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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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<!-- 2021-07-08 Thu 17:26 -->
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<!-- 2021-07-08 Thu 22:46 -->
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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>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: 2021-07-08 Thu 17:26</p>
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<p class="date">Created: 2021-07-08 Thu 22:46</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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<!-- 2021-07-08 Thu 17:26 -->
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<!-- 2021-07-08 Thu 22:46 -->
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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="#org163d543">1. Using QMCkl</a></li>
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<li><a href="#org925c6ec">1. Using QMCkl</a></li>
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<li><a href="#org17168cc">2. Developing in QMCkl</a>
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<li><a href="#org73b7b25">2. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org704d2af">2.1. Literate programming</a></li>
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<li><a href="#org7fcbdb0">2.1. Literate programming</a></li>
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<li><a href="#orgef028e0">2.2. Source code editing</a></li>
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<li><a href="#orgd382b89">2.2. Source code editing</a></li>
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<li><a href="#orgebd5c12">2.3. Choice of the programming language</a></li>
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<li><a href="#org4e4e385">2.3. Choice of the programming language</a></li>
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<li><a href="#org0006a97">2.4. Coding rules</a></li>
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<li><a href="#org7a50660">2.4. Coding rules</a></li>
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<li><a href="#orgdf5c8aa">2.5. Design of the library</a></li>
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<li><a href="#org526b963">2.5. Design of the library</a></li>
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<li><a href="#orgc875864">2.6. Naming conventions</a></li>
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<li><a href="#org8850b56">2.6. Naming conventions</a></li>
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<li><a href="#org8f8bc00">2.7. Application programming interface</a></li>
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<li><a href="#org85533df">2.7. Application programming interface</a></li>
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<li><a href="#orgb561f13">2.8. Global state</a></li>
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<li><a href="#orgf8090d7">2.8. Global state</a></li>
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<li><a href="#org30c69ea">2.9. Headers</a></li>
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<li><a href="#orgd2a7e49">2.9. Headers</a></li>
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<li><a href="#orgb8ec566">2.10. Low-level functions</a></li>
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<li><a href="#orgc2c0ca1">2.10. Low-level functions</a></li>
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<li><a href="#org791c824">2.11. High-level functions</a></li>
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<li><a href="#org8f6fcb8">2.11. High-level functions</a></li>
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<li><a href="#org3dacef4">2.12. Numerical precision</a></li>
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<li><a href="#orgd3e7b78">2.12. Numerical precision</a></li>
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<li><a href="#org4a8e20d">2.13. Algorithms</a></li>
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<li><a href="#orge38cbe5">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-org163d543" class="outline-2">
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<div id="outline-container-org925c6ec" class="outline-2">
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<h2 id="org163d543"><span class="section-number-2">1</span> Using QMCkl</h2>
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<h2 id="org925c6ec"><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-org17168cc" class="outline-2">
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<div id="outline-container-org73b7b25" class="outline-2">
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<h2 id="org17168cc"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<h2 id="org73b7b25"><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-org704d2af" class="outline-3">
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<div id="outline-container-org7fcbdb0" class="outline-3">
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<h3 id="org704d2af"><span class="section-number-3">2.1</span> Literate programming</h3>
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<h3 id="org7fcbdb0"><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-orgef028e0" class="outline-3">
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<div id="outline-container-orgd382b89" class="outline-3">
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<h3 id="orgef028e0"><span class="section-number-3">2.2</span> Source code editing</h3>
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<h3 id="orgd382b89"><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-orgebd5c12" class="outline-3">
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<div id="outline-container-org4e4e385" class="outline-3">
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<h3 id="orgebd5c12"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<h3 id="org4e4e385"><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-org0006a97" class="outline-3">
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<div id="outline-container-org7a50660" class="outline-3">
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<h3 id="org0006a97"><span class="section-number-3">2.4</span> Coding rules</h3>
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<h3 id="org7a50660"><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-orgdf5c8aa" class="outline-3">
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<div id="outline-container-org526b963" class="outline-3">
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<h3 id="orgdf5c8aa"><span class="section-number-3">2.5</span> Design of the library</h3>
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<h3 id="org526b963"><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 id="outline-container-orgc875864" class="outline-3">
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<div id="outline-container-org8850b56" class="outline-3">
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<h3 id="orgc875864"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<h3 id="org8850b56"><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-org8f8bc00" class="outline-3">
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<div id="outline-container-org85533df" class="outline-3">
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<h3 id="org8f8bc00"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<h3 id="org85533df"><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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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgb561f13" class="outline-3">
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<div id="outline-container-orgf8090d7" class="outline-3">
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<h3 id="orgb561f13"><span class="section-number-3">2.8</span> Global state</h3>
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<h3 id="orgf8090d7"><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="org659d238">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="orgc0d8fc6">=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-org30c69ea" class="outline-3">
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<div id="outline-container-orgd2a7e49" class="outline-3">
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<h3 id="org30c69ea"><span class="section-number-3">2.9</span> Headers</h3>
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<h3 id="orgd2a7e49"><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>
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<div id="outline-container-orgb8ec566" class="outline-3">
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<div id="outline-container-orgc2c0ca1" class="outline-3">
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<h3 id="orgb8ec566"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<h3 id="orgc2c0ca1"><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="#org659d238"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orgc0d8fc6"><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-org791c824" class="outline-3">
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<div id="outline-container-org8f6fcb8" class="outline-3">
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<h3 id="org791c824"><span class="section-number-3">2.11</span> High-level functions</h3>
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<h3 id="org8f6fcb8"><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="#org659d238"><code>context</code></a> variable.
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the <a href="#orgc0d8fc6"><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-org3dacef4" class="outline-3">
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<div id="outline-container-orgd3e7b78" class="outline-3">
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<h3 id="org3dacef4"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<h3 id="orgd3e7b78"><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>
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The number of bits of precision required for a function should be
|
The number of bits of precision required for a function should be
|
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given as an input of low-level computational functions. This input
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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
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might be used to avoid computing unnecessary noise. High-level
|
||||||
functions will use the precision specified in the <a href="#org659d238"><code>context</code></a>
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functions will use the precision specified in the <a href="#orgc0d8fc6"><code>context</code></a>
|
||||||
variable.
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variable.
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</p>
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</div>
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</div>
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|
||||||
|
|
||||||
<div id="outline-container-org4a8e20d" class="outline-3">
|
<div id="outline-container-orge38cbe5" class="outline-3">
|
||||||
<h3 id="org4a8e20d"><span class="section-number-3">2.13</span> Algorithms</h3>
|
<h3 id="orge38cbe5"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
|
|||||||
266
qmckl_ao.html
266
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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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>
|
||||||
@ -333,70 +333,70 @@ 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="#orgfa7ccdd">1. Context</a>
|
<li><a href="#org27aa46a">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga269d4c">1.1. Data structure</a></li>
|
<li><a href="#orga66b851">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgda1de55">1.2. Access functions</a></li>
|
<li><a href="#org2da8834">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgc68915b">1.3. Initialization functions</a></li>
|
<li><a href="#org7884edb">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org181db11">1.4. Fortran interfaces</a></li>
|
<li><a href="#org04f6ddc">1.4. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8b6d829">2. Radial part</a>
|
<li><a href="#orge51e5ef">2. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge520705">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
<li><a href="#org56ff778">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||||
<li><a href="#orgc2e4676">2.2. General functions for Gaussian basis functions</a></li>
|
<li><a href="#org9be9443">2.2. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org9d69dce">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
<li><a href="#orgdb94ba4">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||||
<li><a href="#org3e8b244">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
<li><a href="#org9659a42">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||||
<li><a href="#org97c62da">2.5. Computation of primitives</a>
|
<li><a href="#orgfabbd50">2.5. Computation of primitives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3ded848">2.5.1. Get</a></li>
|
<li><a href="#orgc69c978">2.5.1. Get</a></li>
|
||||||
<li><a href="#org0b11f06">2.5.2. Provide</a></li>
|
<li><a href="#org48cf1b7">2.5.2. Provide</a></li>
|
||||||
<li><a href="#org0b43f01">2.5.3. Compute</a></li>
|
<li><a href="#org79270b7">2.5.3. Compute</a></li>
|
||||||
<li><a href="#orgcd01cd4">2.5.4. Test</a></li>
|
<li><a href="#org31a8e58">2.5.4. Test</a></li>
|
||||||
<li><a href="#orgbef53b0">2.5.5. Ideas for improvement</a></li>
|
<li><a href="#org83804a3">2.5.5. Ideas for improvement</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga26f94c">2.6. Computation of shells</a>
|
<li><a href="#orgdac5dec">2.6. Computation of shells</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org988869f">2.6.1. Get</a></li>
|
<li><a href="#orgc4604f0">2.6.1. Get</a></li>
|
||||||
<li><a href="#org6927409">2.6.2. Provide</a></li>
|
<li><a href="#org5b891ca">2.6.2. Provide</a></li>
|
||||||
<li><a href="#org29cfda8">2.6.3. Compute</a></li>
|
<li><a href="#orgf7e3007">2.6.3. Compute</a></li>
|
||||||
<li><a href="#orgf622339">2.6.4. Test</a></li>
|
<li><a href="#org1f932a7">2.6.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc6e84a4">3. Polynomial part</a>
|
<li><a href="#org7e841b0">3. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org160f0c0">3.1. General functions for Powers of \(x-X_i\)</a>
|
<li><a href="#org6d98bdf">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3a27f10">3.1.1. Requirements</a></li>
|
<li><a href="#orgf835ff3">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgf2a64ed">3.1.2. C Header</a></li>
|
<li><a href="#orgbdf624f">3.1.2. C Header</a></li>
|
||||||
<li><a href="#orgc1d1b68">3.1.3. Source</a></li>
|
<li><a href="#org8ea93f8">3.1.3. Source</a></li>
|
||||||
<li><a href="#org0f33078">3.1.4. C interface</a></li>
|
<li><a href="#org0e8fd15">3.1.4. C interface</a></li>
|
||||||
<li><a href="#orgc26fa01">3.1.5. Fortran interface</a></li>
|
<li><a href="#org4b5fedc">3.1.5. Fortran interface</a></li>
|
||||||
<li><a href="#orgf826299">3.1.6. Test</a></li>
|
<li><a href="#orge833109">3.1.6. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd1cb589">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
<li><a href="#org8be0f6a">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb2d51c0">3.2.1. Requirements</a></li>
|
<li><a href="#org30e639c">3.2.1. Requirements</a></li>
|
||||||
<li><a href="#orgc6fa445">3.2.2. C Header</a></li>
|
<li><a href="#org17b3153">3.2.2. C Header</a></li>
|
||||||
<li><a href="#org55dd59c">3.2.3. Source</a></li>
|
<li><a href="#org13c0291">3.2.3. Source</a></li>
|
||||||
<li><a href="#org82a4746">3.2.4. C interface</a></li>
|
<li><a href="#orgb1b24fb">3.2.4. C interface</a></li>
|
||||||
<li><a href="#org723ae0f">3.2.5. Fortran interface</a></li>
|
<li><a href="#org9f32dc9">3.2.5. Fortran interface</a></li>
|
||||||
<li><a href="#org669ec1a">3.2.6. Test</a></li>
|
<li><a href="#org7fd3237">3.2.6. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd839e85">4. Combining radial and polynomial parts</a></li>
|
<li><a href="#org8325012">4. Combining radial and polynomial parts</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfa7ccdd" class="outline-2">
|
<div id="outline-container-org27aa46a" class="outline-2">
|
||||||
<h2 id="orgfa7ccdd"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org27aa46a"><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:
|
||||||
@ -484,6 +484,24 @@ The following arrays are stored in the context:
|
|||||||
<td class="org-left"><code>[prim_num]</code></td>
|
<td class="org-left"><code>[prim_num]</code></td>
|
||||||
<td class="org-left">Normalization factors of the primtives</td>
|
<td class="org-left">Normalization factors of the primtives</td>
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>ao_num</code></td>
|
||||||
|
<td class="org-left"> </td>
|
||||||
|
<td class="org-left">Number of AOs</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>ao_factor</code></td>
|
||||||
|
<td class="org-left"><code>[ao_num]</code></td>
|
||||||
|
<td class="org-left">Normalization factor of the AO</td>
|
||||||
|
</tr>
|
||||||
|
|
||||||
|
<tr>
|
||||||
|
<td class="org-left"><code>ao_cartesian</code></td>
|
||||||
|
<td class="org-left"> </td>
|
||||||
|
<td class="org-left">If true, use polynomials. Otherwise, use spherical harmonics</td>
|
||||||
|
</tr>
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
|
|
||||||
@ -631,14 +649,14 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
|||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga269d4c" class="outline-3">
|
<div id="outline-container-orga66b851" class="outline-3">
|
||||||
<h3 id="orga269d4c"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orga66b851"><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> {
|
||||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
|
||||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>;
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>;
|
||||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>;
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>;
|
||||||
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>;
|
||||||
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_index</span>;
|
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_index</span>;
|
||||||
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_shell_num</span>;
|
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_shell_num</span>;
|
||||||
<span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">shell_ang_mom</span>;
|
<span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">shell_ang_mom</span>;
|
||||||
@ -648,6 +666,7 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
|||||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span>;
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span>;
|
||||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span>;
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span>;
|
||||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">prim_factor</span>;
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">prim_factor</span>;
|
||||||
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">ao_factor</span>;
|
||||||
|
|
||||||
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_prim_index</span>;
|
<span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_prim_index</span>;
|
||||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient_normalized</span>;
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient_normalized</span>;
|
||||||
@ -657,7 +676,10 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
|||||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">primitive_vgl_date</span>;
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">primitive_vgl_date</span>;
|
||||||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">shell_vgl</span>;
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">shell_vgl</span>;
|
||||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_vgl_date</span>;
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_vgl_date</span>;
|
||||||
|
|
||||||
|
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||||
|
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">ao_cartesian</span>;
|
||||||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
|
||||||
} <span style="color: #228b22;">qmckl_ao_basis_struct</span>;
|
} <span style="color: #228b22;">qmckl_ao_basis_struct</span>;
|
||||||
</pre>
|
</pre>
|
||||||
@ -687,11 +709,10 @@ this mechanism.
|
|||||||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
||||||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||||||
|
|
||||||
ctx->ao_basis.uninitialized = (1 << 12) - 1;
|
ctx->ao_basis.uninitialized = (1 << 14) - 1;
|
||||||
|
|
||||||
/* <span style="color: #b22222;">Default values </span>*/
|
/* <span style="color: #b22222;">Default values </span>*/
|
||||||
/* <span style="color: #b22222;">ctx->ao_basis.</span>
|
ctx->ao_basis.ao_cartesian = <span style="color: #008b8b;">true</span>;
|
||||||
<span style="color: #b22222;"> </span>*/
|
|
||||||
|
|
||||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||||
}
|
}
|
||||||
@ -700,8 +721,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda1de55" class="outline-3">
|
<div id="outline-container-org2da8834" class="outline-3">
|
||||||
<h3 id="orgda1de55"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org2da8834"><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
|
||||||
@ -715,8 +736,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc68915b" class="outline-3">
|
<div id="outline-container-org7884edb" class="outline-3">
|
||||||
<h3 id="orgc68915b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org7884edb"><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
|
||||||
@ -727,6 +748,7 @@ called.
|
|||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_type</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">t</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_type</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">t</span>);
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>);
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_prim_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_prim_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>);
|
||||||
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_ao_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>);
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_index</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_index</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_index</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_index</span>);
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_shell_num</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_shell_num</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_nucleus_shell_num</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> * <span style="color: #a0522d;">nucleus_shell_num</span>);
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_ang_mom</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">shell_ang_mom</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_shell_ang_mom</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> * <span style="color: #a0522d;">shell_ang_mom</span>);
|
||||||
@ -736,6 +758,8 @@ called.
|
|||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_exponent</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_exponent</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">exponent</span>);
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_coefficient</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_coefficient</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span>);
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_prim_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">prim_factor</span>);
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_prim_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">prim_factor</span>);
|
||||||
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_ao_factor</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">ao_factor</span>);
|
||||||
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_cartesian</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">bool</span> <span style="color: #a0522d;">cartesian</span>);
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -751,20 +775,20 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org181db11" class="outline-3">
|
<div id="outline-container-org04f6ddc" class="outline-3">
|
||||||
<h3 id="org181db11"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
<h3 id="org04f6ddc"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8b6d829" class="outline-2">
|
<div id="outline-container-orge51e5ef" class="outline-2">
|
||||||
<h2 id="org8b6d829"><span class="section-number-2">2</span> Radial part</h2>
|
<h2 id="orge51e5ef"><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-orge520705" class="outline-3">
|
<div id="outline-container-org56ff778" class="outline-3">
|
||||||
<h3 id="orge520705"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
<h3 id="org56ff778"><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-orgc2e4676" class="outline-3">
|
<div id="outline-container-org9be9443" class="outline-3">
|
||||||
<h3 id="orgc2e4676"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
<h3 id="org9be9443"><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
|
||||||
@ -996,18 +1020,18 @@ Requirements
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9d69dce" class="outline-3">
|
<div id="outline-container-orgdb94ba4" class="outline-3">
|
||||||
<h3 id="org9d69dce"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
<h3 id="orgdb94ba4"><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-org3e8b244" class="outline-3">
|
<div id="outline-container-org9659a42" class="outline-3">
|
||||||
<h3 id="org3e8b244"><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="org9659a42"><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-org97c62da" class="outline-3">
|
<div id="outline-container-orgfabbd50" class="outline-3">
|
||||||
<h3 id="org97c62da"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
<h3 id="orgfabbd50"><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-org3ded848" class="outline-4">
|
<div id="outline-container-orgc69c978" class="outline-4">
|
||||||
<h4 id="org3ded848"><span class="section-number-4">2.5.1</span> Get</h4>
|
<h4 id="orgc69c978"><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>);
|
||||||
@ -1016,14 +1040,14 @@ Requirements
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b11f06" class="outline-4">
|
<div id="outline-container-org48cf1b7" class="outline-4">
|
||||||
<h4 id="org0b11f06"><span class="section-number-4">2.5.2</span> Provide</h4>
|
<h4 id="org48cf1b7"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b43f01" class="outline-4">
|
<div id="outline-container-org79270b7" class="outline-4">
|
||||||
<h4 id="org0b43f01"><span class="section-number-4">2.5.3</span> Compute</h4>
|
<h4 id="org79270b7"><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="org2375ea8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org819682e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1167,12 +1191,12 @@ Requirements
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcd01cd4" class="outline-4">
|
<div id="outline-container-org31a8e58" class="outline-4">
|
||||||
<h4 id="orgcd01cd4"><span class="section-number-4">2.5.4</span> Test</h4>
|
<h4 id="org31a8e58"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbef53b0" class="outline-4">
|
<div id="outline-container-org83804a3" class="outline-4">
|
||||||
<h4 id="orgbef53b0"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
<h4 id="org83804a3"><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>
|
||||||
@ -1209,12 +1233,12 @@ k=0;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga26f94c" class="outline-3">
|
<div id="outline-container-orgdac5dec" class="outline-3">
|
||||||
<h3 id="orga26f94c"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
<h3 id="orgdac5dec"><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-org988869f" class="outline-4">
|
<div id="outline-container-orgc4604f0" class="outline-4">
|
||||||
<h4 id="org988869f"><span class="section-number-4">2.6.1</span> Get</h4>
|
<h4 id="orgc4604f0"><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>);
|
||||||
@ -1223,14 +1247,14 @@ k=0;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6927409" class="outline-4">
|
<div id="outline-container-org5b891ca" class="outline-4">
|
||||||
<h4 id="org6927409"><span class="section-number-4">2.6.2</span> Provide</h4>
|
<h4 id="org5b891ca"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org29cfda8" class="outline-4">
|
<div id="outline-container-orgf7e3007" class="outline-4">
|
||||||
<h4 id="org29cfda8"><span class="section-number-4">2.6.3</span> Compute</h4>
|
<h4 id="orgf7e3007"><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="orga57e7fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org50bf130" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1443,18 +1467,18 @@ k=0;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgf622339" class="outline-4">
|
<div id="outline-container-org1f932a7" class="outline-4">
|
||||||
<h4 id="orgf622339"><span class="section-number-4">2.6.4</span> Test</h4>
|
<h4 id="org1f932a7"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc6e84a4" class="outline-2">
|
<div id="outline-container-org7e841b0" class="outline-2">
|
||||||
<h2 id="orgc6e84a4"><span class="section-number-2">3</span> Polynomial part</h2>
|
<h2 id="org7e841b0"><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">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org160f0c0" class="outline-3">
|
<div id="outline-container-org6d98bdf" class="outline-3">
|
||||||
<h3 id="org160f0c0"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org6d98bdf"><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>
|
||||||
@ -1466,7 +1490,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org55d756b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4c135b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1524,8 +1548,8 @@ the \(n\) points:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3a27f10" class="outline-4">
|
<div id="outline-container-orgf835ff3" class="outline-4">
|
||||||
<h4 id="org3a27f10"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="orgf835ff3"><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>
|
||||||
@ -1538,8 +1562,8 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2a64ed" class="outline-4">
|
<div id="outline-container-orgbdf624f" class="outline-4">
|
||||||
<h4 id="orgf2a64ed"><span class="section-number-4">3.1.2</span> C Header</h4>
|
<h4 id="orgbdf624f"><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> (
|
||||||
@ -1554,8 +1578,8 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc1d1b68" class="outline-4">
|
<div id="outline-container-org8ea93f8" class="outline-4">
|
||||||
<h4 id="orgc1d1b68"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="org8ea93f8"><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>
|
||||||
@ -1606,15 +1630,15 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0f33078" class="outline-4">
|
<div id="outline-container-org0e8fd15" class="outline-4">
|
||||||
<h4 id="org0f33078"><span class="section-number-4">3.1.4</span> C interface</h4>
|
<h4 id="org0e8fd15"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc26fa01" class="outline-4">
|
<div id="outline-container-org4b5fedc" class="outline-4">
|
||||||
<h4 id="orgc26fa01"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
<h4 id="org4b5fedc"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf826299" class="outline-4">
|
<div id="outline-container-orge833109" class="outline-4">
|
||||||
<h4 id="orgf826299"><span class="section-number-4">3.1.6</span> Test</h4>
|
<h4 id="orge833109"><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)
|
||||||
@ -1665,8 +1689,8 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd1cb589" class="outline-3">
|
<div id="outline-container-org8be0f6a" class="outline-3">
|
||||||
<h3 id="orgd1cb589"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org8be0f6a"><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 \(\mathbf{R}_i\)
|
||||||
@ -1711,7 +1735,7 @@ 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="org9a90aa5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga260a77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1790,8 +1814,8 @@ angular momentum up to <code>lmax</code>.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb2d51c0" class="outline-4">
|
<div id="outline-container-org30e639c" class="outline-4">
|
||||||
<h4 id="orgb2d51c0"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
<h4 id="org30e639c"><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>
|
||||||
@ -1816,8 +1840,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc6fa445" class="outline-4">
|
<div id="outline-container-org17b3153" class="outline-4">
|
||||||
<h4 id="orgc6fa445"><span class="section-number-4">3.2.2</span> C Header</h4>
|
<h4 id="org17b3153"><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_ao_polynomial_vgl</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
||||||
@ -1835,8 +1859,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org55dd59c" class="outline-4">
|
<div id="outline-container-org13c0291" class="outline-4">
|
||||||
<h4 id="org55dd59c"><span class="section-number-4">3.2.3</span> Source</h4>
|
<h4 id="org13c0291"><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>
|
||||||
@ -1971,16 +1995,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org82a4746" class="outline-4">
|
<div id="outline-container-orgb1b24fb" class="outline-4">
|
||||||
<h4 id="org82a4746"><span class="section-number-4">3.2.4</span> C interface</h4>
|
<h4 id="orgb1b24fb"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org723ae0f" class="outline-4">
|
<div id="outline-container-org9f32dc9" class="outline-4">
|
||||||
<h4 id="org723ae0f"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
<h4 id="org9f32dc9"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org669ec1a" class="outline-4">
|
<div id="outline-container-org7fd3237" class="outline-4">
|
||||||
<h4 id="org669ec1a"><span class="section-number-4">3.2.6</span> Test</h4>
|
<h4 id="org7fd3237"><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)
|
||||||
@ -2085,13 +2109,13 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd839e85" class="outline-2">
|
<div id="outline-container-org8325012" class="outline-2">
|
||||||
<h2 id="orgd839e85"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
<h2 id="org8325012"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||||
</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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#org4b3b5ce">1. Context handling</a>
|
<li><a href="#org356bfd6">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org021a204">1.1. Data structure</a></li>
|
<li><a href="#orga280a26">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgceb3171">1.2. Creation</a></li>
|
<li><a href="#orgc8e744b">1.2. Creation</a></li>
|
||||||
<li><a href="#orga4a1202">1.3. Locking</a></li>
|
<li><a href="#org8695a12">1.3. Locking</a></li>
|
||||||
<li><a href="#orgd3070f8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org29c8e1b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org5116ee3">1.5. Destroy</a></li>
|
<li><a href="#orgaabdb0a">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4b3b5ce" class="outline-2">
|
<div id="outline-container-org356bfd6" class="outline-2">
|
||||||
<h2 id="org4b3b5ce"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="org356bfd6"><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="org55a4a2a"><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="orgfacb560"><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-org021a204" class="outline-3">
|
<div id="outline-container-orga280a26" class="outline-3">
|
||||||
<h3 id="org021a204"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orga280a26"><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="#orgceb3171">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org5116ee3">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgd3070f8">qmckl<sub>context</sub><sub>copy</sub></a>
|
<a href="#orgc8e744b">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgaabdb0a">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org29c8e1b">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-orgceb3171" class="outline-3">
|
<div id="outline-container-orgc8e744b" class="outline-3">
|
||||||
<h3 id="orgceb3171"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgc8e744b"><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-orga4a1202" class="outline-3">
|
<div id="outline-container-org8695a12" class="outline-3">
|
||||||
<h3 id="orga4a1202"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="org8695a12"><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-orgd3070f8" class="outline-3">
|
<div id="outline-container-org29c8e1b" class="outline-3">
|
||||||
<h3 id="orgd3070f8"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org29c8e1b"><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-org5116ee3" class="outline-3">
|
<div id="outline-container-orgaabdb0a" class="outline-3">
|
||||||
<h3 id="org5116ee3"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="orgaabdb0a"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#org520644c">1. Squared distance</a>
|
<li><a href="#org5d2e4b7">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd94f060">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org816fbf5">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdde86c8">1.1.1. Requirements</a></li>
|
<li><a href="#org21fca1e">1.1.1. Requirements</a></li>
|
||||||
<li><a href="#org72f50ee">1.1.2. C header</a></li>
|
<li><a href="#org20b61ad">1.1.2. C header</a></li>
|
||||||
<li><a href="#org38c7e59">1.1.3. Source</a></li>
|
<li><a href="#org5b21334">1.1.3. Source</a></li>
|
||||||
<li><a href="#orgd11924b">1.1.4. Performance</a></li>
|
<li><a href="#org36bf0c2">1.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org00c8852">2. Distance</a>
|
<li><a href="#org4a87fb2">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org23824a5">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org86de2de">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org919ac53">2.1.1. Requirements</a></li>
|
<li><a href="#org6ce4b8d">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org16f30ef">2.1.2. C header</a></li>
|
<li><a href="#org78314b7">2.1.2. C header</a></li>
|
||||||
<li><a href="#orgf5353d1">2.1.3. Source</a></li>
|
<li><a href="#orga78cfcc">2.1.3. Source</a></li>
|
||||||
<li><a href="#org6aada56">2.1.4. Performance</a></li>
|
<li><a href="#orgc54812e">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org62d671d">3. Rescaled Distance</a>
|
<li><a href="#org92307b7">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8cce669">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org975f3a7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2b7ea98">3.1.1. Requirements</a></li>
|
<li><a href="#org8b11083">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org880b2d6">3.1.2. C header</a></li>
|
<li><a href="#orgbc5f1ab">3.1.2. C header</a></li>
|
||||||
<li><a href="#org80bbb36">3.1.3. Source</a></li>
|
<li><a href="#orgbbded4a">3.1.3. Source</a></li>
|
||||||
<li><a href="#org88ce027">3.1.4. Performance</a></li>
|
<li><a href="#org62f5b75">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0c52ca9">4. Rescaled Distance Derivatives</a>
|
<li><a href="#orgb9b2761">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgda7ec53">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
<li><a href="#org0fc7cc1">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfcce2aa">4.1.1. Requirements</a></li>
|
<li><a href="#org8eeacea">4.1.1. Requirements</a></li>
|
||||||
<li><a href="#orge42e450">4.1.2. C header</a></li>
|
<li><a href="#org5973620">4.1.2. C header</a></li>
|
||||||
<li><a href="#orgb121807">4.1.3. Source</a></li>
|
<li><a href="#orgeb37e79">4.1.3. Source</a></li>
|
||||||
<li><a href="#org69372b7">4.1.4. Performance</a></li>
|
<li><a href="#orgf7eeac9">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-org520644c" class="outline-2">
|
<div id="outline-container-org5d2e4b7" class="outline-2">
|
||||||
<h2 id="org520644c"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org5d2e4b7"><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-orgd94f060" class="outline-3">
|
<div id="outline-container-org816fbf5" class="outline-3">
|
||||||
<h3 id="orgd94f060"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org816fbf5"><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="orgfd657c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org917f5bb" 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-orgdde86c8" class="outline-4">
|
<div id="outline-container-org21fca1e" class="outline-4">
|
||||||
<h4 id="orgdde86c8"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
<h4 id="org21fca1e"><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-org72f50ee" class="outline-4">
|
<div id="outline-container-org20b61ad" class="outline-4">
|
||||||
<h4 id="org72f50ee"><span class="section-number-4">1.1.2</span> C header</h4>
|
<h4 id="org20b61ad"><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-org38c7e59" class="outline-4">
|
<div id="outline-container-org5b21334" class="outline-4">
|
||||||
<h4 id="org38c7e59"><span class="section-number-4">1.1.3</span> Source</h4>
|
<h4 id="org5b21334"><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-orgd11924b" class="outline-4">
|
<div id="outline-container-org36bf0c2" class="outline-4">
|
||||||
<h4 id="orgd11924b"><span class="section-number-4">1.1.4</span> Performance</h4>
|
<h4 id="org36bf0c2"><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-org00c8852" class="outline-2">
|
<div id="outline-container-org4a87fb2" class="outline-2">
|
||||||
<h2 id="org00c8852"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="org4a87fb2"><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-org23824a5" class="outline-3">
|
<div id="outline-container-org86de2de" class="outline-3">
|
||||||
<h3 id="org23824a5"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org86de2de"><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="orgaa53d01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0af85a1" 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-org919ac53" class="outline-4">
|
<div id="outline-container-org6ce4b8d" class="outline-4">
|
||||||
<h4 id="org919ac53"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org6ce4b8d"><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-org16f30ef" class="outline-4">
|
<div id="outline-container-org78314b7" class="outline-4">
|
||||||
<h4 id="org16f30ef"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="org78314b7"><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-orgf5353d1" class="outline-4">
|
<div id="outline-container-orga78cfcc" class="outline-4">
|
||||||
<h4 id="orgf5353d1"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="orga78cfcc"><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-org6aada56" class="outline-4">
|
<div id="outline-container-orgc54812e" class="outline-4">
|
||||||
<h4 id="org6aada56"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="orgc54812e"><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-org62d671d" class="outline-2">
|
<div id="outline-container-org92307b7" class="outline-2">
|
||||||
<h2 id="org62d671d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org92307b7"><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-org8cce669" class="outline-3">
|
<div id="outline-container-org975f3a7" class="outline-3">
|
||||||
<h3 id="org8cce669"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org975f3a7"><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="orgde1f257" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga83810a" 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-org2b7ea98" class="outline-4">
|
<div id="outline-container-org8b11083" class="outline-4">
|
||||||
<h4 id="org2b7ea98"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org8b11083"><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-org880b2d6" class="outline-4">
|
<div id="outline-container-orgbc5f1ab" class="outline-4">
|
||||||
<h4 id="org880b2d6"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="orgbc5f1ab"><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-org80bbb36" class="outline-4">
|
<div id="outline-container-orgbbded4a" class="outline-4">
|
||||||
<h4 id="org80bbb36"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="orgbbded4a"><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-org88ce027" class="outline-4">
|
<div id="outline-container-org62f5b75" class="outline-4">
|
||||||
<h4 id="org88ce027"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org62f5b75"><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-org0c52ca9" class="outline-2">
|
<div id="outline-container-orgb9b2761" class="outline-2">
|
||||||
<h2 id="org0c52ca9"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="orgb9b2761"><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-orgda7ec53" class="outline-3">
|
<div id="outline-container-org0fc7cc1" class="outline-3">
|
||||||
<h3 id="orgda7ec53"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
<h3 id="org0fc7cc1"><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="org333af8c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc4b7593" 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-orgfcce2aa" class="outline-4">
|
<div id="outline-container-org8eeacea" class="outline-4">
|
||||||
<h4 id="orgfcce2aa"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
<h4 id="org8eeacea"><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-orge42e450" class="outline-4">
|
<div id="outline-container-org5973620" class="outline-4">
|
||||||
<h4 id="orge42e450"><span class="section-number-4">4.1.2</span> C header</h4>
|
<h4 id="org5973620"><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-orgb121807" class="outline-4">
|
<div id="outline-container-orgeb37e79" class="outline-4">
|
||||||
<h4 id="orgb121807"><span class="section-number-4">4.1.3</span> Source</h4>
|
<h4 id="orgeb37e79"><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-org69372b7" class="outline-4">
|
<div id="outline-container-orgf7eeac9" class="outline-4">
|
||||||
<h4 id="org69372b7"><span class="section-number-4">4.1.4</span> Performance</h4>
|
<h4 id="orgf7eeac9"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#org97f9ae8">1. Context</a>
|
<li><a href="#orge14630e">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgee7a10a">1.1. Data structure</a></li>
|
<li><a href="#org33e714d">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgb12fe56">1.2. Access functions</a>
|
<li><a href="#org39ba150">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0df9b18">1.2.1. Number of electrons</a></li>
|
<li><a href="#org211b1eb">1.2.1. Number of electrons</a></li>
|
||||||
<li><a href="#org51bf3af">1.2.2. Number of walkers</a></li>
|
<li><a href="#org2d58ba8">1.2.2. Number of walkers</a></li>
|
||||||
<li><a href="#orgabc2b69">1.2.3. Scaling factors Kappa</a></li>
|
<li><a href="#org11585fc">1.2.3. Scaling factors Kappa</a></li>
|
||||||
<li><a href="#org68beaf5">1.2.4. Electron coordinates</a></li>
|
<li><a href="#org001c423">1.2.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf637077">1.3. Initialization functions</a></li>
|
<li><a href="#org96d3833">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgbd901ce">1.4. Test</a></li>
|
<li><a href="#org7af7727">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org196a3c5">2. Computation</a>
|
<li><a href="#orgc2f6a96">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3f01565">2.1. Electron-electron distances</a>
|
<li><a href="#orgd1eb6c1">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4cbabf6">2.1.1. Get</a></li>
|
<li><a href="#orgb986c00">2.1.1. Get</a></li>
|
||||||
<li><a href="#org33aa2c4">2.1.2. Compute</a></li>
|
<li><a href="#org91763b5">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgdebeb1f">2.1.3. Test</a></li>
|
<li><a href="#org1e92f9f">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org14887b8">2.2. Electron-electron rescaled distances</a>
|
<li><a href="#org3ff55d6">2.2. Electron-electron rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd77e23a">2.2.1. Get</a></li>
|
<li><a href="#orge9bb0b1">2.2.1. Get</a></li>
|
||||||
<li><a href="#org3240e73">2.2.2. Compute</a></li>
|
<li><a href="#org27d6da6">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org402b61b">2.2.3. Test</a></li>
|
<li><a href="#org439ce3e">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbce2fe8">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
<li><a href="#org1481c43">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4367734">2.3.1. Get</a></li>
|
<li><a href="#org1fc3024">2.3.1. Get</a></li>
|
||||||
<li><a href="#org9b6cc63">2.3.2. Compute</a></li>
|
<li><a href="#orgf77812f">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orgfb60d01">2.3.3. Test</a></li>
|
<li><a href="#orgb05afb2">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org05bb850">2.4. Electron-nucleus distances</a>
|
<li><a href="#org0da6fbd">2.4. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf20074d">2.4.1. Get</a></li>
|
<li><a href="#org0418174">2.4.1. Get</a></li>
|
||||||
<li><a href="#org46b70f5">2.4.2. Compute</a></li>
|
<li><a href="#org0b672c9">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org3c5046a">2.4.3. Test</a></li>
|
<li><a href="#orgb3f8825">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org09f1bb7">2.5. Electron-nucleus rescaled distances</a>
|
<li><a href="#org30f1a63">2.5. Electron-nucleus rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga40806a">2.5.1. Get</a></li>
|
<li><a href="#org6074190">2.5.1. Get</a></li>
|
||||||
<li><a href="#orgc5c052e">2.5.2. Compute</a></li>
|
<li><a href="#org91d77c8">2.5.2. Compute</a></li>
|
||||||
<li><a href="#org5d2ccc6">2.5.3. Test</a></li>
|
<li><a href="#orgaf15513">2.5.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org90e980f">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
<li><a href="#org5b40cb3">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge25ac7a">2.6.1. Get</a></li>
|
<li><a href="#orge001c7b">2.6.1. Get</a></li>
|
||||||
<li><a href="#org275157d">2.6.2. Compute</a></li>
|
<li><a href="#org8ee5a89">2.6.2. Compute</a></li>
|
||||||
<li><a href="#orga25bdab">2.6.3. Test</a></li>
|
<li><a href="#org08fe80b">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-org97f9ae8" class="outline-2">
|
<div id="outline-container-orge14630e" class="outline-2">
|
||||||
<h2 id="org97f9ae8"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orge14630e"><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-orgee7a10a" class="outline-3">
|
<div id="outline-container-org33e714d" class="outline-3">
|
||||||
<h3 id="orgee7a10a"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org33e714d"><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-orgb12fe56" class="outline-3">
|
<div id="outline-container-org39ba150" class="outline-3">
|
||||||
<h3 id="orgb12fe56"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org39ba150"><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-org0df9b18" class="outline-4">
|
<div id="outline-container-org211b1eb" class="outline-4">
|
||||||
<h4 id="org0df9b18"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
<h4 id="org211b1eb"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51bf3af" class="outline-4">
|
<div id="outline-container-org2d58ba8" class="outline-4">
|
||||||
<h4 id="org51bf3af"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
<h4 id="org2d58ba8"><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-orgabc2b69" class="outline-4">
|
<div id="outline-container-org11585fc" class="outline-4">
|
||||||
<h4 id="orgabc2b69"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
<h4 id="org11585fc"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68beaf5" class="outline-4">
|
<div id="outline-container-org001c423" class="outline-4">
|
||||||
<h4 id="org68beaf5"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
<h4 id="org001c423"><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-orgf637077" class="outline-3">
|
<div id="outline-container-org96d3833" class="outline-3">
|
||||||
<h3 id="orgf637077"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org96d3833"><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-orgbd901ce" class="outline-3">
|
<div id="outline-container-org7af7727" class="outline-3">
|
||||||
<h3 id="orgbd901ce"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org7af7727"><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-org196a3c5" class="outline-2">
|
<div id="outline-container-orgc2f6a96" class="outline-2">
|
||||||
<h2 id="org196a3c5"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgc2f6a96"><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-org3f01565" class="outline-3">
|
<div id="outline-container-orgd1eb6c1" class="outline-3">
|
||||||
<h3 id="org3f01565"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="orgd1eb6c1"><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-org4cbabf6" class="outline-4">
|
<div id="outline-container-orgb986c00" class="outline-4">
|
||||||
<h4 id="org4cbabf6"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgb986c00"><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-org33aa2c4" class="outline-4">
|
<div id="outline-container-org91763b5" class="outline-4">
|
||||||
<h4 id="org33aa2c4"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org91763b5"><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="org95b94b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5808412" 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-orgdebeb1f" class="outline-4">
|
<div id="outline-container-org1e92f9f" class="outline-4">
|
||||||
<h4 id="orgdebeb1f"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org1e92f9f"><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-org14887b8" class="outline-3">
|
<div id="outline-container-org3ff55d6" class="outline-3">
|
||||||
<h3 id="org14887b8"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
<h3 id="org3ff55d6"><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-orgd77e23a" class="outline-4">
|
<div id="outline-container-orge9bb0b1" class="outline-4">
|
||||||
<h4 id="orgd77e23a"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orge9bb0b1"><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-org3240e73" class="outline-4">
|
<div id="outline-container-org27d6da6" class="outline-4">
|
||||||
<h4 id="org3240e73"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org27d6da6"><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="orgfaca5f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf67d35f" 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-org402b61b" class="outline-4">
|
<div id="outline-container-org439ce3e" class="outline-4">
|
||||||
<h4 id="org402b61b"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org439ce3e"><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-orgbce2fe8" class="outline-3">
|
<div id="outline-container-org1481c43" class="outline-3">
|
||||||
<h3 id="orgbce2fe8"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
<h3 id="org1481c43"><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-org4367734" class="outline-4">
|
<div id="outline-container-org1fc3024" class="outline-4">
|
||||||
<h4 id="org4367734"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org1fc3024"><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-org9b6cc63" class="outline-4">
|
<div id="outline-container-orgf77812f" class="outline-4">
|
||||||
<h4 id="org9b6cc63"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="orgf77812f"><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="org9b1bfab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge9c3209" 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-orgfb60d01" class="outline-4">
|
<div id="outline-container-orgb05afb2" class="outline-4">
|
||||||
<h4 id="orgfb60d01"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orgb05afb2"><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-org05bb850" class="outline-3">
|
<div id="outline-container-org0da6fbd" class="outline-3">
|
||||||
<h3 id="org05bb850"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
<h3 id="org0da6fbd"><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-orgf20074d" class="outline-4">
|
<div id="outline-container-org0418174" class="outline-4">
|
||||||
<h4 id="orgf20074d"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org0418174"><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-org46b70f5" class="outline-4">
|
<div id="outline-container-org0b672c9" class="outline-4">
|
||||||
<h4 id="org46b70f5"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org0b672c9"><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="orgd4f4624" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1b13086" 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-org3c5046a" class="outline-4">
|
<div id="outline-container-orgb3f8825" class="outline-4">
|
||||||
<h4 id="org3c5046a"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="orgb3f8825"><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-org09f1bb7" class="outline-3">
|
<div id="outline-container-org30f1a63" class="outline-3">
|
||||||
<h3 id="org09f1bb7"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
<h3 id="org30f1a63"><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-orga40806a" class="outline-4">
|
<div id="outline-container-org6074190" class="outline-4">
|
||||||
<h4 id="orga40806a"><span class="section-number-4">2.5.1</span> Get</h4>
|
<h4 id="org6074190"><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-orgc5c052e" class="outline-4">
|
<div id="outline-container-org91d77c8" class="outline-4">
|
||||||
<h4 id="orgc5c052e"><span class="section-number-4">2.5.2</span> Compute</h4>
|
<h4 id="org91d77c8"><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="orgb69c19f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0322a87" 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-org5d2ccc6" class="outline-4">
|
<div id="outline-container-orgaf15513" class="outline-4">
|
||||||
<h4 id="org5d2ccc6"><span class="section-number-4">2.5.3</span> Test</h4>
|
<h4 id="orgaf15513"><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-org90e980f" class="outline-3">
|
<div id="outline-container-org5b40cb3" class="outline-3">
|
||||||
<h3 id="org90e980f"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
<h3 id="org5b40cb3"><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-orge25ac7a" class="outline-4">
|
<div id="outline-container-orge001c7b" class="outline-4">
|
||||||
<h4 id="orge25ac7a"><span class="section-number-4">2.6.1</span> Get</h4>
|
<h4 id="orge001c7b"><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-org275157d" class="outline-4">
|
<div id="outline-container-org8ee5a89" class="outline-4">
|
||||||
<h4 id="org275157d"><span class="section-number-4">2.6.2</span> Compute</h4>
|
<h4 id="org8ee5a89"><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="org1ba2307" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2e1d99b" 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-orga25bdab" class="outline-4">
|
<div id="outline-container-org08fe80b" class="outline-4">
|
||||||
<h4 id="orga25bdab"><span class="section-number-4">2.6.3</span> Test</h4>
|
<h4 id="org08fe80b"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#org402bdd3">1. Decoding errors</a></li>
|
<li><a href="#org0d6df87">1. Decoding errors</a></li>
|
||||||
<li><a href="#orga042802">2. Data structure in context</a></li>
|
<li><a href="#org6510dc1">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgb43021f">3. Updating errors in the context</a></li>
|
<li><a href="#org978f817">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org7e7717e">4. Get the error</a></li>
|
<li><a href="#org47acaaa">4. Get the error</a></li>
|
||||||
<li><a href="#orgdaacd63">5. Failing</a></li>
|
<li><a href="#org17a4cb9">5. Failing</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org402bdd3" class="outline-2">
|
<div id="outline-container-org0d6df87" class="outline-2">
|
||||||
<h2 id="org402bdd3"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org0d6df87"><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-orga042802" class="outline-2">
|
<div id="outline-container-org6510dc1" class="outline-2">
|
||||||
<h2 id="orga042802"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="org6510dc1"><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-orgb43021f" class="outline-2">
|
<div id="outline-container-org978f817" class="outline-2">
|
||||||
<h2 id="orgb43021f"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org978f817"><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-org7e7717e" class="outline-2">
|
<div id="outline-container-org47acaaa" class="outline-2">
|
||||||
<h2 id="org7e7717e"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org47acaaa"><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-orgdaacd63" class="outline-2">
|
<div id="outline-container-org17a4cb9" class="outline-2">
|
||||||
<h2 id="orgdaacd63"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org17a4cb9"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#orgd25eef6">1. Context</a>
|
<li><a href="#org37796f6">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdac9928">1.1. Data structure</a></li>
|
<li><a href="#org8587f47">1.1. Data structure</a></li>
|
||||||
<li><a href="#org3ec6592">1.2. Access functions</a></li>
|
<li><a href="#orgfd67e10">1.2. Access functions</a></li>
|
||||||
<li><a href="#org5013ba9">1.3. Initialization functions</a></li>
|
<li><a href="#org7b941af">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgad92b9f">1.4. Test</a></li>
|
<li><a href="#org52c93e3">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7fe52de">2. Computation</a>
|
<li><a href="#org337af31">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4fbf2b5">2.1. Asymptotic component for \(f_{ee}\)</a>
|
<li><a href="#org01d2c87">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3c0b304">2.1.1. Get</a></li>
|
<li><a href="#orgef3aadf">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgf4daa54">2.1.2. Compute</a></li>
|
<li><a href="#orgcdab857">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org0110411">2.1.3. Test</a></li>
|
<li><a href="#org23dfd27">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge9a9c9a">2.2. Electron-electron component \(f_{ee}\)</a>
|
<li><a href="#orgdebeb35">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc0e8160">2.2.1. Get</a></li>
|
<li><a href="#orgfd8ba6c">2.2.1. Get</a></li>
|
||||||
<li><a href="#org5fb9aa7">2.2.2. Compute</a></li>
|
<li><a href="#org8cbf4ec">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org2bb582f">2.2.3. Test</a></li>
|
<li><a href="#org98ea3a3">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3cc15b5">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
<li><a href="#org6eb68aa">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc31b44c">2.3.1. Get</a></li>
|
<li><a href="#orgaec66dd">2.3.1. Get</a></li>
|
||||||
<li><a href="#orga85eedd">2.3.2. Compute</a></li>
|
<li><a href="#orgfd9b428">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org78bb654">2.3.3. Test</a></li>
|
<li><a href="#orgf862d5a">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3fbc8ba">2.4. Electron-nucleus component \(f_{en}\)</a>
|
<li><a href="#org1ca2c18">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org38b4daf">2.4.1. Get</a></li>
|
<li><a href="#org009ecee">2.4.1. Get</a></li>
|
||||||
<li><a href="#orga20ba06">2.4.2. Compute</a></li>
|
<li><a href="#org606e6cc">2.4.2. Compute</a></li>
|
||||||
<li><a href="#orgd637fcb">2.4.3. Test</a></li>
|
<li><a href="#org5de399b">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org51a8777">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
<li><a href="#org91856aa">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9fcf938">2.5.1. Get</a></li>
|
<li><a href="#orgedf1434">2.5.1. Get</a></li>
|
||||||
<li><a href="#org8e523a0">2.5.2. Compute</a></li>
|
<li><a href="#org6dc309c">2.5.2. Compute</a></li>
|
||||||
<li><a href="#orgfd19bad">2.5.3. Test</a></li>
|
<li><a href="#org4434096">2.5.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb08ea65">2.6. Electron-electron rescaled distances for each order</a>
|
<li><a href="#org48f4b0a">2.6. Electron-electron rescaled distances for each order</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcdf2a72">2.6.1. Get</a></li>
|
<li><a href="#orgfaa7c5c">2.6.1. Get</a></li>
|
||||||
<li><a href="#org6f39dbd">2.6.2. Compute</a></li>
|
<li><a href="#orgf6faa54">2.6.2. Compute</a></li>
|
||||||
<li><a href="#orgb554725">2.6.3. Test</a></li>
|
<li><a href="#orgaff6adb">2.6.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga24a513">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
<li><a href="#orgcf3b0c1">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org88271f6">2.7.1. Get</a></li>
|
<li><a href="#org49b11f3">2.7.1. Get</a></li>
|
||||||
<li><a href="#orgc7088b6">2.7.2. Compute</a></li>
|
<li><a href="#orgdfd44e0">2.7.2. Compute</a></li>
|
||||||
<li><a href="#org45fd747">2.7.3. Test</a></li>
|
<li><a href="#orge31d432">2.7.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge5db37e">2.8. Electron-nucleus rescaled distances for each order</a>
|
<li><a href="#org9fae256">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7597ff9">2.8.1. Get</a></li>
|
<li><a href="#orgb6442d5">2.8.1. Get</a></li>
|
||||||
<li><a href="#org4089f83">2.8.2. Compute</a></li>
|
<li><a href="#org1d700ab">2.8.2. Compute</a></li>
|
||||||
<li><a href="#org954bce4">2.8.3. Test</a></li>
|
<li><a href="#orgcf73438">2.8.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4caaac3">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
<li><a href="#orgbeadc61">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org73067cd">2.9.1. Get</a></li>
|
<li><a href="#org2e8e624">2.9.1. Get</a></li>
|
||||||
<li><a href="#org271f47d">2.9.2. Compute</a></li>
|
<li><a href="#orgbc18b80">2.9.2. Compute</a></li>
|
||||||
<li><a href="#org41c7ad2">2.9.3. Test</a></li>
|
<li><a href="#orgdcf8dc1">2.9.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbff6e37">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
<li><a href="#orga7828c7">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org015eec2">2.10.1. Get</a></li>
|
<li><a href="#orgafe2044">2.10.1. Get</a></li>
|
||||||
<li><a href="#orgaf7a3a8">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
<li><a href="#orgbfa90ba">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||||
<li><a href="#orgcfeb1cf">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
<li><a href="#org9920767">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||||
<li><a href="#orge4cff1d">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
<li><a href="#org8260dbf">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||||
<li><a href="#org73880a2">2.10.5. Test</a></li>
|
<li><a href="#orgdf9c8aa">2.10.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org64b60c8">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
<li><a href="#orge5c65e6">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc26d2f4">2.11.1. Get</a></li>
|
<li><a href="#orgf0ac7ff">2.11.1. Get</a></li>
|
||||||
<li><a href="#orga5322a7">2.11.2. Compute</a></li>
|
<li><a href="#org88d4031">2.11.2. Compute</a></li>
|
||||||
<li><a href="#org23e2638">2.11.3. Test</a></li>
|
<li><a href="#org0890b9e">2.11.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org81ada8f">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
<li><a href="#org445b75d">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org00557d1">2.12.1. Get</a></li>
|
<li><a href="#org3f664aa">2.12.1. Get</a></li>
|
||||||
<li><a href="#org44f2e5b">2.12.2. Compute</a></li>
|
<li><a href="#org81034fc">2.12.2. Compute</a></li>
|
||||||
<li><a href="#orga34905e">2.12.3. Test</a></li>
|
<li><a href="#org01e9524">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-orgd25eef6" class="outline-2">
|
<div id="outline-container-org37796f6" class="outline-2">
|
||||||
<h2 id="orgd25eef6"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org37796f6"><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="org164fdde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4967b07" 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="org1a27f39"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
<pre class="src src-python" id="orgceb728e"><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-orgdac9928" class="outline-3">
|
<div id="outline-container-org8587f47" class="outline-3">
|
||||||
<h3 id="orgdac9928"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org8587f47"><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-org3ec6592" class="outline-3">
|
<div id="outline-container-orgfd67e10" class="outline-3">
|
||||||
<h3 id="org3ec6592"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgfd67e10"><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-org5013ba9" class="outline-3">
|
<div id="outline-container-org7b941af" class="outline-3">
|
||||||
<h3 id="org5013ba9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org7b941af"><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-orgad92b9f" class="outline-3">
|
<div id="outline-container-org52c93e3" class="outline-3">
|
||||||
<h3 id="orgad92b9f"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org52c93e3"><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-org7fe52de" class="outline-2">
|
<div id="outline-container-org337af31" class="outline-2">
|
||||||
<h2 id="org7fe52de"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org337af31"><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-org4fbf2b5" class="outline-3">
|
<div id="outline-container-org01d2c87" class="outline-3">
|
||||||
<h3 id="org4fbf2b5"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
<h3 id="org01d2c87"><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-org3c0b304" class="outline-4">
|
<div id="outline-container-orgef3aadf" class="outline-4">
|
||||||
<h4 id="org3c0b304"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgef3aadf"><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-orgf4daa54" class="outline-4">
|
<div id="outline-container-orgcdab857" class="outline-4">
|
||||||
<h4 id="orgf4daa54"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgcdab857"><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="orgfd46bad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2a74c1e" 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-org0110411" class="outline-4">
|
<div id="outline-container-org23dfd27" class="outline-4">
|
||||||
<h4 id="org0110411"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org23dfd27"><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-orge9a9c9a" class="outline-3">
|
<div id="outline-container-orgdebeb35" class="outline-3">
|
||||||
<h3 id="orge9a9c9a"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
<h3 id="orgdebeb35"><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-orgc0e8160" class="outline-4">
|
<div id="outline-container-orgfd8ba6c" class="outline-4">
|
||||||
<h4 id="orgc0e8160"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgfd8ba6c"><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-org5fb9aa7" class="outline-4">
|
<div id="outline-container-org8cbf4ec" class="outline-4">
|
||||||
<h4 id="org5fb9aa7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org8cbf4ec"><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="org1d718e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org74ab9d1" 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-org2bb582f" class="outline-4">
|
<div id="outline-container-org98ea3a3" class="outline-4">
|
||||||
<h4 id="org2bb582f"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org98ea3a3"><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-org3cc15b5" class="outline-3">
|
<div id="outline-container-org6eb68aa" class="outline-3">
|
||||||
<h3 id="org3cc15b5"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
<h3 id="org6eb68aa"><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-orgc31b44c" class="outline-4">
|
<div id="outline-container-orgaec66dd" class="outline-4">
|
||||||
<h4 id="orgc31b44c"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgaec66dd"><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-orga85eedd" class="outline-4">
|
<div id="outline-container-orgfd9b428" class="outline-4">
|
||||||
<h4 id="orga85eedd"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="orgfd9b428"><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="orgd908cf6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9622d47" 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-org78bb654" class="outline-4">
|
<div id="outline-container-orgf862d5a" class="outline-4">
|
||||||
<h4 id="org78bb654"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orgf862d5a"><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-org3fbc8ba" class="outline-3">
|
<div id="outline-container-org1ca2c18" class="outline-3">
|
||||||
<h3 id="org3fbc8ba"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
<h3 id="org1ca2c18"><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-org38b4daf" class="outline-4">
|
<div id="outline-container-org009ecee" class="outline-4">
|
||||||
<h4 id="org38b4daf"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org009ecee"><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-orga20ba06" class="outline-4">
|
<div id="outline-container-org606e6cc" class="outline-4">
|
||||||
<h4 id="orga20ba06"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org606e6cc"><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="org999e4d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org98602c8" 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-orgd637fcb" class="outline-4">
|
<div id="outline-container-org5de399b" class="outline-4">
|
||||||
<h4 id="orgd637fcb"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="org5de399b"><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-org51a8777" class="outline-3">
|
<div id="outline-container-org91856aa" class="outline-3">
|
||||||
<h3 id="org51a8777"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
<h3 id="org91856aa"><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-org9fcf938" class="outline-4">
|
<div id="outline-container-orgedf1434" class="outline-4">
|
||||||
<h4 id="org9fcf938"><span class="section-number-4">2.5.1</span> Get</h4>
|
<h4 id="orgedf1434"><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-org8e523a0" class="outline-4">
|
<div id="outline-container-org6dc309c" class="outline-4">
|
||||||
<h4 id="org8e523a0"><span class="section-number-4">2.5.2</span> Compute</h4>
|
<h4 id="org6dc309c"><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="org7fa8929" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org52ec177" 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-orgfd19bad" class="outline-4">
|
<div id="outline-container-org4434096" class="outline-4">
|
||||||
<h4 id="orgfd19bad"><span class="section-number-4">2.5.3</span> Test</h4>
|
<h4 id="org4434096"><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-orgb08ea65" class="outline-3">
|
<div id="outline-container-org48f4b0a" class="outline-3">
|
||||||
<h3 id="orgb08ea65"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
<h3 id="org48f4b0a"><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-orgcdf2a72" class="outline-4">
|
<div id="outline-container-orgfaa7c5c" class="outline-4">
|
||||||
<h4 id="orgcdf2a72"><span class="section-number-4">2.6.1</span> Get</h4>
|
<h4 id="orgfaa7c5c"><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-org6f39dbd" class="outline-4">
|
<div id="outline-container-orgf6faa54" class="outline-4">
|
||||||
<h4 id="org6f39dbd"><span class="section-number-4">2.6.2</span> Compute</h4>
|
<h4 id="orgf6faa54"><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="org0dbf9e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf5217eb" 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-orgb554725" class="outline-4">
|
<div id="outline-container-orgaff6adb" class="outline-4">
|
||||||
<h4 id="orgb554725"><span class="section-number-4">2.6.3</span> Test</h4>
|
<h4 id="orgaff6adb"><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-orga24a513" class="outline-3">
|
<div id="outline-container-orgcf3b0c1" class="outline-3">
|
||||||
<h3 id="orga24a513"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
<h3 id="orgcf3b0c1"><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-org88271f6" class="outline-4">
|
<div id="outline-container-org49b11f3" class="outline-4">
|
||||||
<h4 id="org88271f6"><span class="section-number-4">2.7.1</span> Get</h4>
|
<h4 id="org49b11f3"><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-orgc7088b6" class="outline-4">
|
<div id="outline-container-orgdfd44e0" class="outline-4">
|
||||||
<h4 id="orgc7088b6"><span class="section-number-4">2.7.2</span> Compute</h4>
|
<h4 id="orgdfd44e0"><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="orge749f1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1c41156" 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-org45fd747" class="outline-4">
|
<div id="outline-container-orge31d432" class="outline-4">
|
||||||
<h4 id="org45fd747"><span class="section-number-4">2.7.3</span> Test</h4>
|
<h4 id="orge31d432"><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-orge5db37e" class="outline-3">
|
<div id="outline-container-org9fae256" class="outline-3">
|
||||||
<h3 id="orge5db37e"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
<h3 id="org9fae256"><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-org7597ff9" class="outline-4">
|
<div id="outline-container-orgb6442d5" class="outline-4">
|
||||||
<h4 id="org7597ff9"><span class="section-number-4">2.8.1</span> Get</h4>
|
<h4 id="orgb6442d5"><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-org4089f83" class="outline-4">
|
<div id="outline-container-org1d700ab" class="outline-4">
|
||||||
<h4 id="org4089f83"><span class="section-number-4">2.8.2</span> Compute</h4>
|
<h4 id="org1d700ab"><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="org254c012" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5e4e66d" 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-org954bce4" class="outline-4">
|
<div id="outline-container-orgcf73438" class="outline-4">
|
||||||
<h4 id="org954bce4"><span class="section-number-4">2.8.3</span> Test</h4>
|
<h4 id="orgcf73438"><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-org4caaac3" class="outline-3">
|
<div id="outline-container-orgbeadc61" class="outline-3">
|
||||||
<h3 id="org4caaac3"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
<h3 id="orgbeadc61"><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-org73067cd" class="outline-4">
|
<div id="outline-container-org2e8e624" class="outline-4">
|
||||||
<h4 id="org73067cd"><span class="section-number-4">2.9.1</span> Get</h4>
|
<h4 id="org2e8e624"><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-org271f47d" class="outline-4">
|
<div id="outline-container-orgbc18b80" class="outline-4">
|
||||||
<h4 id="org271f47d"><span class="section-number-4">2.9.2</span> Compute</h4>
|
<h4 id="orgbc18b80"><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="orgf3ed65e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org83c9f80" 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-org41c7ad2" class="outline-4">
|
<div id="outline-container-orgdcf8dc1" class="outline-4">
|
||||||
<h4 id="org41c7ad2"><span class="section-number-4">2.9.3</span> Test</h4>
|
<h4 id="orgdcf8dc1"><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-orgbff6e37" class="outline-3">
|
<div id="outline-container-orga7828c7" class="outline-3">
|
||||||
<h3 id="orgbff6e37"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
<h3 id="orga7828c7"><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-org015eec2" class="outline-4">
|
<div id="outline-container-orgafe2044" class="outline-4">
|
||||||
<h4 id="org015eec2"><span class="section-number-4">2.10.1</span> Get</h4>
|
<h4 id="orgafe2044"><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-orgaf7a3a8" class="outline-4">
|
<div id="outline-container-orgbfa90ba" class="outline-4">
|
||||||
<h4 id="orgaf7a3a8"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
<h4 id="orgbfa90ba"><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="org896df6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org47b973b" 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-orgcfeb1cf" class="outline-4">
|
<div id="outline-container-org9920767" class="outline-4">
|
||||||
<h4 id="orgcfeb1cf"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
<h4 id="org9920767"><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="orga1a8648" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf4ceb25" 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-orge4cff1d" class="outline-4">
|
<div id="outline-container-org8260dbf" class="outline-4">
|
||||||
<h4 id="orge4cff1d"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
<h4 id="org8260dbf"><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="org1b448b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1150c94" 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-org73880a2" class="outline-4">
|
<div id="outline-container-orgdf9c8aa" class="outline-4">
|
||||||
<h4 id="org73880a2"><span class="section-number-4">2.10.5</span> Test</h4>
|
<h4 id="orgdf9c8aa"><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-org64b60c8" class="outline-3">
|
<div id="outline-container-orge5c65e6" class="outline-3">
|
||||||
<h3 id="org64b60c8"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
<h3 id="orge5c65e6"><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-orgc26d2f4" class="outline-4">
|
<div id="outline-container-orgf0ac7ff" class="outline-4">
|
||||||
<h4 id="orgc26d2f4"><span class="section-number-4">2.11.1</span> Get</h4>
|
<h4 id="orgf0ac7ff"><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-orga5322a7" class="outline-4">
|
<div id="outline-container-org88d4031" class="outline-4">
|
||||||
<h4 id="orga5322a7"><span class="section-number-4">2.11.2</span> Compute</h4>
|
<h4 id="org88d4031"><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="orgff9c9c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org572e210" 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-org23e2638" class="outline-4">
|
<div id="outline-container-org0890b9e" class="outline-4">
|
||||||
<h4 id="org23e2638"><span class="section-number-4">2.11.3</span> Test</h4>
|
<h4 id="org0890b9e"><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-org81ada8f" class="outline-3">
|
<div id="outline-container-org445b75d" class="outline-3">
|
||||||
<h3 id="org81ada8f"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
<h3 id="org445b75d"><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-org00557d1" class="outline-4">
|
<div id="outline-container-org3f664aa" class="outline-4">
|
||||||
<h4 id="org00557d1"><span class="section-number-4">2.12.1</span> Get</h4>
|
<h4 id="org3f664aa"><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-org44f2e5b" class="outline-4">
|
<div id="outline-container-org81034fc" class="outline-4">
|
||||||
<h4 id="org44f2e5b"><span class="section-number-4">2.12.2</span> Compute</h4>
|
<h4 id="org81034fc"><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="org32e578a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2bf6417" 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-orga34905e" class="outline-4">
|
<div id="outline-container-org01e9524" class="outline-4">
|
||||||
<h4 id="orga34905e"><span class="section-number-4">2.12.3</span> Test</h4>
|
<h4 id="org01e9524"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#org4a38104">1. Memory data structure for the context</a></li>
|
<li><a href="#org35d6604">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#orgf8cf8e6">2. Passing info to allocation routines</a></li>
|
<li><a href="#orga7c4d8d">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org7f4fe91">3. Allocation/deallocation functions</a></li>
|
<li><a href="#orgb1d50d2">3. Allocation/deallocation functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4a38104" class="outline-2">
|
<div id="outline-container-org35d6604" class="outline-2">
|
||||||
<h2 id="org4a38104"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org35d6604"><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-orgf8cf8e6" class="outline-2">
|
<div id="outline-container-orga7c4d8d" class="outline-2">
|
||||||
<h2 id="orgf8cf8e6"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="orga7c4d8d"><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-org7f4fe91" class="outline-2">
|
<div id="outline-container-orgb1d50d2" class="outline-2">
|
||||||
<h2 id="org7f4fe91"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="orgb1d50d2"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#org84cd167">1. Context</a>
|
<li><a href="#orgdcd6100">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge9d2378">1.1. Data structure</a></li>
|
<li><a href="#orgb41b23c">1.1. Data structure</a></li>
|
||||||
<li><a href="#orga8ef59a">1.2. Access functions</a></li>
|
<li><a href="#orgba317f5">1.2. Access functions</a></li>
|
||||||
<li><a href="#org6ae76e6">1.3. Initialization functions</a></li>
|
<li><a href="#org62e7455">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org6837def">1.4. Test</a></li>
|
<li><a href="#orgf817046">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6f2f2a0">2. Computation</a>
|
<li><a href="#orga63cd7e">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7dc418c">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org838eb93">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2a7add8">2.1.1. Get</a></li>
|
<li><a href="#org7ae1498">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgf03eb29">2.1.2. Compute</a></li>
|
<li><a href="#org1f26585">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgb88d877">2.1.3. Test</a></li>
|
<li><a href="#orgd025136">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4c40bdd">2.2. Nucleus-nucleus rescaled distances</a>
|
<li><a href="#orge767766">2.2. Nucleus-nucleus rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0dc01a2">2.2.1. Get</a></li>
|
<li><a href="#org0863630">2.2.1. Get</a></li>
|
||||||
<li><a href="#org02ebb84">2.2.2. Compute</a></li>
|
<li><a href="#org84a0ac7">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org134b6f1">2.2.3. Test</a></li>
|
<li><a href="#org2de492c">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge51fc2f">2.3. Nuclear repulsion energy</a>
|
<li><a href="#org059d241">2.3. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org64daa8d">2.3.1. Get</a></li>
|
<li><a href="#orgea319e6">2.3.1. Get</a></li>
|
||||||
<li><a href="#org9fa677d">2.3.2. Compute</a></li>
|
<li><a href="#orgc14130e">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orgd706138">2.3.3. Test</a></li>
|
<li><a href="#org837874b">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-org84cd167" class="outline-2">
|
<div id="outline-container-orgdcd6100" class="outline-2">
|
||||||
<h2 id="org84cd167"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgdcd6100"><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-orge9d2378" class="outline-3">
|
<div id="outline-container-orgb41b23c" class="outline-3">
|
||||||
<h3 id="orge9d2378"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgb41b23c"><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-orga8ef59a" class="outline-3">
|
<div id="outline-container-orgba317f5" class="outline-3">
|
||||||
<h3 id="orga8ef59a"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgba317f5"><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-org6ae76e6" class="outline-3">
|
<div id="outline-container-org62e7455" class="outline-3">
|
||||||
<h3 id="org6ae76e6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org62e7455"><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-org6837def" class="outline-3">
|
<div id="outline-container-orgf817046" class="outline-3">
|
||||||
<h3 id="org6837def"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgf817046"><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-org6f2f2a0" class="outline-2">
|
<div id="outline-container-orga63cd7e" class="outline-2">
|
||||||
<h2 id="org6f2f2a0"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orga63cd7e"><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-org7dc418c" class="outline-3">
|
<div id="outline-container-org838eb93" class="outline-3">
|
||||||
<h3 id="org7dc418c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org838eb93"><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-org2a7add8" class="outline-4">
|
<div id="outline-container-org7ae1498" class="outline-4">
|
||||||
<h4 id="org2a7add8"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org7ae1498"><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-orgf03eb29" class="outline-4">
|
<div id="outline-container-org1f26585" class="outline-4">
|
||||||
<h4 id="orgf03eb29"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org1f26585"><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="orgaf6eeed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5eeb8c9" 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-orgb88d877" class="outline-4">
|
<div id="outline-container-orgd025136" class="outline-4">
|
||||||
<h4 id="orgb88d877"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgd025136"><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-org4c40bdd" class="outline-3">
|
<div id="outline-container-orge767766" class="outline-3">
|
||||||
<h3 id="org4c40bdd"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
<h3 id="orge767766"><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-org0dc01a2" class="outline-4">
|
<div id="outline-container-org0863630" class="outline-4">
|
||||||
<h4 id="org0dc01a2"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org0863630"><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-org02ebb84" class="outline-4">
|
<div id="outline-container-org84a0ac7" class="outline-4">
|
||||||
<h4 id="org02ebb84"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org84a0ac7"><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="org6a08494" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org47469f3" 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-org134b6f1" class="outline-4">
|
<div id="outline-container-org2de492c" class="outline-4">
|
||||||
<h4 id="org134b6f1"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org2de492c"><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-orge51fc2f" class="outline-3">
|
<div id="outline-container-org059d241" class="outline-3">
|
||||||
<h3 id="orge51fc2f"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
<h3 id="org059d241"><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-org64daa8d" class="outline-4">
|
<div id="outline-container-orgea319e6" class="outline-4">
|
||||||
<h4 id="org64daa8d"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgea319e6"><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-org9fa677d" class="outline-4">
|
<div id="outline-container-orgc14130e" class="outline-4">
|
||||||
<h4 id="org9fa677d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="orgc14130e"><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="org5ba22c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org54bd11e" 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-orgd706138" class="outline-4">
|
<div id="outline-container-org837874b" class="outline-4">
|
||||||
<h4 id="orgd706138"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org837874b"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#orgb61a1ae">1. Control of the numerical precision</a></li>
|
<li><a href="#orgf7df0c1">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#orgd9f612e">2. Precision</a></li>
|
<li><a href="#orgf84a2ae">2. Precision</a></li>
|
||||||
<li><a href="#org9885d1d">3. Range</a></li>
|
<li><a href="#org4ad2cfc">3. Range</a></li>
|
||||||
<li><a href="#org71733bd">4. Helper functions</a></li>
|
<li><a href="#orgab89199">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb61a1ae" class="outline-2">
|
<div id="outline-container-orgf7df0c1" class="outline-2">
|
||||||
<h2 id="orgb61a1ae"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="orgf7df0c1"><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="orgf1e45fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3cd4df3" 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-orgd9f612e" class="outline-2">
|
<div id="outline-container-orgf84a2ae" class="outline-2">
|
||||||
<h2 id="orgd9f612e"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="orgf84a2ae"><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-org9885d1d" class="outline-2">
|
<div id="outline-container-org4ad2cfc" class="outline-2">
|
||||||
<h2 id="org9885d1d"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org4ad2cfc"><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-org71733bd" class="outline-2">
|
<div id="outline-container-orgab89199" class="outline-2">
|
||||||
<h2 id="org71733bd"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="orgab89199"><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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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="#org0dcab17">1. CHBrClF</a>
|
<li><a href="#org3cafc26">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbe7ad04">1.1. XYZ coordinates</a></li>
|
<li><a href="#org7433ba5">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org03af043">1.2. Atomic basis set</a></li>
|
<li><a href="#orgd562a71">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#org459f90a">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
<li><a href="#org973849e">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||||
<li><a href="#org01ba46f">1.4. Electron coordinates</a></li>
|
<li><a href="#org73b67a0">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd63da40">2. N2</a>
|
<li><a href="#org4ee161c">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgedd7e2e">2.1. XYZ coordinates</a></li>
|
<li><a href="#orgb0a4fa4">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org9c881de">2.2. Electron coordinates</a></li>
|
<li><a href="#orge76d27f">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#orgb41a754">2.3. Jastrow related data</a></li>
|
<li><a href="#org8687c56">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0dcab17" class="outline-2">
|
<div id="outline-container-org3cafc26" class="outline-2">
|
||||||
<h2 id="org0dcab17"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="org3cafc26"><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-orgbe7ad04" class="outline-3">
|
<div id="outline-container-org7433ba5" class="outline-3">
|
||||||
<h3 id="orgbe7ad04"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="org7433ba5"><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-org03af043" class="outline-3">
|
<div id="outline-container-orgd562a71" class="outline-3">
|
||||||
<h3 id="org03af043"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="orgd562a71"><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
|
||||||
@ -845,6 +845,7 @@ F 1
|
|||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_shell_num</span> 72
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_shell_num</span> 72
|
||||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_prim_num</span> 297
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_prim_num</span> 297
|
||||||
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_ao_num</span> 263
|
||||||
|
|
||||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">chbrclf_basis_nucleus_index</span>[chbrclf_nucl_num] = {0, 14, 23, 27, 53};
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">chbrclf_basis_nucleus_index</span>[chbrclf_nucl_num] = {0, 14, 23, 27, 53};
|
||||||
|
|
||||||
@ -874,6 +875,37 @@ F 1
|
|||||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
|
||||||
|
|
||||||
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">chbrclf_basis_ao_factor</span>[chbrclf_ao_num] =
|
||||||
|
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
|
||||||
|
1., 1., 1.};
|
||||||
|
|
||||||
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">chbrclf_basis_ao_shell</span>[chbrclf_ao_num] =
|
||||||
|
{0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10,
|
||||||
|
10, 10, 10, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13,
|
||||||
|
13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20,
|
||||||
|
20, 20, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 23, 24, 25, 26, 27, 28,
|
||||||
|
28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 32, 32, 32, 33, 33, 33,
|
||||||
|
33, 33, 33, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36,
|
||||||
|
36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 43, 44, 44,
|
||||||
|
44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49,
|
||||||
|
49, 49, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52,
|
||||||
|
52, 52, 52, 52, 52, 52, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 60, 61, 61,
|
||||||
|
61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 66, 66, 66, 67,
|
||||||
|
67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 70, 70, 70,
|
||||||
|
70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71};
|
||||||
|
|
||||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">chbrclf_basis_exponent</span>[chbrclf_prim_num] =
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">chbrclf_basis_exponent</span>[chbrclf_prim_num] =
|
||||||
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
|
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
|
||||||
7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00,
|
7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00,
|
||||||
@ -1182,11 +1214,11 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org459f90a" class="outline-3">
|
<div id="outline-container-org973849e" class="outline-3">
|
||||||
<h3 id="org459f90a"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
<h3 id="org973849e"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org01ba46f" class="outline-3">
|
<div id="outline-container-org73b67a0" class="outline-3">
|
||||||
<h3 id="org01ba46f"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org73b67a0"><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.
|
||||||
@ -1346,8 +1378,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgd63da40" class="outline-2">
|
<div id="outline-container-org4ee161c" class="outline-2">
|
||||||
<h2 id="orgd63da40"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org4ee161c"><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
|
||||||
@ -1388,8 +1420,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgedd7e2e" class="outline-3">
|
<div id="outline-container-orgb0a4fa4" class="outline-3">
|
||||||
<h3 id="orgedd7e2e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="orgb0a4fa4"><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
|
||||||
@ -1416,8 +1448,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9c881de" class="outline-3">
|
<div id="outline-container-orge76d27f" class="outline-3">
|
||||||
<h3 id="org9c881de"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="orge76d27f"><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.
|
||||||
@ -1446,8 +1478,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb41a754" class="outline-3">
|
<div id="outline-container-org8687c56" class="outline-3">
|
||||||
<h3 id="orgb41a754"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org8687c56"><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
|
||||||
@ -1546,7 +1578,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
<!-- 2021-07-08 Thu 17:26 -->
|
<!-- 2021-07-08 Thu 22:46 -->
|
||||||
<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" />
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<title>Utility functions</title>
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<title>Utility functions</title>
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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="#orgf88f8fc">1. Matrix operations</a>
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<li><a href="#orgeca5feb">1. Matrix operations</a>
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<ul>
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<ul>
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<li><a href="#orga906541">1.1. <code>qmckl_transpose</code></a>
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<li><a href="#org34bda4d">1.1. <code>qmckl_transpose</code></a>
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<ul>
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<ul>
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<li><a href="#org744be08">1.1.1. Requirements</a></li>
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<li><a href="#orgd761cca">1.1.1. Requirements</a></li>
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<li><a href="#org4993519">1.1.2. C header</a></li>
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<li><a href="#org1c3b1cd">1.1.2. C header</a></li>
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<li><a href="#org1d3c278">1.1.3. Source</a></li>
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<li><a href="#org0ff1729">1.1.3. Source</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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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgf88f8fc" class="outline-2">
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<div id="outline-container-orgeca5feb" class="outline-2">
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<h2 id="orgf88f8fc"><span class="section-number-2">1</span> Matrix operations</h2>
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<h2 id="orgeca5feb"><span class="section-number-2">1</span> Matrix operations</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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</div>
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</div>
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<div id="outline-container-orga906541" class="outline-3">
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<div id="outline-container-org34bda4d" class="outline-3">
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<h3 id="orga906541"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
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<h3 id="org34bda4d"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
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<div class="outline-text-3" id="text-1-1">
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<div class="outline-text-3" id="text-1-1">
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<p>
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<p>
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Transposes a matrix: \(B_{ji} = A_{ij}\)
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Transposes a matrix: \(B_{ji} = A_{ij}\)
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</p>
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</p>
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<table id="org3a69d35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<table id="org1ed98ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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<colgroup>
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@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
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</table>
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</table>
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</div>
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</div>
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<div id="outline-container-org744be08" class="outline-4">
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<div id="outline-container-orgd761cca" class="outline-4">
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<h4 id="org744be08"><span class="section-number-4">1.1.1</span> Requirements</h4>
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<h4 id="orgd761cca"><span class="section-number-4">1.1.1</span> Requirements</h4>
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<div class="outline-text-4" id="text-1-1-1">
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<div class="outline-text-4" id="text-1-1-1">
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<ul class="org-ul">
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<ul class="org-ul">
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<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
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<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
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@ -439,8 +439,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
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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-org4993519" class="outline-4">
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<div id="outline-container-org1c3b1cd" class="outline-4">
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||||||
<h4 id="org4993519"><span class="section-number-4">1.1.2</span> C header</h4>
|
<h4 id="org1c3b1cd"><span class="section-number-4">1.1.2</span> C header</h4>
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||||||
<div class="outline-text-4" id="text-1-1-2">
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<div class="outline-text-4" id="text-1-1-2">
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<div class="org-src-container">
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<div class="org-src-container">
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||||||
<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: \(B_{ji} = A_{ij}\)
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|||||||
</div>
|
</div>
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||||||
</div>
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</div>
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||||||
|
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||||||
<div id="outline-container-org1d3c278" class="outline-4">
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<div id="outline-container-org0ff1729" class="outline-4">
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||||||
<h4 id="org1d3c278"><span class="section-number-4">1.1.3</span> Source</h4>
|
<h4 id="org0ff1729"><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">
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||||||
<div class="org-src-container">
|
<div class="org-src-container">
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||||||
<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>
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@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
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|||||||
</div>
|
</div>
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||||||
<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: 2021-07-08 Thu 17:26</p>
|
<p class="date">Created: 2021-07-08 Thu 22:46</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>
|
||||||
|
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