|
<div id="outline-container-orge984dbb" class="outline-4">
|
||||||
<h4 id="orgf1d4e54"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orge984dbb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="org0d209ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf117b1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1031,8 +1031,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org03c5f86" class="outline-4">
|
<div id="outline-container-org682a88d" class="outline-4">
|
||||||
<h4 id="org03c5f86"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org682a88d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<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>));
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgefc1168" class="outline-3">
|
<div id="outline-container-org2e78ffe" class="outline-3">
|
||||||
<h3 id="orgefc1168"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
<h3 id="org2e78ffe"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
<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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6118ab5" class="outline-4">
|
<div id="outline-container-org8f9464c" class="outline-4">
|
||||||
<h4 id="org6118ab5"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org8f9464c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a5e259" class="outline-4">
|
<div id="outline-container-org215a851" class="outline-4">
|
||||||
<h4 id="org0a5e259"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org215a851"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<table id="org88ee496" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org207ac86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1203,8 +1203,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org39719bd" class="outline-4">
|
<div id="outline-container-org7f43d1f" class="outline-4">
|
||||||
<h4 id="org39719bd"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org7f43d1f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<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>));
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7f2e257" class="outline-3">
|
<div id="outline-container-orgdf4c552" class="outline-3">
|
||||||
<h3 id="org7f2e257"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
<h3 id="orgdf4c552"><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">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org288be4e" class="outline-4">
|
<div id="outline-container-org9d0d6db" class="outline-4">
|
||||||
<h4 id="org288be4e"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org9d0d6db"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1e674e7" class="outline-4">
|
<div id="outline-container-org5a74b66" class="outline-4">
|
||||||
<h4 id="org1e674e7"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org5a74b66"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<table id="orgea06ed2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0421dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1369,8 +1369,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org53cb814" class="outline-4">
|
<div id="outline-container-orgc9817b2" class="outline-4">
|
||||||
<h4 id="org53cb814"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orgc9817b2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<div class="org-src-container">
|
<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>));
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66f654a" class="outline-3">
|
<div id="outline-container-orgecb1125" class="outline-3">
|
||||||
<h3 id="org66f654a"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
<h3 id="orgecb1125"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb1323c6" class="outline-4">
|
<div id="outline-container-org802ea7d" class="outline-4">
|
||||||
<h4 id="orgb1323c6"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org802ea7d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org35f0b08" class="outline-4">
|
<div id="outline-container-orgedd0d3c" class="outline-4">
|
||||||
<h4 id="org35f0b08"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="orgedd0d3c"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-2">
|
<div class="outline-text-4" id="text-2-4-2">
|
||||||
<table id="orge3ada70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4409cb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1539,8 +1539,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge798b72" class="outline-4">
|
<div id="outline-container-orgded20b9" class="outline-4">
|
||||||
<h4 id="orge798b72"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="orgded20b9"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-3">
|
<div class="outline-text-4" id="text-2-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -1588,8 +1588,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb66928b" class="outline-3">
|
<div id="outline-container-org6abbe5c" class="outline-3">
|
||||||
<h3 id="orgb66928b"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
<h3 id="org6abbe5c"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
<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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d762a5" class="outline-4">
|
<div id="outline-container-orgbb0f8a6" class="outline-4">
|
||||||
<h4 id="org2d762a5"><span class="section-number-4">2.5.1</span> Get</h4>
|
<h4 id="orgbb0f8a6"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org948b55b" class="outline-4">
|
<div id="outline-container-orgd1cbf12" class="outline-4">
|
||||||
<h4 id="org948b55b"><span class="section-number-4">2.5.2</span> Compute</h4>
|
<h4 id="orgd1cbf12"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-2">
|
<div class="outline-text-4" id="text-2-5-2">
|
||||||
<table id="orgf248db5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org70e2f15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1752,8 +1752,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org72a0ef9" class="outline-4">
|
<div id="outline-container-org92c224e" class="outline-4">
|
||||||
<h4 id="org72a0ef9"><span class="section-number-4">2.5.3</span> Test</h4>
|
<h4 id="org92c224e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-3">
|
<div class="outline-text-4" id="text-2-5-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -1801,8 +1801,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0ea0c85" class="outline-3">
|
<div id="outline-container-orgc8fe80e" class="outline-3">
|
||||||
<h3 id="org0ea0c85"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
<h3 id="orgc8fe80e"><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">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga9bca1a" class="outline-4">
|
<div id="outline-container-org8ada5c2" class="outline-4">
|
||||||
<h4 id="orga9bca1a"><span class="section-number-4">2.6.1</span> Get</h4>
|
<h4 id="org8ada5c2"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-1">
|
<div class="outline-text-4" id="text-2-6-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd392b93" class="outline-4">
|
<div id="outline-container-orgf6f5bf5" class="outline-4">
|
||||||
<h4 id="orgd392b93"><span class="section-number-4">2.6.2</span> Compute</h4>
|
<h4 id="orgf6f5bf5"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-2">
|
<div class="outline-text-4" id="text-2-6-2">
|
||||||
<table id="org81ceedf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7a4f968" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1960,8 +1960,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdbc9d8d" class="outline-4">
|
<div id="outline-container-orge955d9d" class="outline-4">
|
||||||
<h4 id="orgdbc9d8d"><span class="section-number-4">2.6.3</span> Test</h4>
|
<h4 id="orge955d9d"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-3">
|
<div class="outline-text-4" id="text-2-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -2016,7 +2016,7 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Error handling</title>
|
<title>Error handling</title>
|
||||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org424d0ef">1. Decoding errors</a></li>
|
<li><a href="#orgaa759fe">1. Decoding errors</a></li>
|
||||||
<li><a href="#orgb203ab9">2. Data structure in context</a></li>
|
<li><a href="#orga4a9075">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgf0d6951">3. Updating errors in the context</a></li>
|
<li><a href="#org6f33a98">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#orgf5814a8">4. Get the error</a></li>
|
<li><a href="#org1afea16">4. Get the error</a></li>
|
||||||
<li><a href="#org9be77b3">5. Failing</a></li>
|
<li><a href="#org0ed6385">5. Failing</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org424d0ef" class="outline-2">
|
<div id="outline-container-orgaa759fe" class="outline-2">
|
||||||
<h2 id="org424d0ef"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="orgaa759fe"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb203ab9" class="outline-2">
|
<div id="outline-container-orga4a9075" class="outline-2">
|
||||||
<h2 id="orgb203ab9"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orga4a9075"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The strings are declared with a maximum fixed size to avoid
|
The strings are declared with a maximum fixed size to avoid
|
||||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf0d6951" class="outline-2">
|
<div id="outline-container-org6f33a98" class="outline-2">
|
||||||
<h2 id="orgf0d6951"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org6f33a98"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf5814a8" class="outline-2">
|
<div id="outline-container-org1afea16" class="outline-2">
|
||||||
<h2 id="orgf5814a8"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org1afea16"><span class="section-number-2">4</span> Get the error</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
Upon error, the error type and message can be obtained from the
|
Upon error, the error type and message can be obtained from the
|
||||||
@ -564,8 +564,8 @@ function name and message is mandatory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9be77b3" class="outline-2">
|
<div id="outline-container-org0ed6385" class="outline-2">
|
||||||
<h2 id="org9be77b3"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org0ed6385"><span class="section-number-2">5</span> Failing</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
<p>
|
<p>
|
||||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||||
@ -628,7 +628,7 @@ For example, this function can be used as
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
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|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Jastrow Factor</title>
|
<title>Jastrow Factor</title>
|
||||||
@ -333,100 +333,100 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3e1db46">1. Context</a>
|
<li><a href="#org6a41bc0">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org844350a">1.1. Data structure</a></li>
|
<li><a href="#orgf3d1351">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgbd8ee3b">1.2. Access functions</a></li>
|
<li><a href="#orgc08638d">1.2. Access functions</a></li>
|
||||||
<li><a href="#org16aeae8">1.3. Initialization functions</a></li>
|
<li><a href="#orgee54b91">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org3256f86">1.4. Test</a></li>
|
<li><a href="#org9208a5b">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org613068d">2. Computation</a>
|
<li><a href="#org190a9a9">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7921d01">2.1. Asymptotic component for \(f_{ee}\)</a>
|
<li><a href="#org9a715e9">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org888246c">2.1.1. Get</a></li>
|
<li><a href="#orgb71db71">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgfa91369">2.1.2. Compute</a></li>
|
<li><a href="#orge8f9255">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgef7c93a">2.1.3. Test</a></li>
|
<li><a href="#org77c8ad9">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcfce409">2.2. Electron-electron component \(f_{ee}\)</a>
|
<li><a href="#orgdd65128">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org744a0ba">2.2.1. Get</a></li>
|
<li><a href="#org4b4ff3e">2.2.1. Get</a></li>
|
||||||
<li><a href="#org84bbcdc">2.2.2. Compute</a></li>
|
<li><a href="#orgac8d11e">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgb3be324">2.2.3. Test</a></li>
|
<li><a href="#orga09cae6">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org443cedb">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
<li><a href="#orga04e130">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org500dd2a">2.3.1. Get</a></li>
|
<li><a href="#org82337c0">2.3.1. Get</a></li>
|
||||||
<li><a href="#org81717dc">2.3.2. Compute</a></li>
|
<li><a href="#orgc03fad7">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org47fd9b7">2.3.3. Test</a></li>
|
<li><a href="#org392d358">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org11309f7">2.4. Electron-nucleus component \(f_{en}\)</a>
|
<li><a href="#org270c954">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org51764f4">2.4.1. Get</a></li>
|
<li><a href="#org83b8e4a">2.4.1. Get</a></li>
|
||||||
<li><a href="#org67946c8">2.4.2. Compute</a></li>
|
<li><a href="#orga31b8bc">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org5bfec52">2.4.3. Test</a></li>
|
<li><a href="#orgdea1258">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge63e36d">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
<li><a href="#orge2a3904">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb885980">2.5.1. Get</a></li>
|
<li><a href="#orgadeb5be">2.5.1. Get</a></li>
|
||||||
<li><a href="#org78e0b3d">2.5.2. Compute</a></li>
|
<li><a href="#org35783de">2.5.2. Compute</a></li>
|
||||||
<li><a href="#org2fe500f">2.5.3. Test</a></li>
|
<li><a href="#orgc35b562">2.5.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3aad738">2.6. Electron-electron rescaled distances for each order</a>
|
<li><a href="#orgc9ce93a">2.6. Electron-electron rescaled distances for each order</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org75652df">2.6.1. Get</a></li>
|
<li><a href="#org43b308a">2.6.1. Get</a></li>
|
||||||
<li><a href="#org0b927a3">2.6.2. Compute</a></li>
|
<li><a href="#org2582019">2.6.2. Compute</a></li>
|
||||||
<li><a href="#orga141c58">2.6.3. Test</a></li>
|
<li><a href="#orgc1202d8">2.6.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd73268a">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
<li><a href="#org9eca90e">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgda12845">2.7.1. Get</a></li>
|
<li><a href="#org323cff9">2.7.1. Get</a></li>
|
||||||
<li><a href="#orga6f390a">2.7.2. Compute</a></li>
|
<li><a href="#orgc6513e9">2.7.2. Compute</a></li>
|
||||||
<li><a href="#orgc7abd9b">2.7.3. Test</a></li>
|
<li><a href="#orga40fc29">2.7.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4dd1132">2.8. Electron-nucleus rescaled distances for each order</a>
|
<li><a href="#orgf96bd6d">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgead7dee">2.8.1. Get</a></li>
|
<li><a href="#orgd9a1957">2.8.1. Get</a></li>
|
||||||
<li><a href="#orgd03bfde">2.8.2. Compute</a></li>
|
<li><a href="#org6b9181d">2.8.2. Compute</a></li>
|
||||||
<li><a href="#org2eac056">2.8.3. Test</a></li>
|
<li><a href="#org77fe289">2.8.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org286bb83">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
<li><a href="#orgb226874">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6a966a0">2.9.1. Get</a></li>
|
<li><a href="#org60486f3">2.9.1. Get</a></li>
|
||||||
<li><a href="#orgaf322be">2.9.2. Compute</a></li>
|
<li><a href="#orgf3ec23b">2.9.2. Compute</a></li>
|
||||||
<li><a href="#org3264247">2.9.3. Test</a></li>
|
<li><a href="#orgd37855f">2.9.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd221b2a">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
<li><a href="#org2171179">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6387a97">2.10.1. Get</a></li>
|
<li><a href="#orgd1fbe4f">2.10.1. Get</a></li>
|
||||||
<li><a href="#orgc28c769">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
<li><a href="#orgd77a5c0">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||||
<li><a href="#org9c88efc">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
<li><a href="#orgb20ad39">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||||
<li><a href="#org2d00297">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
<li><a href="#org079edbe">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||||
<li><a href="#org6272a7a">2.10.5. Test</a></li>
|
<li><a href="#org6c1f020">2.10.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc4bda97">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
<li><a href="#orgf9b305c">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb772728">2.11.1. Get</a></li>
|
<li><a href="#org9450821">2.11.1. Get</a></li>
|
||||||
<li><a href="#orgfea0d5b">2.11.2. Compute</a></li>
|
<li><a href="#orgf552928">2.11.2. Compute</a></li>
|
||||||
<li><a href="#org04c5d11">2.11.3. Test</a></li>
|
<li><a href="#orgb40283d">2.11.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgea3a972">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
<li><a href="#org7e70a9c">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org971c67b">2.12.1. Get</a></li>
|
<li><a href="#org3cdb7bd">2.12.1. Get</a></li>
|
||||||
<li><a href="#org2373175">2.12.2. Compute</a></li>
|
<li><a href="#orge330553">2.12.2. Compute</a></li>
|
||||||
<li><a href="#org67b8283">2.12.3. Test</a></li>
|
<li><a href="#orgcdf3b07">2.12.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e1db46" class="outline-2">
|
<div id="outline-container-org6a41bc0" class="outline-2">
|
||||||
<h2 id="org3e1db46"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org6a41bc0"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgab04989" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc41688c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -734,7 +734,7 @@ For H2O we have the following data:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org7028791"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
<pre class="src src-python" id="org9a8041a"><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;">elec_num</span> = 10
|
||||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||||
@ -884,8 +884,8 @@ For H2O we have the following data:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org844350a" class="outline-3">
|
<div id="outline-container-orgf3d1351" class="outline-3">
|
||||||
<h3 id="org844350a"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgf3d1351"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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>{
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbd8ee3b" class="outline-3">
|
<div id="outline-container-orgc08638d" class="outline-3">
|
||||||
<h3 id="orgbd8ee3b"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgc08638d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
Along with these core functions, calculation of the jastrow factor
|
Along with these core functions, calculation of the jastrow factor
|
||||||
@ -993,8 +993,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org16aeae8" class="outline-3">
|
<div id="outline-container-orgee54b91" class="outline-3">
|
||||||
<h3 id="org16aeae8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgee54b91"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3256f86" class="outline-3">
|
<div id="outline-container-org9208a5b" class="outline-3">
|
||||||
<h3 id="org3256f86"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org9208a5b"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org613068d" class="outline-2">
|
<div id="outline-container-org190a9a9" class="outline-2">
|
||||||
<h2 id="org613068d"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org190a9a9"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -1210,8 +1210,8 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7921d01" class="outline-3">
|
<div id="outline-container-org9a715e9" class="outline-3">
|
||||||
<h3 id="org7921d01"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
<h3 id="org9a715e9"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
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>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org888246c" class="outline-4">
|
<div id="outline-container-orgb71db71" class="outline-4">
|
||||||
<h4 id="org888246c"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgb71db71"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfa91369" class="outline-4">
|
<div id="outline-container-orge8f9255" class="outline-4">
|
||||||
<h4 id="orgfa91369"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orge8f9255"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="org0a3277f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1622f8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1344,8 +1344,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgef7c93a" class="outline-4">
|
<div id="outline-container-org77c8ad9" class="outline-4">
|
||||||
<h4 id="orgef7c93a"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org77c8ad9"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
asym_one : 0.43340325572525706
|
asym_one : 0.43340325572525706
|
||||||
@ -1402,8 +1402,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcfce409" class="outline-3">
|
<div id="outline-container-orgdd65128" class="outline-3">
|
||||||
<h3 id="orgcfce409"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
<h3 id="orgdd65128"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||||
@ -1418,8 +1418,8 @@ 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-org744a0ba" class="outline-4">
|
<div id="outline-container-org4b4ff3e" class="outline-4">
|
||||||
<h4 id="org744a0ba"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org4b4ff3e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1428,10 +1428,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org84bbcdc" class="outline-4">
|
<div id="outline-container-orgac8d11e" class="outline-4">
|
||||||
<h4 id="org84bbcdc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orgac8d11e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<table id="org742e1eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org97bde2f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1598,8 +1598,8 @@ 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-orgb3be324" class="outline-4">
|
<div id="outline-container-orga09cae6" class="outline-4">
|
||||||
<h4 id="orgb3be324"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orga09cae6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -1617,8 +1617,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org443cedb" class="outline-3">
|
<div id="outline-container-orga04e130" class="outline-3">
|
||||||
<h3 id="org443cedb"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
<h3 id="orga04e130"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||||
@ -1633,8 +1633,8 @@ TODO: Add equation
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org500dd2a" class="outline-4">
|
<div id="outline-container-org82337c0" class="outline-4">
|
||||||
<h4 id="org500dd2a"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org82337c0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1643,10 +1643,10 @@ TODO: Add equation
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org81717dc" class="outline-4">
|
<div id="outline-container-orgc03fad7" class="outline-4">
|
||||||
<h4 id="org81717dc"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="orgc03fad7"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<table id="org341f589" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org75175d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1853,8 +1853,8 @@ TODO: Add equation
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org47fd9b7" class="outline-4">
|
<div id="outline-container-org392d358" class="outline-4">
|
||||||
<h4 id="org47fd9b7"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org392d358"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -1876,8 +1876,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org11309f7" class="outline-3">
|
<div id="outline-container-org270c954" class="outline-3">
|
||||||
<h3 id="org11309f7"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
<h3 id="org270c954"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||||
@ -1892,8 +1892,8 @@ 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-org51764f4" class="outline-4">
|
<div id="outline-container-org83b8e4a" class="outline-4">
|
||||||
<h4 id="org51764f4"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org83b8e4a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -1902,10 +1902,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org67946c8" class="outline-4">
|
<div id="outline-container-orga31b8bc" class="outline-4">
|
||||||
<h4 id="org67946c8"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="orga31b8bc"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-2">
|
<div class="outline-text-4" id="text-2-4-2">
|
||||||
<table id="orgdb95ad0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6d25741" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2079,8 +2079,8 @@ 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-org5bfec52" class="outline-4">
|
<div id="outline-container-orgdea1258" class="outline-4">
|
||||||
<h4 id="org5bfec52"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="orgdea1258"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-3">
|
<div class="outline-text-4" id="text-2-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -2098,8 +2098,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge63e36d" class="outline-3">
|
<div id="outline-container-orge2a3904" class="outline-3">
|
||||||
<h3 id="orge63e36d"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
<h3 id="orge2a3904"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||||
@ -2112,8 +2112,8 @@ TODO: write equations.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb885980" class="outline-4">
|
<div id="outline-container-orgadeb5be" class="outline-4">
|
||||||
<h4 id="orgb885980"><span class="section-number-4">2.5.1</span> Get</h4>
|
<h4 id="orgadeb5be"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -2122,10 +2122,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org78e0b3d" class="outline-4">
|
<div id="outline-container-org35783de" class="outline-4">
|
||||||
<h4 id="org78e0b3d"><span class="section-number-4">2.5.2</span> Compute</h4>
|
<h4 id="org35783de"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-2">
|
<div class="outline-text-4" id="text-2-5-2">
|
||||||
<table id="org8e5005a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org74d9fd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2338,8 +2338,8 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org2fe500f" class="outline-4">
|
<div id="outline-container-orgc35b562" class="outline-4">
|
||||||
<h4 id="org2fe500f"><span class="section-number-4">2.5.3</span> Test</h4>
|
<h4 id="orgc35b562"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-3">
|
<div class="outline-text-4" id="text-2-5-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -2361,8 +2361,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3aad738" class="outline-3">
|
<div id="outline-container-orgc9ce93a" class="outline-3">
|
||||||
<h3 id="org3aad738"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
<h3 id="orgc9ce93a"><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">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||||
@ -2380,8 +2380,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org75652df" class="outline-4">
|
<div id="outline-container-org43b308a" class="outline-4">
|
||||||
<h4 id="org75652df"><span class="section-number-4">2.6.1</span> Get</h4>
|
<h4 id="org43b308a"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-1">
|
<div class="outline-text-4" id="text-2-6-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -2390,10 +2390,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b927a3" class="outline-4">
|
<div id="outline-container-org2582019" class="outline-4">
|
||||||
<h4 id="org0b927a3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
<h4 id="org2582019"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-2">
|
<div class="outline-text-4" id="text-2-6-2">
|
||||||
<table id="org6a3177f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcba7c65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2552,8 +2552,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga141c58" class="outline-4">
|
<div id="outline-container-orgc1202d8" class="outline-4">
|
||||||
<h4 id="orga141c58"><span class="section-number-4">2.6.3</span> Test</h4>
|
<h4 id="orgc1202d8"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-3">
|
<div class="outline-text-4" id="text-2-6-3">
|
||||||
<div class="org-src-container">
|
<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>));
|
<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>));
|
||||||
@ -2576,8 +2576,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd73268a" class="outline-3">
|
<div id="outline-container-org9eca90e" class="outline-3">
|
||||||
<h3 id="orgd73268a"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
<h3 id="org9eca90e"><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">
|
<div class="outline-text-3" id="text-2-7">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||||
@ -2591,8 +2591,8 @@ TODO: write formulae
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgda12845" class="outline-4">
|
<div id="outline-container-org323cff9" class="outline-4">
|
||||||
<h4 id="orgda12845"><span class="section-number-4">2.7.1</span> Get</h4>
|
<h4 id="org323cff9"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-1">
|
<div class="outline-text-4" id="text-2-7-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -2601,10 +2601,10 @@ TODO: write formulae
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga6f390a" class="outline-4">
|
<div id="outline-container-orgc6513e9" class="outline-4">
|
||||||
<h4 id="orga6f390a"><span class="section-number-4">2.7.2</span> Compute</h4>
|
<h4 id="orgc6513e9"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-2">
|
<div class="outline-text-4" id="text-2-7-2">
|
||||||
<table id="orga76fe21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6edf238" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2783,8 +2783,8 @@ TODO: write formulae
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgc7abd9b" class="outline-4">
|
<div id="outline-container-orga40fc29" class="outline-4">
|
||||||
<h4 id="orgc7abd9b"><span class="section-number-4">2.7.3</span> Test</h4>
|
<h4 id="orga40fc29"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-3">
|
<div class="outline-text-4" id="text-2-7-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||||
@ -2795,8 +2795,8 @@ TODO: write formulae
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4dd1132" class="outline-3">
|
<div id="outline-container-orgf96bd6d" class="outline-3">
|
||||||
<h3 id="org4dd1132"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
<h3 id="orgf96bd6d"><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">
|
<div class="outline-text-3" id="text-2-8">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||||
@ -2814,8 +2814,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgead7dee" class="outline-4">
|
<div id="outline-container-orgd9a1957" class="outline-4">
|
||||||
<h4 id="orgead7dee"><span class="section-number-4">2.8.1</span> Get</h4>
|
<h4 id="orgd9a1957"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-8-1">
|
<div class="outline-text-4" id="text-2-8-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -2824,10 +2824,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd03bfde" class="outline-4">
|
<div id="outline-container-org6b9181d" class="outline-4">
|
||||||
<h4 id="orgd03bfde"><span class="section-number-4">2.8.2</span> Compute</h4>
|
<h4 id="org6b9181d"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-8-2">
|
<div class="outline-text-4" id="text-2-8-2">
|
||||||
<table id="org7f0e2cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org20c5f64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2983,8 +2983,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2eac056" class="outline-4">
|
<div id="outline-container-org77fe289" class="outline-4">
|
||||||
<h4 id="org2eac056"><span class="section-number-4">2.8.3</span> Test</h4>
|
<h4 id="org77fe289"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-8-3">
|
<div class="outline-text-4" id="text-2-8-3">
|
||||||
<div class="org-src-container">
|
<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>));
|
<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>));
|
||||||
@ -3006,8 +3006,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org286bb83" class="outline-3">
|
<div id="outline-container-orgb226874" class="outline-3">
|
||||||
<h3 id="org286bb83"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
<h3 id="orgb226874"><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">
|
<div class="outline-text-3" id="text-2-9">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||||
@ -3016,8 +3016,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org6a966a0" class="outline-4">
|
<div id="outline-container-org60486f3" class="outline-4">
|
||||||
<h4 id="org6a966a0"><span class="section-number-4">2.9.1</span> Get</h4>
|
<h4 id="org60486f3"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-9-1">
|
<div class="outline-text-4" id="text-2-9-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -3026,10 +3026,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaf322be" class="outline-4">
|
<div id="outline-container-orgf3ec23b" class="outline-4">
|
||||||
<h4 id="orgaf322be"><span class="section-number-4">2.9.2</span> Compute</h4>
|
<h4 id="orgf3ec23b"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-9-2">
|
<div class="outline-text-4" id="text-2-9-2">
|
||||||
<table id="orge2375f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org90f2756" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3231,8 +3231,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3264247" class="outline-4">
|
<div id="outline-container-orgd37855f" class="outline-4">
|
||||||
<h4 id="org3264247"><span class="section-number-4">2.9.3</span> Test</h4>
|
<h4 id="orgd37855f"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-9-3">
|
<div class="outline-text-4" id="text-2-9-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||||
@ -3243,8 +3243,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd221b2a" class="outline-3">
|
<div id="outline-container-org2171179" class="outline-3">
|
||||||
<h3 id="orgd221b2a"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
<h3 id="org2171179"><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">
|
<div class="outline-text-3" id="text-2-10">
|
||||||
<p>
|
<p>
|
||||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||||
@ -3253,8 +3253,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6387a97" class="outline-4">
|
<div id="outline-container-orgd1fbe4f" class="outline-4">
|
||||||
<h4 id="org6387a97"><span class="section-number-4">2.10.1</span> Get</h4>
|
<h4 id="orgd1fbe4f"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-10-1">
|
<div class="outline-text-4" id="text-2-10-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -3265,10 +3265,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc28c769" class="outline-4">
|
<div id="outline-container-orgd77a5c0" class="outline-4">
|
||||||
<h4 id="orgc28c769"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
<h4 id="orgd77a5c0"><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">
|
<div class="outline-text-4" id="text-2-10-2">
|
||||||
<table id="org117c7c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge3dd961" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3358,10 +3358,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org9c88efc" class="outline-4">
|
<div id="outline-container-orgb20ad39" class="outline-4">
|
||||||
<h4 id="org9c88efc"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
<h4 id="orgb20ad39"><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">
|
<div class="outline-text-4" id="text-2-10-3">
|
||||||
<table id="org04a1502" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org409ea1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3501,10 +3501,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org2d00297" class="outline-4">
|
<div id="outline-container-org079edbe" class="outline-4">
|
||||||
<h4 id="org2d00297"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
<h4 id="org079edbe"><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">
|
<div class="outline-text-4" id="text-2-10-4">
|
||||||
<table id="org305d2a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd467c6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3614,8 +3614,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org6272a7a" class="outline-4">
|
<div id="outline-container-org6c1f020" class="outline-4">
|
||||||
<h4 id="org6272a7a"><span class="section-number-4">2.10.5</span> Test</h4>
|
<h4 id="org6c1f020"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-10-5">
|
<div class="outline-text-4" id="text-2-10-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||||
@ -3627,8 +3627,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc4bda97" class="outline-3">
|
<div id="outline-container-orgf9b305c" class="outline-3">
|
||||||
<h3 id="orgc4bda97"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
<h3 id="orgf9b305c"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||||
<div class="outline-text-3" id="text-2-11">
|
<div class="outline-text-3" id="text-2-11">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||||
@ -3640,8 +3640,8 @@ TODO: write equations.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb772728" class="outline-4">
|
<div id="outline-container-org9450821" class="outline-4">
|
||||||
<h4 id="orgb772728"><span class="section-number-4">2.11.1</span> Get</h4>
|
<h4 id="org9450821"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-11-1">
|
<div class="outline-text-4" id="text-2-11-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -3650,10 +3650,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfea0d5b" class="outline-4">
|
<div id="outline-container-orgf552928" class="outline-4">
|
||||||
<h4 id="orgfea0d5b"><span class="section-number-4">2.11.2</span> Compute</h4>
|
<h4 id="orgf552928"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-11-2">
|
<div class="outline-text-4" id="text-2-11-2">
|
||||||
<table id="org9544751" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6eba651" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3838,8 +3838,8 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org04c5d11" class="outline-4">
|
<div id="outline-container-orgb40283d" class="outline-4">
|
||||||
<h4 id="org04c5d11"><span class="section-number-4">2.11.3</span> Test</h4>
|
<h4 id="orgb40283d"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-11-3">
|
<div class="outline-text-4" id="text-2-11-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -3852,8 +3852,8 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgea3a972" class="outline-3">
|
<div id="outline-container-org7e70a9c" class="outline-3">
|
||||||
<h3 id="orgea3a972"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
<h3 id="org7e70a9c"><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">
|
<div class="outline-text-3" id="text-2-12">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||||
@ -3865,8 +3865,8 @@ TODO: write equations.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org971c67b" class="outline-4">
|
<div id="outline-container-org3cdb7bd" class="outline-4">
|
||||||
<h4 id="org971c67b"><span class="section-number-4">2.12.1</span> Get</h4>
|
<h4 id="org3cdb7bd"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-12-1">
|
<div class="outline-text-4" id="text-2-12-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>);
|
||||||
@ -3875,10 +3875,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2373175" class="outline-4">
|
<div id="outline-container-orge330553" class="outline-4">
|
||||||
<h4 id="org2373175"><span class="section-number-4">2.12.2</span> Compute</h4>
|
<h4 id="orge330553"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-12-2">
|
<div class="outline-text-4" id="text-2-12-2">
|
||||||
<table id="org2631ffd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5d0cbb7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4103,8 +4103,8 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org67b8283" class="outline-4">
|
<div id="outline-container-orgcdf3b07" class="outline-4">
|
||||||
<h4 id="org67b8283"><span class="section-number-4">2.12.3</span> Test</h4>
|
<h4 id="orgcdf3b07"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-12-3">
|
<div class="outline-text-4" id="text-2-12-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">///<span style="color: #b22222;">* Check if Jastrow is properly initialized */</span>
|
<pre class="src src-c">///<span style="color: #b22222;">* Check if Jastrow is properly initialized */</span>
|
||||||
@ -4118,7 +4118,7 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Memory management</title>
|
<title>Memory management</title>
|
||||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge2b7907">1. Memory data structure for the context</a></li>
|
<li><a href="#org5299761">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org8358b9d">2. Passing info to allocation routines</a></li>
|
<li><a href="#org468f48d">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org33d1dc1">3. Allocation/deallocation functions</a></li>
|
<li><a href="#org0ddfcfb">3. Allocation/deallocation functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge2b7907" class="outline-2">
|
<div id="outline-container-org5299761" class="outline-2">
|
||||||
<h2 id="orge2b7907"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org5299761"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Every time a new block of memory is allocated, the information
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8358b9d" class="outline-2">
|
<div id="outline-container-org468f48d" class="outline-2">
|
||||||
<h2 id="org8358b9d"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="org468f48d"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
Passing information to the allocation routine should be done by
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org33d1dc1" class="outline-2">
|
<div id="outline-container-org0ddfcfb" class="outline-2">
|
||||||
<h2 id="org33d1dc1"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="org0ddfcfb"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Memory allocation inside the library should be done with
|
Memory allocation inside the library should be done with
|
||||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Nucleus</title>
|
<title>Nucleus</title>
|
||||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb007881">1. Context</a>
|
<li><a href="#org39b97d3">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org614e1c7">1.1. Data structure</a></li>
|
<li><a href="#orgc9317b6">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgee20e99">1.2. Access functions</a></li>
|
<li><a href="#orge84a120">1.2. Access functions</a></li>
|
||||||
<li><a href="#org4bed7cf">1.3. Initialization functions</a></li>
|
<li><a href="#orga86b854">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org171adb2">1.4. Test</a></li>
|
<li><a href="#orgb3a3014">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0c4bac4">2. Computation</a>
|
<li><a href="#orge49d7b3">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3306be9">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org5f17e70">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2099e6c">2.1.1. Get</a></li>
|
<li><a href="#orgf31c96c">2.1.1. Get</a></li>
|
||||||
<li><a href="#org6b6f5e6">2.1.2. Compute</a></li>
|
<li><a href="#orgb9f83b3">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org5aadfbf">2.1.3. Test</a></li>
|
<li><a href="#orged7d0db">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3068edb">2.2. Nucleus-nucleus rescaled distances</a>
|
<li><a href="#org81b5e4e">2.2. Nucleus-nucleus rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8bd397c">2.2.1. Get</a></li>
|
<li><a href="#org9fdca41">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgbaa2c35">2.2.2. Compute</a></li>
|
<li><a href="#orgeabb2bc">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org1849338">2.2.3. Test</a></li>
|
<li><a href="#org6f24f19">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org860f228">2.3. Nuclear repulsion energy</a>
|
<li><a href="#orgff5dfcc">2.3. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbba0563">2.3.1. Get</a></li>
|
<li><a href="#orgfa9cefa">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgd43534c">2.3.2. Compute</a></li>
|
<li><a href="#org55fe985">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orgd366b32">2.3.3. Test</a></li>
|
<li><a href="#org140505a">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb007881" class="outline-2">
|
<div id="outline-container-org39b97d3" class="outline-2">
|
||||||
<h2 id="orgb007881"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org39b97d3"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -463,8 +463,8 @@ The following data stored in the context:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org614e1c7" class="outline-3">
|
<div id="outline-container-orgc9317b6" class="outline-3">
|
||||||
<h3 id="org614e1c7"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgc9317b6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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-orgee20e99" class="outline-3">
|
<div id="outline-container-orge84a120" class="outline-3">
|
||||||
<h3 id="orgee20e99"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orge84a120"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data relative to nuclei have been set, the following
|
When all the data relative to nuclei have been set, the following
|
||||||
@ -538,8 +538,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4bed7cf" class="outline-3">
|
<div id="outline-container-orga86b854" class="outline-3">
|
||||||
<h3 id="org4bed7cf"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orga86b854"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the data relative to the nuclei in the context, the
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org171adb2" class="outline-3">
|
<div id="outline-container-orgb3a3014" class="outline-3">
|
||||||
<h3 id="org171adb2"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgb3a3014"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<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;
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c4bac4" class="outline-2">
|
<div id="outline-container-orge49d7b3" class="outline-2">
|
||||||
<h2 id="org0c4bac4"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orge49d7b3"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -673,12 +673,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3306be9" class="outline-3">
|
<div id="outline-container-org5f17e70" class="outline-3">
|
||||||
<h3 id="org3306be9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org5f17e70"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2099e6c" class="outline-4">
|
<div id="outline-container-orgf31c96c" class="outline-4">
|
||||||
<h4 id="org2099e6c"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgf31c96c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b6f5e6" class="outline-4">
|
<div id="outline-container-orgb9f83b3" class="outline-4">
|
||||||
<h4 id="org6b6f5e6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgb9f83b3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="orgdf87a4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf6dc150" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -768,8 +768,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5aadfbf" class="outline-4">
|
<div id="outline-container-orged7d0db" class="outline-4">
|
||||||
<h4 id="org5aadfbf"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orged7d0db"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
<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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3068edb" class="outline-3">
|
<div id="outline-container-org81b5e4e" class="outline-3">
|
||||||
<h3 id="org3068edb"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
<h3 id="org81b5e4e"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8bd397c" class="outline-4">
|
<div id="outline-container-org9fdca41" class="outline-4">
|
||||||
<h4 id="org8bd397c"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org9fdca41"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbaa2c35" class="outline-4">
|
<div id="outline-container-orgeabb2bc" class="outline-4">
|
||||||
<h4 id="orgbaa2c35"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orgeabb2bc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<table id="org42854e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgea84a9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -885,8 +885,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1849338" class="outline-4">
|
<div id="outline-container-org6f24f19" class="outline-4">
|
||||||
<h4 id="org1849338"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org6f24f19"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org860f228" class="outline-3">
|
<div id="outline-container-orgff5dfcc" class="outline-3">
|
||||||
<h3 id="org860f228"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
<h3 id="orgff5dfcc"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
\[
|
\[
|
||||||
@ -916,8 +916,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbba0563" class="outline-4">
|
<div id="outline-container-orgfa9cefa" class="outline-4">
|
||||||
<h4 id="orgbba0563"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgfa9cefa"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd43534c" class="outline-4">
|
<div id="outline-container-org55fe985" class="outline-4">
|
||||||
<h4 id="orgd43534c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org55fe985"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<table id="orga3fc834" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7d89297" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1017,8 +1017,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd366b32" class="outline-4">
|
<div id="outline-container-org140505a" class="outline-4">
|
||||||
<h4 id="orgd366b32"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org140505a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Numerical precision</title>
|
<title>Numerical precision</title>
|
||||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5fd6934">1. Control of the numerical precision</a></li>
|
<li><a href="#org56b671f">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org1e5ecf9">2. Precision</a></li>
|
<li><a href="#org544074f">2. Precision</a></li>
|
||||||
<li><a href="#org6b10a31">3. Range</a></li>
|
<li><a href="#org8920889">3. Range</a></li>
|
||||||
<li><a href="#org64e94c9">4. Helper functions</a></li>
|
<li><a href="#orgb117c50">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5fd6934" class="outline-2">
|
<div id="outline-container-org56b671f" class="outline-2">
|
||||||
<h2 id="org5fd6934"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="org56b671f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Controlling numerical precision enables optimizations. Here, the
|
Controlling numerical precision enables optimizations. Here, the
|
||||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
|||||||
refers to the number of exponent bits.
|
refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orga459cfa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3b751ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1e5ecf9" class="outline-2">
|
<div id="outline-container-org544074f" class="outline-2">
|
||||||
<h2 id="org1e5ecf9"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org544074f"><span class="section-number-2">2</span> Precision</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b10a31" class="outline-2">
|
<div id="outline-container-org8920889" class="outline-2">
|
||||||
<h2 id="org6b10a31"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org8920889"><span class="section-number-2">3</span> Range</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
<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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org64e94c9" class="outline-2">
|
<div id="outline-container-orgb117c50" class="outline-2">
|
||||||
<h2 id="org64e94c9"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="orgb117c50"><span class="section-number-2">4</span> Helper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Data for Tests</title>
|
<title>Data for Tests</title>
|
||||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga10770f">1. CHBrClF</a>
|
<li><a href="#orga73c390">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3989fdf">1.1. XYZ coordinates</a></li>
|
<li><a href="#orgfb5e136">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org129c211">1.2. Atomic basis set</a></li>
|
<li><a href="#org2513cf1">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#orga483be7">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
<li><a href="#org4ab0158">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||||
<li><a href="#orgffe6243">1.4. Electron coordinates</a></li>
|
<li><a href="#org890066d">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1f3630a">2. N2</a>
|
<li><a href="#org88b7a19">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfd84044">2.1. XYZ coordinates</a></li>
|
<li><a href="#orgf0c0622">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orge71b480">2.2. Electron coordinates</a></li>
|
<li><a href="#org5df9695">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#orga51665d">2.3. Jastrow related data</a></li>
|
<li><a href="#org2d5ad6a">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga10770f" class="outline-2">
|
<div id="outline-container-orga73c390" class="outline-2">
|
||||||
<h2 id="orga10770f"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="orga73c390"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
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>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3989fdf" class="outline-3">
|
<div id="outline-container-orgfb5e136" class="outline-3">
|
||||||
<h3 id="org3989fdf"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="orgfb5e136"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
5
|
5
|
||||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org129c211" class="outline-3">
|
<div id="outline-container-org2513cf1" class="outline-3">
|
||||||
<h3 id="org129c211"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org2513cf1"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
HYDROGEN
|
HYDROGEN
|
||||||
@ -1214,11 +1214,11 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga483be7" class="outline-3">
|
<div id="outline-container-org4ab0158" class="outline-3">
|
||||||
<h3 id="orga483be7"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
<h3 id="org4ab0158"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgffe6243" class="outline-3">
|
<div id="outline-container-org890066d" class="outline-3">
|
||||||
<h3 id="orgffe6243"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org890066d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
Electron coordinates are stored in atomic units in normal format.
|
Electron coordinates are stored in atomic units in normal format.
|
||||||
@ -1378,8 +1378,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org1f3630a" class="outline-2">
|
<div id="outline-container-org88b7a19" class="outline-2">
|
||||||
<h2 id="org1f3630a"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org88b7a19"><span class="section-number-2">2</span> N2</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
This test is mainly for the Jastrow factor and was supplied by
|
||||||
@ -1420,8 +1420,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfd84044" class="outline-3">
|
<div id="outline-container-orgf0c0622" class="outline-3">
|
||||||
<h3 id="orgfd84044"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="orgf0c0622"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
2
|
2
|
||||||
@ -1448,8 +1448,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge71b480" class="outline-3">
|
<div id="outline-container-org5df9695" class="outline-3">
|
||||||
<h3 id="orge71b480"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="org5df9695"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
Electron coordinates are stored in atomic units in normal format.
|
Electron coordinates are stored in atomic units in normal format.
|
||||||
@ -1478,8 +1478,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga51665d" class="outline-3">
|
<div id="outline-container-org2d5ad6a" class="outline-3">
|
||||||
<h3 id="orga51665d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org2d5ad6a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
This test is mainly for the Jastrow factor and was supplied by
|
||||||
@ -1578,7 +1578,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-07-13 Tue 07:55 -->
|
<!-- 2021-07-19 Mon 07:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Utility functions</title>
|
<title>Utility functions</title>
|
||||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgacdee48">1. Matrix operations</a>
|
<li><a href="#orgdebb888">1. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbd6edeb">1.1. <code>qmckl_transpose</code></a>
|
<li><a href="#orged2a37d">1.1. <code>qmckl_transpose</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbbfe816">1.1.1. Requirements</a></li>
|
<li><a href="#orge438f23">1.1.1. Requirements</a></li>
|
||||||
<li><a href="#org97bb537">1.1.2. C header</a></li>
|
<li><a href="#org75cd260">1.1.2. C header</a></li>
|
||||||
<li><a href="#orgd1aa1cb">1.1.3. Source</a></li>
|
<li><a href="#orge109a31">1.1.3. Source</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgacdee48" class="outline-2">
|
<div id="outline-container-orgdebb888" class="outline-2">
|
||||||
<h2 id="orgacdee48"><span class="section-number-2">1</span> Matrix operations</h2>
|
<h2 id="orgdebb888"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgbd6edeb" class="outline-3">
|
<div id="outline-container-orged2a37d" class="outline-3">
|
||||||
<h3 id="orgbd6edeb"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
<h3 id="orged2a37d"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org3d52741" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc7748dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbbfe816" class="outline-4">
|
<div id="outline-container-orge438f23" class="outline-4">
|
||||||
<h4 id="orgbbfe816"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
<h4 id="orge438f23"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org97bb537" class="outline-4">
|
<div id="outline-container-org75cd260" class="outline-4">
|
||||||
<h4 id="org97bb537"><span class="section-number-4">1.1.2</span> C header</h4>
|
<h4 id="org75cd260"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-2">
|
<div class="outline-text-4" id="text-1-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd1aa1cb" class="outline-4">
|
<div id="outline-container-orge109a31" class="outline-4">
|
||||||
<h4 id="orgd1aa1cb"><span class="section-number-4">1.1.3</span> Source</h4>
|
<h4 id="orge109a31"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-3">
|
<div class="outline-text-4" id="text-1-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-07-13 Tue 07:55</p>
|
<p class="date">Created: 2021-07-19 Mon 07:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user