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<head>
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<!-- 2023-09-14 Thu 15:46 -->
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<!-- 2023-09-15 Fri 08:25 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ 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: 2023-09-14 Thu 15:46</p>
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<p class="date">Created: 2023-09-15 Fri 08:25</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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qmckl.html
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qmckl.html
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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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<!-- 2023-09-14 Thu 15:46 -->
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<!-- 2023-09-15 Fri 08:25 -->
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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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@ -346,36 +346,36 @@ 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="#orgd43af16">1. Installing QMCkl</a>
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<li><a href="#orgfc31138">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org3a50971">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#orgda3f5ee">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org75e0901">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#orgad8f0de">1.2. Installing from the source repository (for developers)</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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<li><a href="#org6abc3a9">2. Using QMCkl</a></li>
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<li><a href="#orga74bfb4">2. Using QMCkl</a></li>
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<li><a href="#org8e96325">3. Developing in QMCkl</a>
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<li><a href="#org478d273">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org293a71b">3.1. Literate programming</a></li>
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<li><a href="#org52960ff">3.1. Literate programming</a></li>
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<li><a href="#org8213950">3.2. Source code editing</a></li>
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<li><a href="#org0c6db0e">3.2. Source code editing</a></li>
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<li><a href="#org8c4507e">3.3. Choice of the programming language</a></li>
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<li><a href="#org1d35ed3">3.3. Choice of the programming language</a></li>
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<li><a href="#org72889c6">3.4. Coding rules</a></li>
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<li><a href="#org8d721dc">3.4. Coding rules</a></li>
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<li><a href="#orge1e1f04">3.5. Design of the library</a></li>
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<li><a href="#org5a319cc">3.5. Design of the library</a></li>
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<li><a href="#org365d98c">3.6. Naming conventions</a></li>
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<li><a href="#org7d2da64">3.6. Naming conventions</a></li>
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<li><a href="#orgad4a6fc">3.7. Application programming interface</a></li>
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<li><a href="#org4228f87">3.7. Application programming interface</a></li>
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<li><a href="#org1cfd64d">3.8. Global state</a></li>
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<li><a href="#orgd27660a">3.8. Global state</a></li>
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<li><a href="#orgfa831c4">3.9. Headers</a></li>
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<li><a href="#org8ef54b5">3.9. Headers</a></li>
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<li><a href="#org8b280f0">3.10. Low-level functions</a></li>
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<li><a href="#org117891b">3.10. Low-level functions</a></li>
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<li><a href="#org77b1aef">3.11. High-level functions</a></li>
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<li><a href="#org82de740">3.11. High-level functions</a></li>
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<li><a href="#org6313e69">3.12. Numerical precision</a></li>
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<li><a href="#org4af2799">3.12. Numerical precision</a></li>
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<li><a href="#org3beac4b">3.13. Algorithms</a></li>
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<li><a href="#org0b8a742">3.13. 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-orgd43af16" class="outline-2">
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<div id="outline-container-orgfc31138" class="outline-2">
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<h2 id="orgd43af16"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="orgfc31138"><span class="section-number-2">1</span> Installing 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 latest version fo QMCkl can be downloaded
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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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-org3a50971" class="outline-3">
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<div id="outline-container-orgda3f5ee" class="outline-3">
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<h3 id="org3a50971"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="orgda3f5ee"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</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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QMCkl is built with GNU Autotools, so the usual
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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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-org75e0901" class="outline-3">
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<div id="outline-container-orgad8f0de" class="outline-3">
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<h3 id="org75e0901"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="orgad8f0de"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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<div class="outline-text-3" id="text-1-2">
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<p>
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<p>
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To compile from the source repository, additional dependencies are
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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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-org6abc3a9" class="outline-2">
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<div id="outline-container-orga74bfb4" class="outline-2">
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<h2 id="org6abc3a9"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="orga74bfb4"><span class="section-number-2">2</span> Using 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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<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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@ -452,12 +452,12 @@ 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-org8e96325" class="outline-2">
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<div id="outline-container-org478d273" class="outline-2">
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<h2 id="org8e96325"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="org478d273"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-3">
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<div class="outline-text-2" id="text-3">
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</div>
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</div>
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<div id="outline-container-org293a71b" class="outline-3">
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<div id="outline-container-org52960ff" class="outline-3">
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<h3 id="org293a71b"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="org52960ff"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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<div class="outline-text-3" id="text-3-1">
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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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@ -507,8 +507,8 @@ tarball contains the generated source code.
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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-org8213950" class="outline-3">
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<div id="outline-container-org0c6db0e" class="outline-3">
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<h3 id="org8213950"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="org0c6db0e"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<div class="outline-text-3" id="text-3-2">
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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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@ -539,8 +539,8 @@ 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-org8c4507e" class="outline-3">
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<div id="outline-container-org1d35ed3" class="outline-3">
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<h3 id="org8c4507e"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="org1d35ed3"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<div class="outline-text-3" id="text-3-3">
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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
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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
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@ -604,8 +604,8 @@ 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-org72889c6" class="outline-3">
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<div id="outline-container-org8d721dc" class="outline-3">
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<h3 id="org72889c6"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="org8d721dc"><span class="section-number-3">3.4</span> Coding rules</h3>
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<div class="outline-text-3" id="text-3-4">
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<div class="outline-text-3" id="text-3-4">
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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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@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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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-orge1e1f04" class="outline-3">
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<div id="outline-container-org5a319cc" class="outline-3">
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<h3 id="orge1e1f04"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="org5a319cc"><span class="section-number-3">3.5</span> Design of the library</h3>
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<div class="outline-text-3" id="text-3-5">
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<div class="outline-text-3" id="text-3-5">
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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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@ -637,8 +637,8 @@ functions (see below).
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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-org365d98c" class="outline-3">
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<div id="outline-container-org7d2da64" class="outline-3">
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<h3 id="org365d98c"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="org7d2da64"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<div class="outline-text-3" id="text-3-6">
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<div class="outline-text-3" id="text-3-6">
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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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@ -659,8 +659,8 @@ 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-orgad4a6fc" class="outline-3">
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<div id="outline-container-org4228f87" class="outline-3">
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<h3 id="orgad4a6fc"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="org4228f87"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||||
<div class="outline-text-3" id="text-3-7">
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<div class="outline-text-3" id="text-3-7">
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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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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org1cfd64d" class="outline-3">
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<div id="outline-container-orgd27660a" class="outline-3">
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<h3 id="org1cfd64d"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="orgd27660a"><span class="section-number-3">3.8</span> Global state</h3>
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||||||
<div class="outline-text-3" id="text-3-8">
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<div class="outline-text-3" id="text-3-8">
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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
|
||||||
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
|
||||||
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
|
||||||
<code>qmckl_context_create</code> function. The <a id="orga2759d3">=context=</a> contains the global
|
<code>qmckl_context_create</code> function. The <a id="orga81a0ed">=context=</a> contains the global
|
||||||
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
|
||||||
QMCkl functions.
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QMCkl functions.
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</p>
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</p>
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||||||
@ -714,8 +714,8 @@ 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-orgfa831c4" class="outline-3">
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<div id="outline-container-org8ef54b5" class="outline-3">
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<h3 id="orgfa831c4"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="org8ef54b5"><span class="section-number-3">3.9</span> Headers</h3>
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||||||
<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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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
|
||||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org8b280f0" class="outline-3">
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<div id="outline-container-org117891b" class="outline-3">
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<h3 id="org8b280f0"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="org117891b"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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||||||
<p>
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<p>
|
||||||
Low-level functions are very simple functions which are leaves of
|
Low-level functions are very simple functions which are leaves of
|
||||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
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|||||||
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<p>
|
<p>
|
||||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||||
<a href="#orga2759d3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#orga81a0ed"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||||
if they need temporary memory it should be provided in input.
|
if they need temporary memory it should be provided in input.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org77b1aef" class="outline-3">
|
<div id="outline-container-org82de740" class="outline-3">
|
||||||
<h3 id="org77b1aef"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="org82de740"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-11">
|
<div class="outline-text-3" id="text-3-11">
|
||||||
<p>
|
<p>
|
||||||
High-level functions are at the top of the function call tree.
|
High-level functions are at the top of the function call tree.
|
||||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6313e69" class="outline-3">
|
<div id="outline-container-org4af2799" class="outline-3">
|
||||||
<h3 id="org6313e69"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org4af2799"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||||
<div class="outline-text-3" id="text-3-12">
|
<div class="outline-text-3" id="text-3-12">
|
||||||
<p>
|
<p>
|
||||||
The minimal number of bits of precision required for a function
|
The minimal number of bits of precision required for a function
|
||||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
|||||||
functions. This input will be used to define the values of the
|
functions. This input will be used to define the values of the
|
||||||
different thresholds that might be used to avoid computing
|
different thresholds that might be used to avoid computing
|
||||||
unnecessary noise. High-level functions will use the precision
|
unnecessary noise. High-level functions will use the precision
|
||||||
specified in the <a href="#orga2759d3"><code>context</code></a> variable.
|
specified in the <a href="#orga81a0ed"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3beac4b" class="outline-3">
|
<div id="outline-container-org0b8a742" class="outline-3">
|
||||||
<h3 id="org3beac4b"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="org0b8a742"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||||
<div class="outline-text-3" id="text-3-13">
|
<div class="outline-text-3" id="text-3-13">
|
||||||
<p>
|
<p>
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
@ -926,7 +926,7 @@ 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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
|
|||||||
212
qmckl_ao.html
212
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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -346,61 +346,61 @@ 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="#org3788b23">1. Introduction</a></li>
|
<li><a href="#org5c43acd">1. Introduction</a></li>
|
||||||
<li><a href="#orgc51edab">2. Context</a>
|
<li><a href="#orgeb7135d">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5e68bcd">2.1. Constant data</a>
|
<li><a href="#orgd67b7c0">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgda8dc08">2.1.1. Initialization functions</a>
|
<li><a href="#org76dbc6b">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8a5baf2">2.1.1.1. C interface</a></li>
|
<li><a href="#orgb69f01c">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#org4625e89">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org9952d27">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4d6bec9">2.1.2. Access functions</a>
|
<li><a href="#org36a1829">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0668047">2.1.2.1. C interface</a></li>
|
<li><a href="#org3deb26d">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#orgd66869d">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#orgfbe2de7">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5e13342">2.2. Computed data</a>
|
<li><a href="#org3d66c62">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6dd561e">2.2.1. After initialization</a></li>
|
<li><a href="#orga3946a8">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#orgb58b151">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#org4c4fa39">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#orgf7c43c3">2.2.3. Access functions</a></li>
|
<li><a href="#org173e77e">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbf2e35b">3. Radial part</a>
|
<li><a href="#orgcfd10c0">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbd736ba">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#org9188b12">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org09e9653">3.2. Computation of primitives</a></li>
|
<li><a href="#org4e142b6">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org7539ac2">3.3. Computation of shells</a></li>
|
<li><a href="#org4d56f23">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc0ebd44">4. Polynomial part</a>
|
<li><a href="#org934db25">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga44d275">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#orgabc2b3b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#org64b9056">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#orgf3b4b5b">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgecf3807">5. Combining radial and polynomial parts</a>
|
<li><a href="#org27639f0">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4d42e05">5.1. Values only</a>
|
<li><a href="#org11cb54b">5.1. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb5a0753">5.1.1. Unoptimized version</a></li>
|
<li><a href="#org7384826">5.1.1. Unoptimized version</a></li>
|
||||||
<li><a href="#org0b8c7dc">5.1.2. HPC version</a></li>
|
<li><a href="#org9b2405e">5.1.2. HPC version</a></li>
|
||||||
<li><a href="#org4e2e87a">5.1.3. Interfaces</a></li>
|
<li><a href="#org43b0cc6">5.1.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org84eef85">5.2. Value, gradients, Laplacian</a>
|
<li><a href="#org2162917">5.2. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org65363a6">5.2.1. Reference version</a></li>
|
<li><a href="#org827475c">5.2.1. Reference version</a></li>
|
||||||
<li><a href="#org745dc65">5.2.2. HPC version</a></li>
|
<li><a href="#org0fd9b25">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#org683ca60">5.2.3. Interfaces</a></li>
|
<li><a href="#org375fa89">5.2.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3788b23" class="outline-2">
|
<div id="outline-container-org5c43acd" class="outline-2">
|
||||||
<h2 id="org3788b23"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org5c43acd"><span class="section-number-2">1</span> Introduction</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc51edab" class="outline-2">
|
<div id="outline-container-orgeb7135d" class="outline-2">
|
||||||
<h2 id="orgc51edab"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="orgeb7135d"><span class="section-number-2">2</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5e68bcd" class="outline-3">
|
<div id="outline-container-orgd67b7c0" class="outline-3">
|
||||||
<h3 id="org5e68bcd"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="orgd67b7c0"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context, and need to be set
|
The following arrays are stored in the context, and need to be set
|
||||||
when initializing the library:
|
when initializing the library:
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org4ccd717" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgeda3d9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -709,7 +709,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org36c2536"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-C" id="orge460c1c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||||
|
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org1aeec25"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-C" id="orgab8101c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||||
|
|
||||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda8dc08" class="outline-4">
|
<div id="outline-container-org76dbc6b" class="outline-4">
|
||||||
<h4 id="orgda8dc08"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="org76dbc6b"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>size_max</code> is the dimension of the input array, which should be
|
<code>size_max</code> is the dimension of the input array, which should be
|
||||||
equal of larger than the value given in the table of section <a href="#orgc51edab">2</a>.
|
equal of larger than the value given in the table of section <a href="#orgeb7135d">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8a5baf2" class="outline-5">
|
<div id="outline-container-orgb69f01c" class="outline-5">
|
||||||
<h5 id="org8a5baf2"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="orgb69f01c"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-1">
|
<div class="outline-text-5" id="text-2-1-1-1">
|
||||||
<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
|
||||||
@ -918,8 +918,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4625e89" class="outline-5">
|
<div id="outline-container-org9952d27" class="outline-5">
|
||||||
<h5 id="org4625e89"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org9952d27"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-2">
|
<div class="outline-text-5" id="text-2-1-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1102,17 +1102,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4d6bec9" class="outline-4">
|
<div id="outline-container-org36a1829" class="outline-4">
|
||||||
<h4 id="org4d6bec9"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="org36a1829"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<p>
|
<p>
|
||||||
<code>size_max</code> is the dimension of the input array, which should be
|
<code>size_max</code> is the dimension of the input array, which should be
|
||||||
equal of larger than the value given in the table of section <a href="#orgc51edab">2</a>.
|
equal of larger than the value given in the table of section <a href="#orgeb7135d">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0668047" class="outline-5">
|
<div id="outline-container-org3deb26d" class="outline-5">
|
||||||
<h5 id="org0668047"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="org3deb26d"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-1">
|
<div class="outline-text-5" id="text-2-1-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd66869d" class="outline-5">
|
<div id="outline-container-orgfbe2de7" class="outline-5">
|
||||||
<h5 id="orgd66869d"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="orgfbe2de7"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-2">
|
<div class="outline-text-5" id="text-2-1-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5e13342" class="outline-3">
|
<div id="outline-container-org3d66c62" class="outline-3">
|
||||||
<h3 id="org5e13342"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org3d66c62"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following data is computed as described in the next sections:
|
The following data is computed as described in the next sections:
|
||||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6dd561e" class="outline-4">
|
<div id="outline-container-orga3946a8" class="outline-4">
|
||||||
<h4 id="org6dd561e"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="orga3946a8"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<p>
|
<p>
|
||||||
When the basis set is completely entered, extra data structures may be
|
When the basis set is completely entered, extra data structures may be
|
||||||
@ -1510,8 +1510,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb58b151" class="outline-4">
|
<div id="outline-container-org4c4fa39" class="outline-4">
|
||||||
<h4 id="orgb58b151"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="org4c4fa39"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<p>
|
<p>
|
||||||
For faster access, we provide extra arrays for the shell information as:
|
For faster access, we provide extra arrays for the shell information as:
|
||||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf7c43c3" class="outline-4">
|
<div id="outline-container-org173e77e" class="outline-4">
|
||||||
<h4 id="orgf7c43c3"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="org173e77e"><span class="section-number-4">2.2.3</span> Access functions</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: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
|||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of primitive
|
Returns the array of values, gradients an Laplacian of primitive
|
||||||
basis functions evaluated at the current coordinates.
|
basis functions evaluated at the current coordinates.
|
||||||
See section <a href="#org09e9653">3.2</a>.
|
See section <a href="#org4e142b6">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1568,7 +1568,7 @@ See section <a href="#org09e9653">3.2</a>.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of contracted shells
|
Returns the array of values, gradients an Laplacian of contracted shells
|
||||||
evaluated at the current coordinates. See section <a href="#org7539ac2">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#org4d56f23">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org7539ac2">3.3</a>.
|
|||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||||
evaluated at the current coordinates.
|
evaluated at the current coordinates.
|
||||||
See section <a href="#orgecf3807">5</a>.
|
See section <a href="#org27639f0">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
Returns the array of values of the atomic orbitals evaluated at
|
Returns the array of values of the atomic orbitals evaluated at
|
||||||
the current coordinates. See section <a href="#orgecf3807">5</a>.
|
the current coordinates. See section <a href="#org27639f0">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf2e35b" class="outline-2">
|
<div id="outline-container-orgcfd10c0" class="outline-2">
|
||||||
<h2 id="orgbf2e35b"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="orgcfd10c0"><span class="section-number-2">3</span> Radial part</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgbd736ba" class="outline-3">
|
<div id="outline-container-org9188b12" class="outline-3">
|
||||||
<h3 id="orgbd736ba"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="org9188b12"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||||
@ -1802,10 +1802,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org09e9653" class="outline-3">
|
<div id="outline-container-org4e142b6" class="outline-3">
|
||||||
<h3 id="org09e9653"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org4e142b6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||||
<div class="outline-text-3" id="text-3-2">
|
<div class="outline-text-3" id="text-3-2">
|
||||||
<table id="org562702f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org435bd26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1964,10 +1964,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7539ac2" class="outline-3">
|
<div id="outline-container-org4d56f23" class="outline-3">
|
||||||
<h3 id="org7539ac2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="org4d56f23"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||||
<div class="outline-text-3" id="text-3-3">
|
<div class="outline-text-3" id="text-3-3">
|
||||||
<table id="orge0d2ddd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf697a8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2219,8 +2219,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc0ebd44" class="outline-2">
|
<div id="outline-container-org934db25" class="outline-2">
|
||||||
<h2 id="orgc0ebd44"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="org934db25"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
Going from the atomic basis set to AOs implies a systematic
|
Going from the atomic basis set to AOs implies a systematic
|
||||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
|||||||
\end{eqnarray}
|
\end{eqnarray}
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga44d275" class="outline-3">
|
<div id="outline-container-orgabc2b3b" class="outline-3">
|
||||||
<h3 id="orga44d275"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="orgabc2b3b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<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>
|
||||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org3c222c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org67a3c4e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2391,8 +2391,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org64b9056" class="outline-3">
|
<div id="outline-container-orgf3b4b5b" class="outline-3">
|
||||||
<h3 id="org64b9056"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="orgf3b4b5b"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||||
<div class="outline-text-3" id="text-4-2">
|
<div class="outline-text-3" id="text-4-2">
|
||||||
<p>
|
<p>
|
||||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||||
@ -2437,7 +2437,7 @@ 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="org8581a32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org72543c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3217,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgecf3807" class="outline-2">
|
<div id="outline-container-org27639f0" class="outline-2">
|
||||||
<h2 id="orgecf3807"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="org27639f0"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4d42e05" class="outline-3">
|
<div id="outline-container-org11cb54b" class="outline-3">
|
||||||
<h3 id="org4d42e05"><span class="section-number-3">5.1</span> Values only</h3>
|
<h3 id="org11cb54b"><span class="section-number-3">5.1</span> Values only</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb5a0753" class="outline-4">
|
<div id="outline-container-org7384826" class="outline-4">
|
||||||
<h4 id="orgb5a0753"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
<h4 id="org7384826"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<table id="org0f4be5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5b15fc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3465,10 +3465,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b8c7dc" class="outline-4">
|
<div id="outline-container-org9b2405e" class="outline-4">
|
||||||
<h4 id="org0b8c7dc"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
<h4 id="org9b2405e"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<table id="org286172b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbba6a4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3626,8 +3626,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4e2e87a" class="outline-4">
|
<div id="outline-container-org43b0cc6" class="outline-4">
|
||||||
<h4 id="org4e2e87a"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
<h4 id="org43b0cc6"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||||
@ -3676,14 +3676,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org84eef85" class="outline-3">
|
<div id="outline-container-org2162917" class="outline-3">
|
||||||
<h3 id="org84eef85"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
<h3 id="org2162917"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-5-2">
|
<div class="outline-text-3" id="text-5-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org65363a6" class="outline-4">
|
<div id="outline-container-org827475c" class="outline-4">
|
||||||
<h4 id="org65363a6"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
<h4 id="org827475c"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-1">
|
<div class="outline-text-4" id="text-5-2-1">
|
||||||
<table id="org5eeae34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org17da601" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3949,10 +3949,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org745dc65" class="outline-4">
|
<div id="outline-container-org0fd9b25" class="outline-4">
|
||||||
<h4 id="org745dc65"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="org0fd9b25"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-2">
|
<div class="outline-text-4" id="text-5-2-2">
|
||||||
<table id="orgf9d747b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgffa8923" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4111,8 +4111,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org683ca60" class="outline-4">
|
<div id="outline-container-org375fa89" class="outline-4">
|
||||||
<h4 id="org683ca60"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="org375fa89"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-3">
|
<div class="outline-text-4" id="text-5-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||||
@ -4164,7 +4164,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
|
|||||||
184
qmckl_blas.html
184
qmckl_blas.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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>BLAS functions</title>
|
<title>BLAS functions</title>
|
||||||
@ -346,56 +346,56 @@ 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="#orga750dd2">-</a></li>
|
<li><a href="#org5148230">-</a></li>
|
||||||
<li><a href="#org18aa579">1. Data types</a>
|
<li><a href="#orgc0d8ed6">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org26bdf0a">1.1. Vector</a></li>
|
<li><a href="#orga25fc82">1.1. Vector</a></li>
|
||||||
<li><a href="#orgd6f9a8b">1.2. Matrix</a></li>
|
<li><a href="#orgdfba29b">1.2. Matrix</a></li>
|
||||||
<li><a href="#org546dc88">1.3. Tensor</a></li>
|
<li><a href="#org94fd275">1.3. Tensor</a></li>
|
||||||
<li><a href="#orge27251d">1.4. Reshaping</a>
|
<li><a href="#org5084716">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4d754a2">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#org2af2ab2">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#orgc957b83">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#org89be549">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org9437a0d">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org67f3970">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#org0650907">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#org194a9c5">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#org88ac6b3">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#org060e5a5">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#org6e534a7">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#orgdd76d70">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org23f04b7">1.5. Access macros</a></li>
|
<li><a href="#org0fccfa8">1.5. Access macros</a></li>
|
||||||
<li><a href="#org6479653">1.6. Set all elements</a>
|
<li><a href="#org190de15">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org96671cf">1.6.1. Vector</a></li>
|
<li><a href="#org14e2a5a">1.6.1. Vector</a></li>
|
||||||
<li><a href="#org1f3ab8f">1.6.2. Matrix</a></li>
|
<li><a href="#orgffa59c9">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#orgd848c9a">1.6.3. Tensor</a></li>
|
<li><a href="#org6b9b936">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd2d7abf">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#org438e2ee">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#org1a18b83">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#org7fe6864">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9e82b7b">2. Matrix operations</a>
|
<li><a href="#orgd576248">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org50d541e">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#org4319183">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#org9d304d4">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#orga8fe800">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#org5713eb8">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org21f1c53">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#org15ae199">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org23881b7">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#orgd9ac52a">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#orgd66e909">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org70678e7">2.5.1. C interface</a></li>
|
<li><a href="#orgff09244">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbe9aea3">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#org29f82f8">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd798a95">3. Utilities</a></li>
|
<li><a href="#orgc602f67">3. Utilities</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga750dd2" class="outline-2">
|
<div id="outline-container-org5148230" class="outline-2">
|
||||||
<h2 id="orga750dd2">-</h2>
|
<h2 id="org5148230">-</h2>
|
||||||
<div class="outline-text-2" id="text-orga750dd2">
|
<div class="outline-text-2" id="text-org5148230">
|
||||||
<p>
|
<p>
|
||||||
Basic linear algebra data types and operations are described in this file.
|
Basic linear algebra data types and operations are described in this file.
|
||||||
The data types are private, so that HPC implementations can use
|
The data types are private, so that HPC implementations can use
|
||||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org18aa579" class="outline-2">
|
<div id="outline-container-orgc0d8ed6" class="outline-2">
|
||||||
<h2 id="org18aa579"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="orgc0d8ed6"><span class="section-number-2">1</span> Data types</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org26bdf0a" class="outline-3">
|
<div id="outline-container-orga25fc82" class="outline-3">
|
||||||
<h3 id="org26bdf0a"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="orga25fc82"><span class="section-number-3">1.1</span> Vector</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd6f9a8b" class="outline-3">
|
<div id="outline-container-orgdfba29b" class="outline-3">
|
||||||
<h3 id="orgd6f9a8b"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="orgdfba29b"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org546dc88" class="outline-3">
|
<div id="outline-container-org94fd275" class="outline-3">
|
||||||
<h3 id="org546dc88"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="org94fd275"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -597,16 +597,16 @@ is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge27251d" class="outline-3">
|
<div id="outline-container-org5084716" class="outline-3">
|
||||||
<h3 id="orge27251d"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="org5084716"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
Reshaping occurs in-place and the pointer to the data is copied.
|
Reshaping occurs in-place and the pointer to the data is copied.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4d754a2" class="outline-4">
|
<div id="outline-container-org2af2ab2" class="outline-4">
|
||||||
<h4 id="org4d754a2"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="org2af2ab2"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-1">
|
<div class="outline-text-4" id="text-1-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc957b83" class="outline-4">
|
<div id="outline-container-org89be549" class="outline-4">
|
||||||
<h4 id="orgc957b83"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="org89be549"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-2">
|
<div class="outline-text-4" id="text-1-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9437a0d" class="outline-4">
|
<div id="outline-container-org67f3970" class="outline-4">
|
||||||
<h4 id="org9437a0d"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org67f3970"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-3">
|
<div class="outline-text-4" id="text-1-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0650907" class="outline-4">
|
<div id="outline-container-org194a9c5" class="outline-4">
|
||||||
<h4 id="org0650907"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="org194a9c5"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-4">
|
<div class="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org88ac6b3" class="outline-4">
|
<div id="outline-container-org060e5a5" class="outline-4">
|
||||||
<h4 id="org88ac6b3"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="org060e5a5"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-5">
|
<div class="outline-text-4" id="text-1-4-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e534a7" class="outline-4">
|
<div id="outline-container-orgdd76d70" class="outline-4">
|
||||||
<h4 id="org6e534a7"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="orgdd76d70"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-6">
|
<div class="outline-text-4" id="text-1-4-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org23f04b7" class="outline-3">
|
<div id="outline-container-org0fccfa8" class="outline-3">
|
||||||
<h3 id="org23f04b7"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="org0fccfa8"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
Macros are provided to ease the access to vectors, matrices and
|
Macros are provided to ease the access to vectors, matrices and
|
||||||
@ -730,12 +730,12 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6479653" class="outline-3">
|
<div id="outline-container-org190de15" class="outline-3">
|
||||||
<h3 id="org6479653"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="org190de15"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||||
<div class="outline-text-3" id="text-1-6">
|
<div class="outline-text-3" id="text-1-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org96671cf" class="outline-4">
|
<div id="outline-container-org14e2a5a" class="outline-4">
|
||||||
<h4 id="org96671cf"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="org14e2a5a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-1">
|
<div class="outline-text-4" id="text-1-6-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -745,8 +745,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1f3ab8f" class="outline-4">
|
<div id="outline-container-orgffa59c9" class="outline-4">
|
||||||
<h4 id="org1f3ab8f"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="orgffa59c9"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-2">
|
<div class="outline-text-4" id="text-1-6-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -756,8 +756,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd848c9a" class="outline-4">
|
<div id="outline-container-org6b9b936" class="outline-4">
|
||||||
<h4 id="orgd848c9a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="org6b9b936"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-3">
|
<div class="outline-text-4" id="text-1-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -768,8 +768,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd2d7abf" class="outline-3">
|
<div id="outline-container-org438e2ee" class="outline-3">
|
||||||
<h3 id="orgd2d7abf"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="org438e2ee"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1a18b83" class="outline-3">
|
<div id="outline-container-org7fe6864" class="outline-3">
|
||||||
<h3 id="org1a18b83"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="org7fe6864"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-8">
|
<div class="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e82b7b" class="outline-2">
|
<div id="outline-container-orgd576248" class="outline-2">
|
||||||
<h2 id="org9e82b7b"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="orgd576248"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org50d541e" class="outline-3">
|
<div id="outline-container-org4319183" class="outline-3">
|
||||||
<h3 id="org50d541e"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="org4319183"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication with a BLAS interface:
|
Matrix multiplication with a BLAS interface:
|
||||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org2b16ba5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge6db318" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1052,8 +1052,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9d304d4" class="outline-3">
|
<div id="outline-container-orga8fe800" class="outline-3">
|
||||||
<h3 id="org9d304d4"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="orga8fe800"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
|||||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgc658b13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0dbe843" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1248,8 +1248,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5713eb8" class="outline-3">
|
<div id="outline-container-org21f1c53" class="outline-3">
|
||||||
<h3 id="org5713eb8"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org21f1c53"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgbaacb8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org44331f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org15ae199" class="outline-3">
|
<div id="outline-container-org23881b7" class="outline-3">
|
||||||
<h3 id="org15ae199"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org23881b7"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||||
@ -1374,7 +1374,7 @@ of \(\mathbf{A}\).
|
|||||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgde80df7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0c4f663" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9ac52a" class="outline-3">
|
<div id="outline-container-orgd66e909" class="outline-3">
|
||||||
<h3 id="orgd9ac52a"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="orgd66e909"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
|
|
||||||
<table id="org0cb7f15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge3e429b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org70678e7" class="outline-4">
|
<div id="outline-container-orgff09244" class="outline-4">
|
||||||
<h4 id="org70678e7"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="orgff09244"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbe9aea3" class="outline-3">
|
<div id="outline-container-org29f82f8" class="outline-3">
|
||||||
<h3 id="orgbe9aea3"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org29f82f8"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd798a95" class="outline-2">
|
<div id="outline-container-orgc602f67" class="outline-2">
|
||||||
<h2 id="orgd798a95"><span class="section-number-2">3</span> Utilities</h2>
|
<h2 id="orgc602f67"><span class="section-number-2">3</span> Utilities</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Trick to make MKL efficient on AMD
|
Trick to make MKL efficient on AMD
|
||||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
|||||||
</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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -324,21 +324,21 @@ 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="#orge430add">1. Context handling</a>
|
<li><a href="#orga44edb9">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org45841c6">1.1. Data structure</a></li>
|
<li><a href="#org6777e3e">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgb24f8b4">1.2. Creation</a></li>
|
<li><a href="#orgbf2e4d6">1.2. Creation</a></li>
|
||||||
<li><a href="#orgadbd62d">1.3. Locking</a></li>
|
<li><a href="#orgb9ed2c3">1.3. Locking</a></li>
|
||||||
<li><a href="#orgd1bf5d1">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org0caedee">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org7570152">1.5. Destroy</a></li>
|
<li><a href="#org9038ea1">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge430add" class="outline-2">
|
<div id="outline-container-orga44edb9" class="outline-2">
|
||||||
<h2 id="orge430add"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="orga44edb9"><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,
|
||||||
@ -351,7 +351,7 @@ 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="org4a9ec3e"><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="org2765218"><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>
|
||||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org45841c6" class="outline-3">
|
<div id="outline-container-org6777e3e" class="outline-3">
|
||||||
<h3 id="org45841c6"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org6777e3e"><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 qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
|||||||
|
|
||||||
<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="#orgb24f8b4"><code>qmckl_context_create</code></a> <a href="#org7570152"><code>qmckl_context_destroy</code></a> and <a href="#orgd1bf5d1"><code>qmckl_context_copy</code></a>
|
<a href="#orgbf2e4d6"><code>qmckl_context_create</code></a> <a href="#org9038ea1"><code>qmckl_context_destroy</code></a> and <a href="#org0caedee"><code>qmckl_context_copy</code></a>
|
||||||
should be updated in order to make deep copies.
|
should be updated in order to make deep copies.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb24f8b4" class="outline-3">
|
<div id="outline-container-orgbf2e4d6" class="outline-3">
|
||||||
<h3 id="orgb24f8b4"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgbf2e4d6"><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.
|
||||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgadbd62d" class="outline-3">
|
<div id="outline-container-orgb9ed2c3" class="outline-3">
|
||||||
<h3 id="orgadbd62d"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="orgb9ed2c3"><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
|
||||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd1bf5d1" class="outline-3">
|
<div id="outline-container-org0caedee" class="outline-3">
|
||||||
<h3 id="orgd1bf5d1"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org0caedee"><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
|
||||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org7570152" class="outline-3">
|
<div id="outline-container-org9038ea1" class="outline-3">
|
||||||
<h3 id="org7570152"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org9038ea1"><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.
|
||||||
@ -490,7 +490,7 @@ 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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>Slater Determinant</title>
|
<title>Slater Determinant</title>
|
||||||
@ -324,32 +324,32 @@ 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="#orgaed769a">1. Context</a>
|
<li><a href="#orgb530f3f">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4b03f1e">1.1. Data structure</a></li>
|
<li><a href="#orgcdc05d6">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgac25e01">1.2. Access functions</a></li>
|
<li><a href="#org6c6c407">1.2. Access functions</a></li>
|
||||||
<li><a href="#org28acae7">1.3. Initialization functions</a></li>
|
<li><a href="#org7f8fc23">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgd4b3eea">1.4. Fortran Interfaces</a></li>
|
<li><a href="#org1147ffa">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#orge89885d">1.5. Test</a></li>
|
<li><a href="#org8ee3bdc">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org457e48d">2. Computation</a>
|
<li><a href="#org8038a56">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6ecccec">2.1. Determinant matrix</a>
|
<li><a href="#org8990fc1">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org65779a1">2.1.1. Get</a></li>
|
<li><a href="#orga06e94c">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgf3d90c2">2.1.2. Provide</a></li>
|
<li><a href="#orgf56572c">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org576b830">2.1.3. Compute alpha</a></li>
|
<li><a href="#org9b7b895">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#org89a3f67">2.1.4. Compute beta</a></li>
|
<li><a href="#org6d9d3e9">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org9dbb929">2.1.5. Test</a></li>
|
<li><a href="#orga7b425b">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf141dd9">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#orgf8579ba">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf278f6b">2.2.1. Get</a></li>
|
<li><a href="#orgbd29dc2">2.2.1. Get</a></li>
|
||||||
<li><a href="#org1151b88">2.2.2. Provide</a></li>
|
<li><a href="#orgb95d17c">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org8700b13">2.2.3. Compute alpha</a></li>
|
<li><a href="#orga9671c5">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#org758fc1d">2.2.4. Compute beta</a></li>
|
<li><a href="#org4bff972">2.2.4. Compute beta</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaed769a" class="outline-2">
|
<div id="outline-container-orgb530f3f" class="outline-2">
|
||||||
<h2 id="orgaed769a"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgb530f3f"><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:
|
||||||
@ -535,8 +535,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4b03f1e" class="outline-3">
|
<div id="outline-container-orgcdc05d6" class="outline-3">
|
||||||
<h3 id="org4b03f1e"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgcdc05d6"><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_determinant_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||||
@ -604,8 +604,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac25e01" class="outline-3">
|
<div id="outline-container-org6c6c407" class="outline-3">
|
||||||
<h3 id="orgac25e01"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org6c6c407"><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 slater determinants have been provided, the following
|
When all the data for the slater determinants have been provided, the following
|
||||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org28acae7" class="outline-3">
|
<div id="outline-container-org7f8fc23" class="outline-3">
|
||||||
<h3 id="org28acae7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org7f8fc23"><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
|
||||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd4b3eea" class="outline-3">
|
<div id="outline-container-org1147ffa" class="outline-3">
|
||||||
<h3 id="orgd4b3eea"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="org1147ffa"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge89885d" class="outline-3">
|
<div id="outline-container-org8ee3bdc" class="outline-3">
|
||||||
<h3 id="orge89885d"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org8ee3bdc"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org457e48d" class="outline-2">
|
<div id="outline-container-org8038a56" class="outline-2">
|
||||||
<h2 id="org457e48d"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org8038a56"><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">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6ecccec" class="outline-3">
|
<div id="outline-container-org8990fc1" class="outline-3">
|
||||||
<h3 id="org6ecccec"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org8990fc1"><span class="section-number-3">2.1</span> Determinant matrix</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-org65779a1" class="outline-4">
|
<div id="outline-container-orga06e94c" class="outline-4">
|
||||||
<h4 id="org65779a1"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orga06e94c"><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_det_vgl_alpha</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;">det_vgl_alpha</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</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;">det_vgl_alpha</span>);
|
||||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf3d90c2" class="outline-4">
|
<div id="outline-container-orgf56572c" class="outline-4">
|
||||||
<h4 id="orgf3d90c2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgf56572c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org576b830" class="outline-4">
|
<div id="outline-container-org9b7b895" class="outline-4">
|
||||||
<h4 id="org576b830"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org9b7b895"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<table id="orgcbe433f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfeaf4fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org89a3f67" class="outline-4">
|
<div id="outline-container-org6d9d3e9" class="outline-4">
|
||||||
<h4 id="org89a3f67"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="org6d9d3e9"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<table id="org518bbcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5812248" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9dbb929" class="outline-4">
|
<div id="outline-container-orga7b425b" class="outline-4">
|
||||||
<h4 id="org9dbb929"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="orga7b425b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf141dd9" class="outline-3">
|
<div id="outline-container-orgf8579ba" class="outline-3">
|
||||||
<h3 id="orgf141dd9"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="orgf8579ba"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</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-orgf278f6b" class="outline-4">
|
<div id="outline-container-orgbd29dc2" class="outline-4">
|
||||||
<h4 id="orgf278f6b"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgbd29dc2"><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_det_inv_matrix_alpha</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;">det_inv_matrix_alpha</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</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;">det_inv_matrix_alpha</span>);
|
||||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1151b88" class="outline-4">
|
<div id="outline-container-orgb95d17c" class="outline-4">
|
||||||
<h4 id="org1151b88"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgb95d17c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8700b13" class="outline-4">
|
<div id="outline-container-orga9671c5" class="outline-4">
|
||||||
<h4 id="org8700b13"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="orga9671c5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<table id="org46445b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org482d9a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org758fc1d" class="outline-4">
|
<div id="outline-container-org4bff972" class="outline-4">
|
||||||
<h4 id="org758fc1d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="org4bff972"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-4">
|
<div class="outline-text-4" id="text-2-2-4">
|
||||||
<table id="orge6e6b5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgae89486" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
|||||||
</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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:47 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -346,54 +346,54 @@ 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="#org5113688">1. Squared distance</a>
|
<li><a href="#org47e01d7">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8495cd0">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org56f2712">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org71b5b95">1.1.1. Performance</a></li>
|
<li><a href="#orgf554226">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge93c9cd">2. Distance</a>
|
<li><a href="#org3202dcc">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge846b9c">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#orgea402b9">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge0f6d20">2.1.1. Requirements</a></li>
|
<li><a href="#org2da6bcb">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org82f4a2e">2.1.2. C header</a></li>
|
<li><a href="#orgc6e2d4e">2.1.2. C header</a></li>
|
||||||
<li><a href="#org068c877">2.1.3. Source</a></li>
|
<li><a href="#orgccc5d14">2.1.3. Source</a></li>
|
||||||
<li><a href="#org40ff8ce">2.1.4. Performance</a></li>
|
<li><a href="#org37f8ccc">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgca5caf1">3. Rescaled Distance</a>
|
<li><a href="#org3bba76f">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge845846">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org79fca92">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgeae4efc">3.1.1. Requirements</a></li>
|
<li><a href="#org9fdeb0f">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org398ad54">3.1.2. C header</a></li>
|
<li><a href="#orgaefb5ee">3.1.2. C header</a></li>
|
||||||
<li><a href="#org3dd5e8f">3.1.3. Source</a></li>
|
<li><a href="#org9680fb4">3.1.3. Source</a></li>
|
||||||
<li><a href="#org24ad507">3.1.4. Performance</a></li>
|
<li><a href="#org31272cf">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0312b77">4. Rescaled Distance Derivatives</a>
|
<li><a href="#orgc190a77">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb95ebea">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
<li><a href="#org3033fcb">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5113688" class="outline-2">
|
<div id="outline-container-org47e01d7" class="outline-2">
|
||||||
<h2 id="org5113688"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org47e01d7"><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-org8495cd0" class="outline-3">
|
<div id="outline-container-org56f2712" class="outline-3">
|
||||||
<h3 id="org8495cd0"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org56f2712"><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
|
||||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org7c278eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org03621bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -672,8 +672,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org71b5b95" class="outline-4">
|
<div id="outline-container-orgf554226" class="outline-4">
|
||||||
<h4 id="org71b5b95"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="orgf554226"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<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-orge93c9cd" class="outline-2">
|
<div id="outline-container-org3202dcc" class="outline-2">
|
||||||
<h2 id="orge93c9cd"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="org3202dcc"><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-orge846b9c" class="outline-3">
|
<div id="outline-container-orgea402b9" class="outline-3">
|
||||||
<h3 id="orge846b9c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="orgea402b9"><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="orgdd82547" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb6ceb88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge0f6d20" class="outline-4">
|
<div id="outline-container-org2da6bcb" class="outline-4">
|
||||||
<h4 id="orge0f6d20"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org2da6bcb"><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>
|
||||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org82f4a2e" class="outline-4">
|
<div id="outline-container-orgc6e2d4e" class="outline-4">
|
||||||
<h4 id="org82f4a2e"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orgc6e2d4e"><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</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org068c877" class="outline-4">
|
<div id="outline-container-orgccc5d14" class="outline-4">
|
||||||
<h4 id="org068c877"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="orgccc5d14"><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>
|
||||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org40ff8ce" class="outline-4">
|
<div id="outline-container-org37f8ccc" class="outline-4">
|
||||||
<h4 id="org40ff8ce"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org37f8ccc"><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.
|
||||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgca5caf1" class="outline-2">
|
<div id="outline-container-org3bba76f" class="outline-2">
|
||||||
<h2 id="orgca5caf1"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org3bba76f"><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-orge845846" class="outline-3">
|
<div id="outline-container-org79fca92" class="outline-3">
|
||||||
<h3 id="orge845846"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org79fca92"><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
|
||||||
@ -1029,7 +1029,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orga90056f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4088440" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeae4efc" class="outline-4">
|
<div id="outline-container-org9fdeb0f" class="outline-4">
|
||||||
<h4 id="orgeae4efc"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org9fdeb0f"><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>
|
||||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org398ad54" class="outline-4">
|
<div id="outline-container-orgaefb5ee" class="outline-4">
|
||||||
<h4 id="org398ad54"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="orgaefb5ee"><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</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3dd5e8f" class="outline-4">
|
<div id="outline-container-org9680fb4" class="outline-4">
|
||||||
<h4 id="org3dd5e8f"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="org9680fb4"><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>
|
||||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org24ad507" class="outline-4">
|
<div id="outline-container-org31272cf" class="outline-4">
|
||||||
<h4 id="org24ad507"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org31272cf"><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.
|
||||||
@ -1339,12 +1339,12 @@ 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-org0312b77" class="outline-2">
|
<div id="outline-container-orgc190a77" class="outline-2">
|
||||||
<h2 id="org0312b77"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="orgc190a77"><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-orgb95ebea" class="outline-3">
|
<div id="outline-container-org3033fcb" class="outline-3">
|
||||||
<h3 id="orgb95ebea"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
<h3 id="org3033fcb"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</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_gl</code> computes the matrix of the gradient and Laplacian of the
|
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||||
@ -1399,7 +1399,7 @@ 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="orge1b79ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8b01ece" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1731,7 +1731,7 @@ 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: 2023-09-14 Thu 15:47</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -346,59 +346,59 @@ 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="#org4b981a0">1. Context</a>
|
<li><a href="#orgf1f47f8">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6e64854">1.1. Data structure</a></li>
|
<li><a href="#org9b89850">1.1. Data structure</a></li>
|
||||||
<li><a href="#org0881e87">1.2. Initialization functions</a></li>
|
<li><a href="#org528a459">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org804447f">1.3. Access functions</a>
|
<li><a href="#org7e7435b">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2ec1dd3">1.3.1. Number of electrons</a></li>
|
<li><a href="#org2aa5f2d">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org1ccb7b0">1.3.2. Number of walkers</a></li>
|
<li><a href="#org65bda2e">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#org1a08001">1.3.3. Electron coordinates</a></li>
|
<li><a href="#org0af1ba9">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8953294">1.4. Test</a></li>
|
<li><a href="#org0ab7e72">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org209e438">2. Computation</a>
|
<li><a href="#org1d24f85">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org74eb17b">2.1. Electron-electron distances</a>
|
<li><a href="#org4ee4361">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgce2517c">2.1.1. Get</a></li>
|
<li><a href="#org674a185">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgd36a8ba">2.1.2. Compute</a></li>
|
<li><a href="#orgdf59360">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orga133902">2.1.3. Test</a></li>
|
<li><a href="#orgf840bc7">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org10cdd54">2.2. Electron-electron potential</a>
|
<li><a href="#org20ab2a3">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb917b3b">2.2.1. Get</a></li>
|
<li><a href="#org1d14903">2.2.1. Get</a></li>
|
||||||
<li><a href="#org9c17dad">2.2.2. Compute</a></li>
|
<li><a href="#orga27ad12">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgd39bccb">2.2.3. Test</a></li>
|
<li><a href="#org2c5a8fe">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org18f0ec2">2.3. Electron-nucleus distances</a>
|
<li><a href="#org42d7f69">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6a2b962">2.3.1. Get</a></li>
|
<li><a href="#orgfc45bdf">2.3.1. Get</a></li>
|
||||||
<li><a href="#org470f08c">2.3.2. Compute</a></li>
|
<li><a href="#org221ba1e">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org04bc8e5">2.3.3. Test</a></li>
|
<li><a href="#orgfc9c939">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge44866a">2.4. Electron-nucleus potential</a>
|
<li><a href="#org66478c4">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9e53506">2.4.1. Get</a></li>
|
<li><a href="#org9456e9b">2.4.1. Get</a></li>
|
||||||
<li><a href="#org6ac8386">2.4.2. Compute</a></li>
|
<li><a href="#orga222c42">2.4.2. Compute</a></li>
|
||||||
<li><a href="#orgbe4aae4">2.4.3. Test</a></li>
|
<li><a href="#org3f966fc">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org80dbef9">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org3b1e092">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4b981a0" class="outline-2">
|
<div id="outline-container-orgf1f47f8" class="outline-2">
|
||||||
<h2 id="org4b981a0"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgf1f47f8"><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:
|
||||||
@ -539,8 +539,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e64854" class="outline-3">
|
<div id="outline-container-org9b89850" class="outline-3">
|
||||||
<h3 id="org6e64854"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org9b89850"><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">
|
<pre class="src src-c">
|
||||||
@ -609,8 +609,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0881e87" class="outline-3">
|
<div id="outline-container-org528a459" class="outline-3">
|
||||||
<h3 id="org0881e87"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org528a459"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<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
|
||||||
@ -683,8 +683,8 @@ in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org804447f" class="outline-3">
|
<div id="outline-container-org7e7435b" class="outline-3">
|
||||||
<h3 id="org804447f"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="org7e7435b"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<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
|
||||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2ec1dd3" class="outline-4">
|
<div id="outline-container-org2aa5f2d" class="outline-4">
|
||||||
<h4 id="org2ec1dd3"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="org2aa5f2d"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1ccb7b0" class="outline-4">
|
<div id="outline-container-org65bda2e" class="outline-4">
|
||||||
<h4 id="org1ccb7b0"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="org65bda2e"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-2">
|
<div class="outline-text-4" id="text-1-3-2">
|
||||||
<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
|
||||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1a08001" class="outline-4">
|
<div id="outline-container-org0af1ba9" class="outline-4">
|
||||||
<h4 id="org1a08001"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="org0af1ba9"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-3">
|
<div class="outline-text-4" id="text-1-3-3">
|
||||||
<p>
|
<p>
|
||||||
Returns the current electron coordinates. The pointer is assumed
|
Returns the current electron coordinates. The pointer is assumed
|
||||||
@ -776,8 +776,8 @@ current points.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8953294" class="outline-3">
|
<div id="outline-container-org0ab7e72" class="outline-3">
|
||||||
<h3 id="org8953294"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org0ab7e72"><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> */
|
||||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org209e438" class="outline-2">
|
<div id="outline-container-org1d24f85" class="outline-2">
|
||||||
<h2 id="org209e438"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org1d24f85"><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
|
||||||
@ -870,12 +870,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org74eb17b" class="outline-3">
|
<div id="outline-container-org4ee4361" class="outline-3">
|
||||||
<h3 id="org74eb17b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org4ee4361"><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-orgce2517c" class="outline-4">
|
<div id="outline-container-org674a185" class="outline-4">
|
||||||
<h4 id="orgce2517c"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org674a185"><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>);
|
||||||
@ -884,10 +884,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd36a8ba" class="outline-4">
|
<div id="outline-container-orgdf59360" class="outline-4">
|
||||||
<h4 id="orgd36a8ba"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgdf59360"><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="org62dbbdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc0d17b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -992,8 +992,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga133902" class="outline-4">
|
<div id="outline-container-orgf840bc7" class="outline-4">
|
||||||
<h4 id="orga133902"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgf840bc7"><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>));
|
||||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org10cdd54" class="outline-3">
|
<div id="outline-container-org20ab2a3" class="outline-3">
|
||||||
<h3 id="org10cdd54"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="org20ab2a3"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>ee_potential</code> is given by
|
<code>ee_potential</code> is given by
|
||||||
@ -1046,8 +1046,8 @@ distance.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb917b3b" class="outline-4">
|
<div id="outline-container-org1d14903" class="outline-4">
|
||||||
<h4 id="orgb917b3b"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org1d14903"><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_potential</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;">ee_potential</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</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;">ee_potential</span>);
|
||||||
@ -1056,10 +1056,10 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9c17dad" class="outline-4">
|
<div id="outline-container-orga27ad12" class="outline-4">
|
||||||
<h4 id="org9c17dad"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orga27ad12"><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="org0a0db29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgeccd0c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1175,8 +1175,8 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd39bccb" class="outline-4">
|
<div id="outline-container-org2c5a8fe" class="outline-4">
|
||||||
<h4 id="orgd39bccb"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org2c5a8fe"><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: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org18f0ec2" class="outline-3">
|
<div id="outline-container-org42d7f69" class="outline-3">
|
||||||
<h3 id="org18f0ec2"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="org42d7f69"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6a2b962" class="outline-4">
|
<div id="outline-container-orgfc45bdf" class="outline-4">
|
||||||
<h4 id="org6a2b962"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgfc45bdf"><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_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>);
|
||||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org470f08c" class="outline-4">
|
<div id="outline-container-org221ba1e" class="outline-4">
|
||||||
<h4 id="org470f08c"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org221ba1e"><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="orgc622a88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb4216de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org04bc8e5" class="outline-4">
|
<div id="outline-container-orgfc9c939" class="outline-4">
|
||||||
<h4 id="org04bc8e5"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orgfc9c939"><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">
|
<pre class="src src-c">
|
||||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge44866a" class="outline-3">
|
<div id="outline-container-org66478c4" class="outline-3">
|
||||||
<h3 id="orge44866a"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org66478c4"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e53506" class="outline-4">
|
<div id="outline-container-org9456e9b" class="outline-4">
|
||||||
<h4 id="org9e53506"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org9456e9b"><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_potential</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;">en_potential</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</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;">en_potential</span>);
|
||||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6ac8386" class="outline-4">
|
<div id="outline-container-orga222c42" class="outline-4">
|
||||||
<h4 id="org6ac8386"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="orga222c42"><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="org526d59b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org094ee20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbe4aae4" class="outline-4">
|
<div id="outline-container-org3f966fc" class="outline-4">
|
||||||
<h4 id="orgbe4aae4"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="org3f966fc"><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: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org80dbef9" class="outline-3">
|
<div id="outline-container-org3b1e092" class="outline-3">
|
||||||
<h3 id="org80dbef9"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org3b1e092"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -324,29 +324,29 @@ 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="#org803983d">-</a></li>
|
<li><a href="#orgcdcaaae">-</a></li>
|
||||||
<li><a href="#orgb9d21c1">1. Decoding errors</a></li>
|
<li><a href="#orgbe941cd">1. Decoding errors</a></li>
|
||||||
<li><a href="#org50a37b3">2. Data structure in context</a></li>
|
<li><a href="#org2717538">2. Data structure in context</a></li>
|
||||||
<li><a href="#org83cb32d">3. Updating errors in the context</a></li>
|
<li><a href="#org19b0b5d">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#orgecd6412">4. Get the error</a></li>
|
<li><a href="#org0b8e093">4. Get the error</a></li>
|
||||||
<li><a href="#orge29aba3">5. Failing</a></li>
|
<li><a href="#org770d83b">5. Failing</a></li>
|
||||||
<li><a href="#org0068c3b">6. Last error</a>
|
<li><a href="#org92c226e">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf8007c3">6.1. Fortran inteface</a></li>
|
<li><a href="#org8e156f6">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org185eb83">7. Helper functions for debugging</a>
|
<li><a href="#org65f1d0e">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org38a525b">7.1. Fortran inteface</a></li>
|
<li><a href="#org507a9be">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org803983d" class="outline-2">
|
<div id="outline-container-orgcdcaaae" class="outline-2">
|
||||||
<h2 id="org803983d">-</h2>
|
<h2 id="orgcdcaaae">-</h2>
|
||||||
<div class="outline-text-2" id="text-org803983d">
|
<div class="outline-text-2" id="text-orgcdcaaae">
|
||||||
<p>
|
<p>
|
||||||
The library should never make the calling programs abort, nor
|
The library should never make the calling programs abort, nor
|
||||||
perform any input/output operations. This decision has to be taken
|
perform any input/output operations. This decision has to be taken
|
||||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
|||||||
All the functions return with an exit code, defined as
|
All the functions return with an exit code, defined as
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org6f16470"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
<pre class="src src-c" id="org3dfd3fd"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
|||||||
Here is the complete list of exit codes.
|
Here is the complete list of exit codes.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org0a6483b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org031e877" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb9d21c1" class="outline-2">
|
<div id="outline-container-orgbe941cd" class="outline-2">
|
||||||
<h2 id="orgb9d21c1"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="orgbe941cd"><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
|
||||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org50a37b3" class="outline-2">
|
<div id="outline-container-org2717538" class="outline-2">
|
||||||
<h2 id="org50a37b3"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="org2717538"><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 internally with a maximum fixed size to avoid
|
The strings are declared internally with a maximum fixed size to avoid
|
||||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org83cb32d" class="outline-2">
|
<div id="outline-container-org19b0b5d" class="outline-2">
|
||||||
<h2 id="org83cb32d"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org19b0b5d"><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>.
|
||||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgecd6412" class="outline-2">
|
<div id="outline-container-org0b8e093" class="outline-2">
|
||||||
<h2 id="orgecd6412"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org0b8e093"><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
|
||||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge29aba3" class="outline-2">
|
<div id="outline-container-org770d83b" class="outline-2">
|
||||||
<h2 id="orge29aba3"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org770d83b"><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
|
||||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0068c3b" class="outline-2">
|
<div id="outline-container-org92c226e" class="outline-2">
|
||||||
<h2 id="org0068c3b"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org92c226e"><span class="section-number-2">6</span> Last error</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
<p>
|
<p>
|
||||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
|||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf8007c3" class="outline-3">
|
<div id="outline-container-org8e156f6" class="outline-3">
|
||||||
<h3 id="orgf8007c3"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="org8e156f6"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org185eb83" class="outline-2">
|
<div id="outline-container-org65f1d0e" class="outline-2">
|
||||||
<h2 id="org185eb83"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="org65f1d0e"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<p>
|
<p>
|
||||||
The following function prints to <code>stderr</code> an error message is the return code is
|
The following function prints to <code>stderr</code> an error message is the return code is
|
||||||
@ -748,14 +748,14 @@ It should be used as:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org38a525b" class="outline-3">
|
<div id="outline-container-org507a9be" class="outline-3">
|
||||||
<h3 id="org38a525b"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="org507a9be"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>Code examples</title>
|
<title>Code examples</title>
|
||||||
@ -346,25 +346,25 @@ 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="#orgde12fc6">1. Overlap matrix in the MO basis</a>
|
<li><a href="#org2b06ce6">1. Overlap matrix in the MO basis</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc8a8c48">1.1. Python</a></li>
|
<li><a href="#orgf1b6160">1.1. Python</a></li>
|
||||||
<li><a href="#orgef7f189">1.2. C</a></li>
|
<li><a href="#org021d5db">1.2. C</a></li>
|
||||||
<li><a href="#orga58da93">1.3. Fortran</a></li>
|
<li><a href="#org232c117">1.3. Fortran</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd227fd6">2. Fortran</a>
|
<li><a href="#org9112776">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9ed12ec">2.1. Checking errors</a></li>
|
<li><a href="#org817cf83">2.1. Checking errors</a></li>
|
||||||
<li><a href="#org2fbd4df">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#orgf448530">2.2. Computing an atomic orbital on a grid</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgde12fc6" class="outline-2">
|
<div id="outline-container-org2b06ce6" class="outline-2">
|
||||||
<h2 id="orgde12fc6"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
<h2 id="org2b06ce6"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The focal point of this example is the numerical evaluation of the overlap
|
The focal point of this example is the numerical evaluation of the overlap
|
||||||
@ -417,8 +417,8 @@ code.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc8a8c48" class="outline-3">
|
<div id="outline-container-orgf1b6160" class="outline-3">
|
||||||
<h3 id="orgc8a8c48"><span class="section-number-3">1.1</span> Python</h3>
|
<h3 id="orgf1b6160"><span class="section-number-3">1.1</span> Python</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
In this example, we will compute numerically the overlap
|
In this example, we will compute numerically the overlap
|
||||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgef7f189" class="outline-3">
|
<div id="outline-container-org021d5db" class="outline-3">
|
||||||
<h3 id="orgef7f189"><span class="section-number-3">1.2</span> C</h3>
|
<h3 id="org021d5db"><span class="section-number-3">1.2</span> C</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
In this example, electron-nucleus cusp fitting is added.
|
In this example, electron-nucleus cusp fitting is added.
|
||||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orga58da93" class="outline-3">
|
<div id="outline-container-org232c117" class="outline-3">
|
||||||
<h3 id="orga58da93"><span class="section-number-3">1.3</span> Fortran</h3>
|
<h3 id="org232c117"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
Here is the same piece of code translated in Fortran
|
Here is the same piece of code translated in Fortran
|
||||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd227fd6" class="outline-2">
|
<div id="outline-container-org9112776" class="outline-2">
|
||||||
<h2 id="orgd227fd6"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="org9112776"><span class="section-number-2">2</span> Fortran</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9ed12ec" class="outline-3">
|
<div id="outline-container-org817cf83" class="outline-3">
|
||||||
<h3 id="org9ed12ec"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="org817cf83"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
All QMCkl functions return an error code. A convenient way to handle
|
All QMCkl functions return an error code. A convenient way to handle
|
||||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90" id="org97b5869"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="org5b5778b"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2fbd4df" class="outline-3">
|
<div id="outline-container-orgf448530" class="outline-3">
|
||||||
<h3 id="org2fbd4df"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="orgf448530"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following program, in Fortran, computes the values of an atomic
|
The following program, in Fortran, computes the values of an atomic
|
||||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
|||||||
</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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>Local Energy</title>
|
<title>Local Energy</title>
|
||||||
@ -346,44 +346,44 @@ 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="#orgb5d2c63">1. Context</a>
|
<li><a href="#org2220d68">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgec08404">1.1. Data structure</a></li>
|
<li><a href="#org140486d">1.1. Data structure</a></li>
|
||||||
<li><a href="#org49ced4d">1.2. Access functions</a></li>
|
<li><a href="#org00f4a19">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org43b1f5a">2. Computation</a>
|
<li><a href="#org97d7d59">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org45b68a0">2.1. Kinetic energy</a>
|
<li><a href="#org6cb9acc">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org374fee1">2.1.1. Get</a></li>
|
<li><a href="#org2cacbbd">2.1.1. Get</a></li>
|
||||||
<li><a href="#org02be5df">2.1.2. Provide</a></li>
|
<li><a href="#org5709dbe">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org27b2ccd">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#orgb3fc4fb">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#org381a2f6">2.1.4. Test</a></li>
|
<li><a href="#org4b755b8">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8a74d7a">2.2. Potential energy</a>
|
<li><a href="#orge9b3a40">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org429b13c">2.2.1. Get</a></li>
|
<li><a href="#org9e8d66b">2.2.1. Get</a></li>
|
||||||
<li><a href="#org37f2d3b">2.2.2. Provide</a></li>
|
<li><a href="#org0bff8a8">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org68bd019">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#orgeef35a0">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#org0452e1b">2.2.4. Test</a></li>
|
<li><a href="#org21f3a02">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org09bda8f">2.3. Local energy</a>
|
<li><a href="#org5cf5d50">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2375115">2.3.1. Get</a></li>
|
<li><a href="#org401672a">2.3.1. Get</a></li>
|
||||||
<li><a href="#orge981d05">2.3.2. Provide</a></li>
|
<li><a href="#org4fdd4eb">2.3.2. Provide</a></li>
|
||||||
<li><a href="#orgb101b44">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org83d8fc9">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#org6c77dca">2.3.4. Test</a></li>
|
<li><a href="#org5925d05">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc8c164a">2.4. Drift vector</a>
|
<li><a href="#org2ab5b0d">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga3dbb71">2.4.1. Get</a></li>
|
<li><a href="#org21ca6ca">2.4.1. Get</a></li>
|
||||||
<li><a href="#org474ccf4">2.4.2. Provide</a></li>
|
<li><a href="#org5d545d6">2.4.2. Provide</a></li>
|
||||||
<li><a href="#orgd13df42">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org55a682f">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#org225d2df">2.4.4. Test</a></li>
|
<li><a href="#org522e0c6">2.4.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb5d2c63" class="outline-2">
|
<div id="outline-container-org2220d68" class="outline-2">
|
||||||
<h2 id="orgb5d2c63"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org2220d68"><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:
|
||||||
@ -466,8 +466,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgec08404" class="outline-3">
|
<div id="outline-container-org140486d" class="outline-3">
|
||||||
<h3 id="orgec08404"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org140486d"><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_local_energy_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||||
@ -501,8 +501,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org49ced4d" class="outline-3">
|
<div id="outline-container-org00f4a19" class="outline-3">
|
||||||
<h3 id="org49ced4d"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org00f4a19"><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 local energy have been provided, the following
|
When all the data for the local energy have been provided, the following
|
||||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org43b1f5a" class="outline-2">
|
<div id="outline-container-org97d7d59" class="outline-2">
|
||||||
<h2 id="org43b1f5a"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org97d7d59"><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">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org45b68a0" class="outline-3">
|
<div id="outline-container-org6cb9acc" class="outline-3">
|
||||||
<h3 id="org45b68a0"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="org6cb9acc"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Where the kinetic energy is given as:
|
Where the kinetic energy is given as:
|
||||||
@ -546,8 +546,8 @@ case is given as follows:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org374fee1" class="outline-4">
|
<div id="outline-container-org2cacbbd" class="outline-4">
|
||||||
<h4 id="org374fee1"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org2cacbbd"><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_kinetic_energy</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;">kinetic_energy</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</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;">kinetic_energy</span>);
|
||||||
@ -556,14 +556,14 @@ case is given as follows:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org02be5df" class="outline-4">
|
<div id="outline-container-org5709dbe" class="outline-4">
|
||||||
<h4 id="org02be5df"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org5709dbe"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org27b2ccd" class="outline-4">
|
<div id="outline-container-orgb3fc4fb" class="outline-4">
|
||||||
<h4 id="org27b2ccd"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="orgb3fc4fb"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<table id="org6d33bbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd073612" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -792,12 +792,12 @@ case is given as follows:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org381a2f6" class="outline-4">
|
<div id="outline-container-org4b755b8" class="outline-4">
|
||||||
<h4 id="org381a2f6"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="org4b755b8"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8a74d7a" class="outline-3">
|
<div id="outline-container-orge9b3a40" class="outline-3">
|
||||||
<h3 id="org8a74d7a"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="orge9b3a40"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The potential energy is the sum of all the following terms
|
The potential energy is the sum of all the following terms
|
||||||
@ -833,8 +833,8 @@ contributions.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org429b13c" class="outline-4">
|
<div id="outline-container-org9e8d66b" class="outline-4">
|
||||||
<h4 id="org429b13c"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org9e8d66b"><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_potential_energy</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;">potential_energy</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</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;">potential_energy</span>);
|
||||||
@ -843,14 +843,14 @@ contributions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37f2d3b" class="outline-4">
|
<div id="outline-container-org0bff8a8" class="outline-4">
|
||||||
<h4 id="org37f2d3b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org0bff8a8"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68bd019" class="outline-4">
|
<div id="outline-container-orgeef35a0" class="outline-4">
|
||||||
<h4 id="org68bd019"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="orgeef35a0"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<table id="org594af48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org250f41d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -977,12 +977,12 @@ contributions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0452e1b" class="outline-4">
|
<div id="outline-container-org21f3a02" class="outline-4">
|
||||||
<h4 id="org0452e1b"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="org21f3a02"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org09bda8f" class="outline-3">
|
<div id="outline-container-org5cf5d50" class="outline-3">
|
||||||
<h3 id="org09bda8f"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="org5cf5d50"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
The local energy is the sum of kinetic and potential energies.
|
The local energy is the sum of kinetic and potential energies.
|
||||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org2375115" class="outline-4">
|
<div id="outline-container-org401672a" class="outline-4">
|
||||||
<h4 id="org2375115"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org401672a"><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_local_energy</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;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</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;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge981d05" class="outline-4">
|
<div id="outline-container-org4fdd4eb" class="outline-4">
|
||||||
<h4 id="orge981d05"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org4fdd4eb"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb101b44" class="outline-4">
|
<div id="outline-container-org83d8fc9" class="outline-4">
|
||||||
<h4 id="orgb101b44"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org83d8fc9"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<table id="org0d2616f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcff52a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6c77dca" class="outline-4">
|
<div id="outline-container-org5925d05" class="outline-4">
|
||||||
<h4 id="org6c77dca"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="org5925d05"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc8c164a" class="outline-3">
|
<div id="outline-container-org2ab5b0d" class="outline-3">
|
||||||
<h3 id="orgc8c164a"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="org2ab5b0d"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
The drift vector is calculated as the ration of the gradient
|
The drift vector is calculated as the ration of the gradient
|
||||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga3dbb71" class="outline-4">
|
<div id="outline-container-org21ca6ca" class="outline-4">
|
||||||
<h4 id="orga3dbb71"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org21ca6ca"><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_drift_vector</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;">drift_vector</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</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;">drift_vector</span>);
|
||||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org474ccf4" class="outline-4">
|
<div id="outline-container-org5d545d6" class="outline-4">
|
||||||
<h4 id="org474ccf4"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="org5d545d6"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd13df42" class="outline-4">
|
<div id="outline-container-org55a682f" class="outline-4">
|
||||||
<h4 id="orgd13df42"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org55a682f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-3">
|
<div class="outline-text-4" id="text-2-4-3">
|
||||||
<table id="org1e5f8f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb133a74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org225d2df" class="outline-4">
|
<div id="outline-container-org522e0c6" class="outline-4">
|
||||||
<h4 id="org225d2df"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="org522e0c6"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -324,16 +324,16 @@ 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="#org83b58ce">1. Memory data structure for the context</a></li>
|
<li><a href="#org1ef0b35">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#orgdcc4318">2. Passing info to allocation routines</a></li>
|
<li><a href="#org312de34">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#orgb20b5f7">3. Allocation/deallocation functions</a></li>
|
<li><a href="#org844b5a5">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#org3afa28b">4. Get the size of a memory block</a></li>
|
<li><a href="#orgb9b9f6f">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org83b58ce" class="outline-2">
|
<div id="outline-container-org1ef0b35" class="outline-2">
|
||||||
<h2 id="org83b58ce"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org1ef0b35"><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
|
||||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdcc4318" class="outline-2">
|
<div id="outline-container-org312de34" class="outline-2">
|
||||||
<h2 id="orgdcc4318"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="org312de34"><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
|
||||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb20b5f7" class="outline-2">
|
<div id="outline-container-org844b5a5" class="outline-2">
|
||||||
<h2 id="orgb20b5f7"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="org844b5a5"><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
|
||||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org3afa28b" class="outline-2">
|
<div id="outline-container-orgb9b9f6f" class="outline-2">
|
||||||
<h2 id="org3afa28b"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="orgb9b9f6f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
|
|||||||
186
qmckl_mo.html
186
qmckl_mo.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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>Molecular Orbitals</title>
|
<title>Molecular Orbitals</title>
|
||||||
@ -346,68 +346,68 @@ 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="#orgbf6902a">1. Context</a>
|
<li><a href="#orgb6224c2">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf5a7473">1.1. Data structure</a></li>
|
<li><a href="#orgf609170">1.1. Data structure</a></li>
|
||||||
<li><a href="#org74eb3de">1.2. Initialization functions</a></li>
|
<li><a href="#org1ae7cef">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#orgd9709f1">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#org1a2d09f">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#org975facf">1.4. Access functions</a>
|
<li><a href="#orge381082">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf7aa430">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#orgcdbb9ed">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5ce8511">1.5. Update</a>
|
<li><a href="#orgee23720">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org814821d">1.5.1. Fortran interface</a></li>
|
<li><a href="#org09a2907">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4bc909c">2. Computation</a>
|
<li><a href="#orge943dd8">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org79e106d">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#orge89fa9c">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#org09b1930">2.2. Computation of MOs: values only</a>
|
<li><a href="#org88faca9">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb0684fa">2.2.1. Get</a></li>
|
<li><a href="#org7939c78">2.2.1. Get</a></li>
|
||||||
<li><a href="#org923cfca">2.2.2. Provide</a></li>
|
<li><a href="#org50c8760">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgf3c7b45">2.2.3. Compute</a></li>
|
<li><a href="#org85ca4ed">2.2.3. Compute</a></li>
|
||||||
<li><a href="#org570ea4f">2.2.4. HPC version</a></li>
|
<li><a href="#orgc709f27">2.2.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4445a87">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#org4659b62">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org80072c5">2.3.1. Get</a></li>
|
<li><a href="#org2e7c8b5">2.3.1. Get</a></li>
|
||||||
<li><a href="#org5c6ba45">2.3.2. Provide</a></li>
|
<li><a href="#org01c2a2b">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org8d20529">2.3.3. Compute</a></li>
|
<li><a href="#orgfa95e0a">2.3.3. Compute</a></li>
|
||||||
<li><a href="#org66debe3">2.3.4. HPC version</a></li>
|
<li><a href="#orgc6b7f0a">2.3.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org15d7d9b">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#org01d0d22">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4287153">2.4.1. Compute</a></li>
|
<li><a href="#org7800f79">2.4.1. Compute</a></li>
|
||||||
<li><a href="#org03bac02">2.4.2. HPC version</a></li>
|
<li><a href="#orga36b82b">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8a366f0">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#org18f34f6">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb65f54a">2.5.1. Compute</a></li>
|
<li><a href="#org0835031">2.5.1. Compute</a></li>
|
||||||
<li><a href="#orgf6611f1">2.5.2. HPC version</a></li>
|
<li><a href="#org4e62c93">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2dfd280">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#org38c9c45">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7f2c537">2.6.1. Fortran interface</a></li>
|
<li><a href="#orge53aac4">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org63f8fe4">2.7. Test</a></li>
|
<li><a href="#orgfda67db">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf6902a" class="outline-2">
|
<div id="outline-container-orgb6224c2" class="outline-2">
|
||||||
<h2 id="orgbf6902a"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgb6224c2"><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:
|
||||||
@ -486,8 +486,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf5a7473" class="outline-3">
|
<div id="outline-container-orgf609170" class="outline-3">
|
||||||
<h3 id="orgf5a7473"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgf609170"><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_mo_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_mo_basis_struct</span> {
|
||||||
@ -544,8 +544,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org74eb3de" class="outline-3">
|
<div id="outline-container-org1ae7cef" class="outline-3">
|
||||||
<h3 id="org74eb3de"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org1ae7cef"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<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
|
||||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9709f1" class="outline-3">
|
<div id="outline-container-org1a2d09f" class="outline-3">
|
||||||
<h3 id="orgd9709f1"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="org1a2d09f"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To activate the cusp adjustment, the user must enter the radius of
|
To activate the cusp adjustment, the user must enter the radius of
|
||||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org975facf" class="outline-3">
|
<div id="outline-container-orge381082" class="outline-3">
|
||||||
<h3 id="org975facf"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="orge381082"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<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
|
||||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf7aa430" class="outline-4">
|
<div id="outline-container-orgcdbb9ed" class="outline-4">
|
||||||
<h4 id="orgf7aa430"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="orgcdbb9ed"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5ce8511" class="outline-3">
|
<div id="outline-container-orgee23720" class="outline-3">
|
||||||
<h3 id="org5ce8511"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="orgee23720"><span class="section-number-3">1.5</span> Update</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org814821d" class="outline-4">
|
<div id="outline-container-org09a2907" class="outline-4">
|
||||||
<h4 id="org814821d"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org09a2907"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4bc909c" class="outline-2">
|
<div id="outline-container-orge943dd8" class="outline-2">
|
||||||
<h2 id="org4bc909c"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orge943dd8"><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">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org79e106d" class="outline-3">
|
<div id="outline-container-orge89fa9c" class="outline-3">
|
||||||
<h3 id="org79e106d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="orge89fa9c"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org09b1930" class="outline-3">
|
<div id="outline-container-org88faca9" class="outline-3">
|
||||||
<h3 id="org09b1930"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org88faca9"><span class="section-number-3">2.2</span> Computation of MOs: values only</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-orgb0684fa" class="outline-4">
|
<div id="outline-container-org7939c78" class="outline-4">
|
||||||
<h4 id="orgb0684fa"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org7939c78"><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>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org923cfca" class="outline-4">
|
<div id="outline-container-org50c8760" class="outline-4">
|
||||||
<h4 id="org923cfca"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org50c8760"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf3c7b45" class="outline-4">
|
<div id="outline-container-org85ca4ed" class="outline-4">
|
||||||
<h4 id="orgf3c7b45"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="org85ca4ed"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<table id="orgfb81590" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd27948e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org570ea4f" class="outline-4">
|
<div id="outline-container-orgc709f27" class="outline-4">
|
||||||
<h4 id="org570ea4f"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="orgc709f27"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-4">
|
<div class="outline-text-4" id="text-2-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4445a87" class="outline-3">
|
<div id="outline-container-org4659b62" class="outline-3">
|
||||||
<h3 id="org4445a87"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="org4659b62"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org80072c5" class="outline-4">
|
<div id="outline-container-org2e7c8b5" class="outline-4">
|
||||||
<h4 id="org80072c5"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org2e7c8b5"><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>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5c6ba45" class="outline-4">
|
<div id="outline-container-org01c2a2b" class="outline-4">
|
||||||
<h4 id="org5c6ba45"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org01c2a2b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<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_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8d20529" class="outline-4">
|
<div id="outline-container-orgfa95e0a" class="outline-4">
|
||||||
<h4 id="org8d20529"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="orgfa95e0a"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<table id="org000da3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org39b182e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66debe3" class="outline-4">
|
<div id="outline-container-orgc6b7f0a" class="outline-4">
|
||||||
<h4 id="org66debe3"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
<h4 id="orgc6b7f0a"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-4">
|
<div class="outline-text-4" id="text-2-3-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org15d7d9b" class="outline-3">
|
<div id="outline-container-org01d0d22" class="outline-3">
|
||||||
<h3 id="org15d7d9b"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="org01d0d22"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</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-org4287153" class="outline-4">
|
<div id="outline-container-org7800f79" class="outline-4">
|
||||||
<h4 id="org4287153"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="org7800f79"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<table id="orgd380d63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2a881d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org03bac02" class="outline-4">
|
<div id="outline-container-orga36b82b" class="outline-4">
|
||||||
<h4 id="org03bac02"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="orga36b82b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-2">
|
<div class="outline-text-4" id="text-2-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8a366f0" class="outline-3">
|
<div id="outline-container-org18f34f6" class="outline-3">
|
||||||
<h3 id="org8a366f0"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="org18f34f6"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</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-orgb65f54a" class="outline-4">
|
<div id="outline-container-org0835031" class="outline-4">
|
||||||
<h4 id="orgb65f54a"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="org0835031"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<table id="orgfdb5660" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org64da705" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf6611f1" class="outline-4">
|
<div id="outline-container-org4e62c93" class="outline-4">
|
||||||
<h4 id="orgf6611f1"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="org4e62c93"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-2">
|
<div class="outline-text-4" id="text-2-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2dfd280" class="outline-3">
|
<div id="outline-container-org38c9c45" class="outline-3">
|
||||||
<h3 id="org2dfd280"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="org38c9c45"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
When evaluating Slater determinants, the value of the determinants
|
When evaluating Slater determinants, the value of the determinants
|
||||||
@ -2341,19 +2341,19 @@ correct range.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7f2c537" class="outline-4">
|
<div id="outline-container-orge53aac4" class="outline-4">
|
||||||
<h4 id="org7f2c537"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="orge53aac4"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org63f8fe4" class="outline-3">
|
<div id="outline-container-orgfda67db" class="outline-3">
|
||||||
<h3 id="org63f8fe4"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="orgfda67db"><span class="section-number-3">2.7</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -346,28 +346,28 @@ 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="#org8854fc4">1. Context</a>
|
<li><a href="#org55b220d">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org67988d2">1.1. Data structure</a></li>
|
<li><a href="#orgd26a49a">1.1. Data structure</a></li>
|
||||||
<li><a href="#org3699981">1.2. Access functions</a></li>
|
<li><a href="#org518c12c">1.2. Access functions</a></li>
|
||||||
<li><a href="#org5163bca">1.3. Initialization functions</a></li>
|
<li><a href="#org092863d">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org42dd493">1.4. Test</a></li>
|
<li><a href="#org025c6bd">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org46408f0">2. Computation</a>
|
<li><a href="#orgf0e6e66">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org628006b">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org219a55a">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org56a6e31">2.1.1. Get</a></li>
|
<li><a href="#orgb7cc495">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgb4429a8">2.1.2. Compute</a></li>
|
<li><a href="#org7b6d75d">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org260501a">2.1.3. Test</a></li>
|
<li><a href="#org72f2d80">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8c13e64">2.2. Nuclear repulsion energy</a>
|
<li><a href="#orge19f153">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd48f9ec">2.2.1. Get</a></li>
|
<li><a href="#org2aed7d8">2.2.1. Get</a></li>
|
||||||
<li><a href="#org4726f1b">2.2.2. Compute</a></li>
|
<li><a href="#orgb0583f4">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org6b725de">2.2.3. Test</a></li>
|
<li><a href="#orga61a73b">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8854fc4" class="outline-2">
|
<div id="outline-container-org55b220d" class="outline-2">
|
||||||
<h2 id="org8854fc4"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org55b220d"><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:
|
||||||
@ -474,8 +474,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org67988d2" class="outline-3">
|
<div id="outline-container-orgd26a49a" class="outline-3">
|
||||||
<h3 id="org67988d2"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgd26a49a"><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> {
|
||||||
@ -529,8 +529,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3699981" class="outline-3">
|
<div id="outline-container-org518c12c" class="outline-3">
|
||||||
<h3 id="org3699981"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org518c12c"><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
|
||||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5163bca" class="outline-3">
|
<div id="outline-container-org092863d" class="outline-3">
|
||||||
<h3 id="org5163bca"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org092863d"><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
|
||||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org42dd493" class="outline-3">
|
<div id="outline-container-org025c6bd" class="outline-3">
|
||||||
<h3 id="org42dd493"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org025c6bd"><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;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org46408f0" class="outline-2">
|
<div id="outline-container-orgf0e6e66" class="outline-2">
|
||||||
<h2 id="org46408f0"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgf0e6e66"><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
|
||||||
@ -675,12 +675,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org628006b" class="outline-3">
|
<div id="outline-container-org219a55a" class="outline-3">
|
||||||
<h3 id="org628006b"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org219a55a"><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-org56a6e31" class="outline-4">
|
<div id="outline-container-orgb7cc495" class="outline-4">
|
||||||
<h4 id="org56a6e31"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgb7cc495"><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>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -692,10 +692,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb4429a8" class="outline-4">
|
<div id="outline-container-org7b6d75d" class="outline-4">
|
||||||
<h4 id="orgb4429a8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org7b6d75d"><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="org115441b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgca2d119" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -773,8 +773,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org260501a" class="outline-4">
|
<div id="outline-container-org72f2d80" class="outline-4">
|
||||||
<h4 id="org260501a"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org72f2d80"><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> */
|
||||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8c13e64" class="outline-3">
|
<div id="outline-container-orge19f153" class="outline-3">
|
||||||
<h3 id="org8c13e64"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="orge19f153"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
\[
|
\[
|
||||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd48f9ec" class="outline-4">
|
<div id="outline-container-org2aed7d8" class="outline-4">
|
||||||
<h4 id="orgd48f9ec"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org2aed7d8"><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_repulsion</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;">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: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4726f1b" class="outline-4">
|
<div id="outline-container-orgb0583f4" class="outline-4">
|
||||||
<h4 id="org4726f1b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orgb0583f4"><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="org3040901" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc4a0bcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b725de" class="outline-4">
|
<div id="outline-container-orga61a73b" class="outline-4">
|
||||||
<h4 id="org6b725de"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orga61a73b"><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> */
|
||||||
@ -927,7 +927,7 @@ 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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -346,16 +346,16 @@ 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="#org0c029ff">1. Control of the numerical precision</a></li>
|
<li><a href="#orgcc31406">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org63a0f38">2. Precision</a></li>
|
<li><a href="#org8f170e1">2. Precision</a></li>
|
||||||
<li><a href="#org2f8ebdc">3. Range</a></li>
|
<li><a href="#org7cac65e">3. Range</a></li>
|
||||||
<li><a href="#org87fa9b1">4. Helper functions</a></li>
|
<li><a href="#org868d456">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c029ff" class="outline-2">
|
<div id="outline-container-orgcc31406" class="outline-2">
|
||||||
<h2 id="org0c029ff"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="orgcc31406"><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
|
||||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
|||||||
refers to the number of exponent bits.
|
refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgf940973" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org46d0360" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org63a0f38" class="outline-2">
|
<div id="outline-container-org8f170e1" class="outline-2">
|
||||||
<h2 id="org63a0f38"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org8f170e1"><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
|
||||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f8ebdc" class="outline-2">
|
<div id="outline-container-org7cac65e" class="outline-2">
|
||||||
<h2 id="org2f8ebdc"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org7cac65e"><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
|
||||||
@ -574,8 +574,8 @@ range in a given context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org87fa9b1" class="outline-2">
|
<div id="outline-container-org868d456" class="outline-2">
|
||||||
<h2 id="org87fa9b1"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org868d456"><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.
|
||||||
@ -594,7 +594,7 @@ 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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>Point</title>
|
<title>Point</title>
|
||||||
@ -346,25 +346,25 @@ 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="#orgbf2c251">1. Context</a>
|
<li><a href="#orgbc9f13f">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc566b29">1.1. Data structure</a></li>
|
<li><a href="#org25bed3b">1.1. Data structure</a></li>
|
||||||
<li><a href="#org67d54a1">1.2. Access functions</a>
|
<li><a href="#orgd6de156">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org425b546">1.2.1. Number of points</a></li>
|
<li><a href="#orgc2193ff">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org794a329">1.2.2. Point coordinates</a></li>
|
<li><a href="#org971a3c5">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1944784">1.3. Initialization functions</a></li>
|
<li><a href="#org3d13439">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org21cbec6">1.4. Test</a></li>
|
<li><a href="#org40529c6">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf2c251" class="outline-2">
|
<div id="outline-container-orgbc9f13f" class="outline-2">
|
||||||
<h2 id="orgbf2c251"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgbc9f13f"><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:
|
||||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc566b29" class="outline-3">
|
<div id="outline-container-org25bed3b" class="outline-3">
|
||||||
<h3 id="orgc566b29"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org25bed3b"><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_point_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org67d54a1" class="outline-3">
|
<div id="outline-container-orgd6de156" class="outline-3">
|
||||||
<h3 id="org67d54a1"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgd6de156"><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
|
||||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org425b546" class="outline-4">
|
<div id="outline-container-orgc2193ff" class="outline-4">
|
||||||
<h4 id="org425b546"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="orgc2193ff"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-1">
|
<div class="outline-text-4" id="text-1-2-1">
|
||||||
<p>
|
<p>
|
||||||
Returns the number of points stored in the context.
|
Returns the number of points stored in the context.
|
||||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org794a329" class="outline-4">
|
<div id="outline-container-org971a3c5" class="outline-4">
|
||||||
<h4 id="org794a329"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org971a3c5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-2">
|
<div class="outline-text-4" id="text-1-2-2">
|
||||||
<p>
|
<p>
|
||||||
Returns the point coordinates as sequences of (x,y,z).
|
Returns the point coordinates as sequences of (x,y,z).
|
||||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org1944784" class="outline-3">
|
<div id="outline-container-org3d13439" class="outline-3">
|
||||||
<h3 id="org1944784"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org3d13439"><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>
|
||||||
When the data is set in the context, if the arrays are large
|
When the data is set in the context, if the arrays are large
|
||||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org21cbec6" class="outline-3">
|
<div id="outline-container-org40529c6" class="outline-3">
|
||||||
<h3 id="org21cbec6"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org40529c6"><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> */
|
||||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
|||||||
</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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:47 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>Sherman-Morrison-Woodbury</title>
|
<title>Sherman-Morrison-Woodbury</title>
|
||||||
@ -346,118 +346,118 @@ 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="#orga7926e6">1. Headers</a></li>
|
<li><a href="#orge5907b8">1. Headers</a></li>
|
||||||
<li><a href="#orge229eb2">2. Naïve Sherman-Morrison</a>
|
<li><a href="#org4b6f709">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org997b6fa">2.1. <code>qmckl_sm_naive</code></a>
|
<li><a href="#org2d8e90e">2.1. <code>qmckl_sm_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org74f8755">2.1.1. Introduction</a></li>
|
<li><a href="#orgffd0fe5">2.1.1. Introduction</a></li>
|
||||||
<li><a href="#org6b386c9">2.1.2. API</a></li>
|
<li><a href="#org6eba36b">2.1.2. API</a></li>
|
||||||
<li><a href="#org4d3d30a">2.1.3. Requirements</a></li>
|
<li><a href="#org6aa5617">2.1.3. Requirements</a></li>
|
||||||
<li><a href="#org32af4b4">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org829536a">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3d1ee64">2.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orgbbc9392">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb6b0185">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgef6a135">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org3bf1024">2.1.6. C sources</a></li>
|
<li><a href="#org79cf6a8">2.1.6. C sources</a></li>
|
||||||
<li><a href="#orgaebbc5c">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgfd655d3">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orge06cae9">2.1.8. Performance</a></li>
|
<li><a href="#orgc88131b">2.1.8. Performance</a></li>
|
||||||
<li><a href="#orgca89c7f">2.1.9. Tests</a></li>
|
<li><a href="#orgf35ada2">2.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbb33f50">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
<li><a href="#org7dd3662">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org367cbf9">3.1. <code>qmckl_sm_splitting_core</code></a>
|
<li><a href="#orgd329d74">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org34c61c7">3.1.1. Introduction</a></li>
|
<li><a href="#orgb2620a9">3.1.1. Introduction</a></li>
|
||||||
<li><a href="#org7eb3c97">3.1.2. API</a></li>
|
<li><a href="#orga809f8e">3.1.2. API</a></li>
|
||||||
<li><a href="#orge3dfb49">3.1.3. Requirements</a></li>
|
<li><a href="#org0ce925b">3.1.3. Requirements</a></li>
|
||||||
<li><a href="#org80ccf04">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org017d3ff">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org800f71a">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#org40b4716">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf99c61a">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgecc2432">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgdf9f244">3.1.6. C sources</a></li>
|
<li><a href="#org8a58113">3.1.6. C sources</a></li>
|
||||||
<li><a href="#orgd554ca4">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org6ef3b12">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org0c27c29">3.1.8. Performance</a></li>
|
<li><a href="#orgf6de61e">3.1.8. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2fa4539">4. Woodbury 2x2</a>
|
<li><a href="#orgbcf30c1">4. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge55707a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
<li><a href="#org9b76ce8">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbbc9a78">4.1.1. Introduction</a></li>
|
<li><a href="#org53a3be6">4.1.1. Introduction</a></li>
|
||||||
<li><a href="#org0cd71ad">4.1.2. API</a></li>
|
<li><a href="#org609fb7a">4.1.2. API</a></li>
|
||||||
<li><a href="#org69d67ea">4.1.3. Requirements</a></li>
|
<li><a href="#org0fef8da">4.1.3. Requirements</a></li>
|
||||||
<li><a href="#orged37381">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgcbb4392">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf4dacc4">4.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org57092e7">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org31ec883">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org7e33c9f">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgda490db">4.1.6. C sources</a></li>
|
<li><a href="#orga0d41ce">4.1.6. C sources</a></li>
|
||||||
<li><a href="#org5057227">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org188550c">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org04cf8e9">4.1.8. Performance</a></li>
|
<li><a href="#org584dadc">4.1.8. Performance</a></li>
|
||||||
<li><a href="#org263f9f7">4.1.9. Tests</a></li>
|
<li><a href="#org0e4d19f">4.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org84267f2">5. Woodbury 3x3</a>
|
<li><a href="#orgfd75895">5. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd517645">5.1. <code>qmckl_woodbury_3x3</code></a>
|
<li><a href="#org18d5339">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga7ab759">5.1.1. Introduction</a></li>
|
<li><a href="#org4ce34b3">5.1.1. Introduction</a></li>
|
||||||
<li><a href="#org2105dcb">5.1.2. API</a></li>
|
<li><a href="#org7dfec99">5.1.2. API</a></li>
|
||||||
<li><a href="#org2315624">5.1.3. Requirements</a></li>
|
<li><a href="#orgc84a0ab">5.1.3. Requirements</a></li>
|
||||||
<li><a href="#orgefea0d9">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org9855754">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6528fad">5.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orgb134213">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org75e7d73">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgad1db4a">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org0c549be">5.1.6. C sources</a></li>
|
<li><a href="#orgfdaf6db">5.1.6. C sources</a></li>
|
||||||
<li><a href="#org6a2adc3">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orga39c867">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orge98a078">5.1.8. Performance</a></li>
|
<li><a href="#orgd0c912e">5.1.8. Performance</a></li>
|
||||||
<li><a href="#orge7172bf">5.1.9. Tests</a></li>
|
<li><a href="#orgc6c139c">5.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9151295">6. Sherman-Morrison with Slagel Splitting</a>
|
<li><a href="#org5af1304">6. Sherman-Morrison with Slagel Splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8cbc88f">6.1. <code>qmckl_sm_splitting</code></a>
|
<li><a href="#orgd5ece98">6.1. <code>qmckl_sm_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga5de0f6">6.1.1. Introduction</a></li>
|
<li><a href="#org350fa7c">6.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgd8fddd1">6.1.2. API</a></li>
|
<li><a href="#orgf98a0b4">6.1.2. API</a></li>
|
||||||
<li><a href="#org7657cb6">6.1.3. Requirements</a></li>
|
<li><a href="#org93a1a29">6.1.3. Requirements</a></li>
|
||||||
<li><a href="#orgf2897a5">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org70696c8">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4e0b8ea">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orgc385b0b">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org735354c">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org3fda0b1">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgffa8d71">6.1.6. C source</a></li>
|
<li><a href="#orgc8b4bc0">6.1.6. C source</a></li>
|
||||||
<li><a href="#org09402ef">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org5950172">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org476db4c">6.1.8. Performance…</a></li>
|
<li><a href="#org4494bbc">6.1.8. Performance…</a></li>
|
||||||
<li><a href="#orgfd9ab26">6.1.9. Test</a></li>
|
<li><a href="#orgaf82f1f">6.1.9. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf874753">7. End of files</a></li>
|
<li><a href="#org2bc71b1">7. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga7926e6" class="outline-2">
|
<div id="outline-container-orge5907b8" class="outline-2">
|
||||||
<h2 id="orga7926e6"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="orge5907b8"><span class="section-number-2">1</span> Headers</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge229eb2" class="outline-2">
|
<div id="outline-container-org4b6f709" class="outline-2">
|
||||||
<h2 id="orge229eb2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="org4b6f709"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org997b6fa" class="outline-3">
|
<div id="outline-container-org2d8e90e" class="outline-3">
|
||||||
<h3 id="org997b6fa"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
<h3 id="org2d8e90e"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></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-org74f8755" class="outline-4">
|
<div id="outline-container-orgffd0fe5" class="outline-4">
|
||||||
<h4 id="org74f8755"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
<h4 id="orgffd0fe5"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b386c9" class="outline-4">
|
<div id="outline-container-org6eba36b" class="outline-4">
|
||||||
<h4 id="org6b386c9"><span class="section-number-4">2.1.2</span> API</h4>
|
<h4 id="org6eba36b"><span class="section-number-4">2.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="orga940908" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org299475f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4d3d30a" class="outline-4">
|
<div id="outline-container-org6aa5617" class="outline-4">
|
||||||
<h4 id="org4d3d30a"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
<h4 id="org6aa5617"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<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>
|
||||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org32af4b4" class="outline-4">
|
<div id="outline-container-org829536a" class="outline-4">
|
||||||
<h4 id="org32af4b4"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org829536a"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3d1ee64" class="outline-5">
|
<div id="outline-container-orgbbc9392" class="outline-5">
|
||||||
<h5 id="org3d1ee64"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orgbbc9392"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-4-1">
|
<div class="outline-text-5" id="text-2-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb6b0185" class="outline-4">
|
<div id="outline-container-orgef6a135" class="outline-4">
|
||||||
<h4 id="orgb6b0185"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgef6a135"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-5">
|
<div class="outline-text-4" id="text-2-1-5">
|
||||||
<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_sm_naive</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3bf1024" class="outline-4">
|
<div id="outline-container-org79cf6a8" class="outline-4">
|
||||||
<h4 id="org3bf1024"><span class="section-number-4">2.1.6</span> C sources</h4>
|
<h4 id="org79cf6a8"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-6">
|
<div class="outline-text-4" id="text-2-1-6">
|
||||||
<p>
|
<p>
|
||||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
|||||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org108fc3c"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
<pre class="src src-c" id="org861bc12"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
|||||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org2087414"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org3124bc1"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
|||||||
Python script that generated C switch cases that call individual kernel instances.
|
Python script that generated C switch cases that call individual kernel instances.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org9878756"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgf6966b9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: </span>
|
<span style="color: #8b2252;">case {Dim}: </span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||||
<span style="color: #8b2252;"> N_updates,</span>
|
<span style="color: #8b2252;"> N_updates,</span>
|
||||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaebbc5c" class="outline-4">
|
<div id="outline-container-orgfd655d3" class="outline-4">
|
||||||
<h4 id="orgaebbc5c"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgfd655d3"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-7">
|
<div class="outline-text-4" id="text-2-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge06cae9" class="outline-4">
|
<div id="outline-container-orgc88131b" class="outline-4">
|
||||||
<h4 id="orge06cae9"><span class="section-number-4">2.1.8</span> Performance</h4>
|
<h4 id="orgc88131b"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-8">
|
<div class="outline-text-4" id="text-2-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgca89c7f" class="outline-4">
|
<div id="outline-container-orgf35ada2" class="outline-4">
|
||||||
<h4 id="orgca89c7f"><span class="section-number-4">2.1.9</span> Tests</h4>
|
<h4 id="orgf35ada2"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-9">
|
<div class="outline-text-4" id="text-2-1-9">
|
||||||
<p>
|
<p>
|
||||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgbb33f50" class="outline-2">
|
<div id="outline-container-org7dd3662" class="outline-2">
|
||||||
<h2 id="orgbb33f50"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
<h2 id="org7dd3662"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org367cbf9" class="outline-3">
|
<div id="outline-container-orgd329d74" class="outline-3">
|
||||||
<h3 id="org367cbf9"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
<h3 id="orgd329d74"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org34c61c7" class="outline-4">
|
<div id="outline-container-orgb2620a9" class="outline-4">
|
||||||
<h4 id="org34c61c7"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
<h4 id="orgb2620a9"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7eb3c97" class="outline-4">
|
<div id="outline-container-orga809f8e" class="outline-4">
|
||||||
<h4 id="org7eb3c97"><span class="section-number-4">3.1.2</span> API</h4>
|
<h4 id="orga809f8e"><span class="section-number-4">3.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<table id="org6c5b757" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1776e5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge3dfb49" class="outline-4">
|
<div id="outline-container-org0ce925b" class="outline-4">
|
||||||
<h4 id="orge3dfb49"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
<h4 id="org0ce925b"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>LDS >= 2</code></li>
|
<li><code>LDS >= 2</code></li>
|
||||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org80ccf04" class="outline-4">
|
<div id="outline-container-org017d3ff" class="outline-4">
|
||||||
<h4 id="org80ccf04"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org017d3ff"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org800f71a" class="outline-5">
|
<div id="outline-container-org40b4716" class="outline-5">
|
||||||
<h5 id="org800f71a"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="org40b4716"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-3-1-4-1">
|
<div class="outline-text-5" id="text-3-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf99c61a" class="outline-4">
|
<div id="outline-container-orgecc2432" class="outline-4">
|
||||||
<h4 id="orgf99c61a"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgecc2432"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-5">
|
<div class="outline-text-4" id="text-3-1-5">
|
||||||
<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_sm_splitting_core</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdf9f244" class="outline-4">
|
<div id="outline-container-org8a58113" class="outline-4">
|
||||||
<h4 id="orgdf9f244"><span class="section-number-4">3.1.6</span> C sources</h4>
|
<h4 id="org8a58113"><span class="section-number-4">3.1.6</span> C sources</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-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org57f685a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
<pre class="src src-c" id="org4fb2a14"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org0b8a7f6"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org252ad68"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="orgaefceb7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org644a158"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</span>
|
<span style="color: #8b2252;"> context,</span>
|
||||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd554ca4" class="outline-4">
|
<div id="outline-container-org6ef3b12" class="outline-4">
|
||||||
<h4 id="orgd554ca4"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org6ef3b12"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-7">
|
<div class="outline-text-4" id="text-3-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c27c29" class="outline-4">
|
<div id="outline-container-orgf6de61e" class="outline-4">
|
||||||
<h4 id="org0c27c29"><span class="section-number-4">3.1.8</span> Performance</h4>
|
<h4 id="orgf6de61e"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-8">
|
<div class="outline-text-4" id="text-3-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org2fa4539" class="outline-2">
|
<div id="outline-container-orgbcf30c1" class="outline-2">
|
||||||
<h2 id="org2fa4539"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
<h2 id="orgbcf30c1"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge55707a" class="outline-3">
|
<div id="outline-container-org9b76ce8" class="outline-3">
|
||||||
<h3 id="orge55707a"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
<h3 id="org9b76ce8"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbbc9a78" class="outline-4">
|
<div id="outline-container-org53a3be6" class="outline-4">
|
||||||
<h4 id="orgbbc9a78"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
<h4 id="org53a3be6"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-1">
|
<div class="outline-text-4" id="text-4-1-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0cd71ad" class="outline-4">
|
<div id="outline-container-org609fb7a" class="outline-4">
|
||||||
<h4 id="org0cd71ad"><span class="section-number-4">4.1.2</span> API</h4>
|
<h4 id="org609fb7a"><span class="section-number-4">4.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-2">
|
<div class="outline-text-4" id="text-4-1-2">
|
||||||
<table id="org3513acd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org13b343d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org69d67ea" class="outline-4">
|
<div id="outline-container-org0fef8da" class="outline-4">
|
||||||
<h4 id="org69d67ea"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
<h4 id="org0fef8da"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-3">
|
<div class="outline-text-4" id="text-4-1-3">
|
||||||
<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>
|
||||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orged37381" class="outline-4">
|
<div id="outline-container-orgcbb4392" class="outline-4">
|
||||||
<h4 id="orged37381"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgcbb4392"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-4">
|
<div class="outline-text-4" id="text-4-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf4dacc4" class="outline-5">
|
<div id="outline-container-org57092e7" class="outline-5">
|
||||||
<h5 id="orgf4dacc4"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org57092e7"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-4-1-4-1">
|
<div class="outline-text-5" id="text-4-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org31ec883" class="outline-4">
|
<div id="outline-container-org7e33c9f" class="outline-4">
|
||||||
<h4 id="org31ec883"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org7e33c9f"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-5">
|
<div class="outline-text-4" id="text-4-1-5">
|
||||||
<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_woodbury_2x2</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda490db" class="outline-4">
|
<div id="outline-container-orga0d41ce" class="outline-4">
|
||||||
<h4 id="orgda490db"><span class="section-number-4">4.1.6</span> C sources</h4>
|
<h4 id="orga0d41ce"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-6">
|
<div class="outline-text-4" id="text-4-1-6">
|
||||||
<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_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org2fb4218"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
<pre class="src src-c" id="orgd9ea163"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">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;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5057227" class="outline-4">
|
<div id="outline-container-org188550c" class="outline-4">
|
||||||
<h4 id="org5057227"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org188550c"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-7">
|
<div class="outline-text-4" id="text-4-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org04cf8e9" class="outline-4">
|
<div id="outline-container-org584dadc" class="outline-4">
|
||||||
<h4 id="org04cf8e9"><span class="section-number-4">4.1.8</span> Performance</h4>
|
<h4 id="org584dadc"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-8">
|
<div class="outline-text-4" id="text-4-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org263f9f7" class="outline-4">
|
<div id="outline-container-org0e4d19f" class="outline-4">
|
||||||
<h4 id="org263f9f7"><span class="section-number-4">4.1.9</span> Tests</h4>
|
<h4 id="org0e4d19f"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-9">
|
<div class="outline-text-4" id="text-4-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org84267f2" class="outline-2">
|
<div id="outline-container-orgfd75895" class="outline-2">
|
||||||
<h2 id="org84267f2"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
<h2 id="orgfd75895"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd517645" class="outline-3">
|
<div id="outline-container-org18d5339" class="outline-3">
|
||||||
<h3 id="orgd517645"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
<h3 id="org18d5339"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga7ab759" class="outline-4">
|
<div id="outline-container-org4ce34b3" class="outline-4">
|
||||||
<h4 id="orga7ab759"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
<h4 id="org4ce34b3"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2105dcb" class="outline-4">
|
<div id="outline-container-org7dfec99" class="outline-4">
|
||||||
<h4 id="org2105dcb"><span class="section-number-4">5.1.2</span> API</h4>
|
<h4 id="org7dfec99"><span class="section-number-4">5.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<table id="org59615c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd65b388" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2315624" class="outline-4">
|
<div id="outline-container-orgc84a0ab" class="outline-4">
|
||||||
<h4 id="org2315624"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
<h4 id="orgc84a0ab"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<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>
|
||||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgefea0d9" class="outline-4">
|
<div id="outline-container-org9855754" class="outline-4">
|
||||||
<h4 id="orgefea0d9"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org9855754"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-4">
|
<div class="outline-text-4" id="text-5-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6528fad" class="outline-5">
|
<div id="outline-container-orgb134213" class="outline-5">
|
||||||
<h5 id="org6528fad"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orgb134213"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-5-1-4-1">
|
<div class="outline-text-5" id="text-5-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org75e7d73" class="outline-4">
|
<div id="outline-container-orgad1db4a" class="outline-4">
|
||||||
<h4 id="org75e7d73"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgad1db4a"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-5">
|
<div class="outline-text-4" id="text-5-1-5">
|
||||||
<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_woodbury_3x3</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c549be" class="outline-4">
|
<div id="outline-container-orgfdaf6db" class="outline-4">
|
||||||
<h4 id="org0c549be"><span class="section-number-4">5.1.6</span> C sources</h4>
|
<h4 id="orgfdaf6db"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-6">
|
<div class="outline-text-4" id="text-5-1-6">
|
||||||
<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_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org1ae812b"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
<pre class="src src-c" id="org0d8d3cc"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">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;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6a2adc3" class="outline-4">
|
<div id="outline-container-orga39c867" class="outline-4">
|
||||||
<h4 id="org6a2adc3"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orga39c867"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-7">
|
<div class="outline-text-4" id="text-5-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge98a078" class="outline-4">
|
<div id="outline-container-orgd0c912e" class="outline-4">
|
||||||
<h4 id="orge98a078"><span class="section-number-4">5.1.8</span> Performance</h4>
|
<h4 id="orgd0c912e"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-8">
|
<div class="outline-text-4" id="text-5-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge7172bf" class="outline-4">
|
<div id="outline-container-orgc6c139c" class="outline-4">
|
||||||
<h4 id="orge7172bf"><span class="section-number-4">5.1.9</span> Tests</h4>
|
<h4 id="orgc6c139c"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-9">
|
<div class="outline-text-4" id="text-5-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org9151295" class="outline-2">
|
<div id="outline-container-org5af1304" class="outline-2">
|
||||||
<h2 id="org9151295"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
<h2 id="org5af1304"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8cbc88f" class="outline-3">
|
<div id="outline-container-orgd5ece98" class="outline-3">
|
||||||
<h3 id="org8cbc88f"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
<h3 id="orgd5ece98"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-6-1">
|
<div class="outline-text-3" id="text-6-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga5de0f6" class="outline-4">
|
<div id="outline-container-org350fa7c" class="outline-4">
|
||||||
<h4 id="orga5de0f6"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
<h4 id="org350fa7c"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-1">
|
<div class="outline-text-4" id="text-6-1-1">
|
||||||
<p>
|
<p>
|
||||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd8fddd1" class="outline-4">
|
<div id="outline-container-orgf98a0b4" class="outline-4">
|
||||||
<h4 id="orgd8fddd1"><span class="section-number-4">6.1.2</span> API</h4>
|
<h4 id="orgf98a0b4"><span class="section-number-4">6.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-2">
|
<div class="outline-text-4" id="text-6-1-2">
|
||||||
<table id="org97b1a0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcac2215" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7657cb6" class="outline-4">
|
<div id="outline-container-org93a1a29" class="outline-4">
|
||||||
<h4 id="org7657cb6"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
<h4 id="org93a1a29"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-3">
|
<div class="outline-text-4" id="text-6-1-3">
|
||||||
<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>
|
||||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2897a5" class="outline-4">
|
<div id="outline-container-org70696c8" class="outline-4">
|
||||||
<h4 id="orgf2897a5"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org70696c8"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-4">
|
<div class="outline-text-4" id="text-6-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4e0b8ea" class="outline-5">
|
<div id="outline-container-orgc385b0b" class="outline-5">
|
||||||
<h5 id="org4e0b8ea"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orgc385b0b"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-6-1-4-1">
|
<div class="outline-text-5" id="text-6-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org735354c" class="outline-4">
|
<div id="outline-container-org3fda0b1" class="outline-4">
|
||||||
<h4 id="org735354c"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org3fda0b1"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-5">
|
<div class="outline-text-4" id="text-6-1-5">
|
||||||
<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_sm_splitting</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgffa8d71" class="outline-4">
|
<div id="outline-container-orgc8b4bc0" class="outline-4">
|
||||||
<h4 id="orgffa8d71"><span class="section-number-4">6.1.6</span> C source</h4>
|
<h4 id="orgc8b4bc0"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-6">
|
<div class="outline-text-4" id="text-6-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org5160b2b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org1c6c04b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</span>
|
<span style="color: #8b2252;"> context,</span>
|
||||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org09402ef" class="outline-4">
|
<div id="outline-container-org5950172" class="outline-4">
|
||||||
<h4 id="org09402ef"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org5950172"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-7">
|
<div class="outline-text-4" id="text-6-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org476db4c" class="outline-4">
|
<div id="outline-container-org4494bbc" class="outline-4">
|
||||||
<h4 id="org476db4c"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
<h4 id="org4494bbc"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-8">
|
<div class="outline-text-4" id="text-6-1-8">
|
||||||
<p>
|
<p>
|
||||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfd9ab26" class="outline-4">
|
<div id="outline-container-orgaf82f1f" class="outline-4">
|
||||||
<h4 id="orgfd9ab26"><span class="section-number-4">6.1.9</span> Test</h4>
|
<h4 id="orgaf82f1f"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-9">
|
<div class="outline-text-4" id="text-6-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgf874753" class="outline-2">
|
<div id="outline-container-org2bc71b1" class="outline-2">
|
||||||
<h2 id="orgf874753"><span class="section-number-2">7</span> End of files</h2>
|
<h2 id="org2bc71b1"><span class="section-number-2">7</span> End of files</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<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_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
|||||||
</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: 2023-09-14 Thu 15:47</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>
|
||||||
@ -246,27 +246,27 @@ 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="#org0c1f97b">1. CHBrClF</a>
|
<li><a href="#orgc82e61c">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgab169d0">1.1. XYZ coordinates</a></li>
|
<li><a href="#orgd770c30">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org158e0a5">1.2. Atomic basis set</a></li>
|
<li><a href="#org005f996">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#orge82efe4">1.3. Molecular orbitals</a></li>
|
<li><a href="#org3441747">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#orga340e6b">1.4. Electron coordinates</a></li>
|
<li><a href="#org662ae4a">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8e2324b">2. N2</a>
|
<li><a href="#orge784b6c">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb037873">2.1. XYZ coordinates</a></li>
|
<li><a href="#org5c9c784">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orga2535cd">2.2. Electron coordinates</a></li>
|
<li><a href="#org5e1ba5f">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#org19a388f">2.3. Jastrow related data</a></li>
|
<li><a href="#org7a1d499">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c1f97b" class="outline-2">
|
<div id="outline-container-orgc82e61c" class="outline-2">
|
||||||
<h2 id="org0c1f97b"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="orgc82e61c"><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,
|
||||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgab169d0" class="outline-3">
|
<div id="outline-container-orgd770c30" class="outline-3">
|
||||||
<h3 id="orgab169d0"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="orgd770c30"><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
|
||||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org158e0a5" class="outline-3">
|
<div id="outline-container-org005f996" class="outline-3">
|
||||||
<h3 id="org158e0a5"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org005f996"><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
|
||||||
@ -1301,8 +1301,8 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge82efe4" class="outline-3">
|
<div id="outline-container-org3441747" class="outline-3">
|
||||||
<h3 id="orge82efe4"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org3441747"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<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_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||||
@ -60226,8 +60226,8 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga340e6b" class="outline-3">
|
<div id="outline-container-org662ae4a" class="outline-3">
|
||||||
<h3 id="orga340e6b"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org662ae4a"><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.
|
||||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8e2324b" class="outline-2">
|
<div id="outline-container-orge784b6c" class="outline-2">
|
||||||
<h2 id="org8e2324b"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="orge784b6c"><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
|
||||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb037873" class="outline-3">
|
<div id="outline-container-org5c9c784" class="outline-3">
|
||||||
<h3 id="orgb037873"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="org5c9c784"><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
|
||||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga2535cd" class="outline-3">
|
<div id="outline-container-org5e1ba5f" class="outline-3">
|
||||||
<h3 id="orga2535cd"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="org5e1ba5f"><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.
|
||||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org19a388f" class="outline-3">
|
<div id="outline-container-org7a1d499" class="outline-3">
|
||||||
<h3 id="org19a388f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org7a1d499"><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
|
||||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>TREXIO I/O library</title>
|
<title>TREXIO I/O library</title>
|
||||||
@ -324,53 +324,53 @@ 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="#org954364e">1. Local functions</a>
|
<li><a href="#org9cfaa27">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcc7c83f">1.1. Open file</a></li>
|
<li><a href="#org048b43b">1.1. Open file</a></li>
|
||||||
<li><a href="#org678c84d">1.2. Electron</a></li>
|
<li><a href="#orgfe8c7bb">1.2. Electron</a></li>
|
||||||
<li><a href="#org1b72447">1.3. Nucleus</a>
|
<li><a href="#org1871e34">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3e9c16b">1.3.1. Number of nuclei</a></li>
|
<li><a href="#org4157679">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#org1638f00">1.3.2. Nuclear charges</a></li>
|
<li><a href="#orgb0cf2fd">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#orgdea447c">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#org3132831">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4af34a7">1.4. Basis set and AOs</a>
|
<li><a href="#org0e978c0">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9710e57">1.4.1. Basis set type</a></li>
|
<li><a href="#org78fde83">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#org097a889">1.4.2. Number of shells</a></li>
|
<li><a href="#org5dff0c5">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#org582a0a9">1.4.3. Number of primitives</a></li>
|
<li><a href="#org70973b6">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#orgcdc3684">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#orgaa0049b">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#org9add267">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#org896bc13">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#orgbf1f0d7">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#org8f6991c">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#org8b13225">1.4.7. Angular momentum</a></li>
|
<li><a href="#org33a6c37">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#orgea1d377">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org48e2b12">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#org920fa54">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#orge34b04d">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#orgfdcd12b">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#orgdcdbf1b">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#orge09c10c">1.4.11. Exponents</a></li>
|
<li><a href="#org43bd1c8">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#orgef10d3b">1.4.12. Coefficients</a></li>
|
<li><a href="#org08e6d9a">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#orga5ba2db">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#orgfcf794f">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org77012fe">1.4.14. AO Normalization</a></li>
|
<li><a href="#org9fbf0eb">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1bc91dd">1.5. Molecular orbitals</a>
|
<li><a href="#org0466c3f">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4e8a1e3">1.5.1. Number of MOs</a></li>
|
<li><a href="#orgbc19b36">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#orgd6d7e25">1.5.2. MO coefficients</a></li>
|
<li><a href="#org436ab8f">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0aa5f36">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org82a9d08">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb46bf89">2. Read everything</a></li>
|
<li><a href="#org06e2b9e">2. Read everything</a></li>
|
||||||
<li><a href="#org1f330b4">3. Test</a>
|
<li><a href="#org54bb81d">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6df43b1">3.0.1. Electrons</a></li>
|
<li><a href="#orge82a503">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org69d0c1e">3.0.2. Nuclei</a></li>
|
<li><a href="#org2cecdfa">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#orgfeb7163">3.0.3. Atomic basis</a></li>
|
<li><a href="#org3658a25">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#org8e8d720">3.0.4. MO Basis</a></li>
|
<li><a href="#orgb7a0595">3.0.4. MO Basis</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org954364e" class="outline-2">
|
<div id="outline-container-org9cfaa27" class="outline-2">
|
||||||
<h2 id="org954364e"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org9cfaa27"><span class="section-number-2">1</span> Local functions</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Functions defined in this section are all local: they should not be
|
Functions defined in this section are all local: they should not be
|
||||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
|||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcc7c83f" class="outline-3">
|
<div id="outline-container-org048b43b" class="outline-3">
|
||||||
<h3 id="orgcc7c83f"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="org048b43b"><span class="section-number-3">1.1</span> Open file</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
We first define a helper function to open a file by first trying to
|
We first define a helper function to open a file by first trying to
|
||||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org678c84d" class="outline-3">
|
<div id="outline-container-orgfe8c7bb" class="outline-3">
|
||||||
<h3 id="org678c84d"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="orgfe8c7bb"><span class="section-number-3">1.2</span> Electron</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
In this section we read all the data into the electron data structure.
|
In this section we read all the data into the electron data structure.
|
||||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1b72447" class="outline-3">
|
<div id="outline-container-org1871e34" class="outline-3">
|
||||||
<h3 id="org1b72447"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org1871e34"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e9c16b" class="outline-4">
|
<div id="outline-container-org4157679" class="outline-4">
|
||||||
<h4 id="org3e9c16b"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="org4157679"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-1">
|
<div class="outline-text-4" id="text-1-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1638f00" class="outline-4">
|
<div id="outline-container-orgb0cf2fd" class="outline-4">
|
||||||
<h4 id="org1638f00"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="orgb0cf2fd"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-2">
|
<div class="outline-text-4" id="text-1-3-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdea447c" class="outline-4">
|
<div id="outline-container-org3132831" class="outline-4">
|
||||||
<h4 id="orgdea447c"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="org3132831"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-3">
|
<div class="outline-text-4" id="text-1-3-3">
|
||||||
<p>
|
<p>
|
||||||
Now, we read the molecular geometry. It is stored in normal format
|
Now, we read the molecular geometry. It is stored in normal format
|
||||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4af34a7" class="outline-3">
|
<div id="outline-container-org0e978c0" class="outline-3">
|
||||||
<h3 id="org4af34a7"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org0e978c0"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the atomic basis set and atomic orbitals.
|
In this section we read the atomic basis set and atomic orbitals.
|
||||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9710e57" class="outline-4">
|
<div id="outline-container-org78fde83" class="outline-4">
|
||||||
<h4 id="org9710e57"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="org78fde83"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-1">
|
<div class="outline-text-4" id="text-1-4-1">
|
||||||
<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;">MAX_STR_LEN</span> 1024
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org097a889" class="outline-4">
|
<div id="outline-container-org5dff0c5" class="outline-4">
|
||||||
<h4 id="org097a889"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="org5dff0c5"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-2">
|
<div class="outline-text-4" id="text-1-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org582a0a9" class="outline-4">
|
<div id="outline-container-org70973b6" class="outline-4">
|
||||||
<h4 id="org582a0a9"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org70973b6"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-3">
|
<div class="outline-text-4" id="text-1-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcdc3684" class="outline-4">
|
<div id="outline-container-orgaa0049b" class="outline-4">
|
||||||
<h4 id="orgcdc3684"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="orgaa0049b"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-4">
|
<div class="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9add267" class="outline-4">
|
<div id="outline-container-org896bc13" class="outline-4">
|
||||||
<h4 id="org9add267"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="org896bc13"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-5">
|
<div class="outline-text-4" id="text-1-4-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf1f0d7" class="outline-4">
|
<div id="outline-container-org8f6991c" class="outline-4">
|
||||||
<h4 id="orgbf1f0d7"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="org8f6991c"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-6">
|
<div class="outline-text-4" id="text-1-4-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8b13225" class="outline-4">
|
<div id="outline-container-org33a6c37" class="outline-4">
|
||||||
<h4 id="org8b13225"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org33a6c37"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-7">
|
<div class="outline-text-4" id="text-1-4-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgea1d377" class="outline-4">
|
<div id="outline-container-org48e2b12" class="outline-4">
|
||||||
<h4 id="orgea1d377"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org48e2b12"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-8">
|
<div class="outline-text-4" id="text-1-4-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org920fa54" class="outline-4">
|
<div id="outline-container-orge34b04d" class="outline-4">
|
||||||
<h4 id="org920fa54"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="orge34b04d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-9">
|
<div class="outline-text-4" id="text-1-4-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfdcd12b" class="outline-4">
|
<div id="outline-container-orgdcdbf1b" class="outline-4">
|
||||||
<h4 id="orgfdcd12b"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="orgdcdbf1b"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-10">
|
<div class="outline-text-4" id="text-1-4-10">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge09c10c" class="outline-4">
|
<div id="outline-container-org43bd1c8" class="outline-4">
|
||||||
<h4 id="orge09c10c"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="org43bd1c8"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-11">
|
<div class="outline-text-4" id="text-1-4-11">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgef10d3b" class="outline-4">
|
<div id="outline-container-org08e6d9a" class="outline-4">
|
||||||
<h4 id="orgef10d3b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="org08e6d9a"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-12">
|
<div class="outline-text-4" id="text-1-4-12">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga5ba2db" class="outline-4">
|
<div id="outline-container-orgfcf794f" class="outline-4">
|
||||||
<h4 id="orga5ba2db"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="orgfcf794f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-13">
|
<div class="outline-text-4" id="text-1-4-13">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org77012fe" class="outline-4">
|
<div id="outline-container-org9fbf0eb" class="outline-4">
|
||||||
<h4 id="org77012fe"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="org9fbf0eb"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-14">
|
<div class="outline-text-4" id="text-1-4-14">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1bc91dd" class="outline-3">
|
<div id="outline-container-org0466c3f" class="outline-3">
|
||||||
<h3 id="org1bc91dd"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="org0466c3f"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the MO coefficients.
|
In this section we read the MO coefficients.
|
||||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4e8a1e3" class="outline-4">
|
<div id="outline-container-orgbc19b36" class="outline-4">
|
||||||
<h4 id="org4e8a1e3"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="orgbc19b36"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||||
<div class="outline-text-4" id="text-1-5-1">
|
<div class="outline-text-4" id="text-1-5-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd6d7e25" class="outline-4">
|
<div id="outline-container-org436ab8f" class="outline-4">
|
||||||
<h4 id="orgd6d7e25"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="org436ab8f"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-5-2">
|
<div class="outline-text-4" id="text-1-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0aa5f36" class="outline-3">
|
<div id="outline-container-org82a9d08" class="outline-3">
|
||||||
<h3 id="org0aa5f36"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org82a9d08"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb46bf89" class="outline-2">
|
<div id="outline-container-org06e2b9e" class="outline-2">
|
||||||
<h2 id="orgb46bf89"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="org06e2b9e"><span class="section-number-2">2</span> Read everything</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1f330b4" class="outline-2">
|
<div id="outline-container-org54bb81d" class="outline-2">
|
||||||
<h2 id="org1f330b4"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="org54bb81d"><span class="section-number-2">3</span> Test</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6df43b1" class="outline-4">
|
<div id="outline-container-orge82a503" class="outline-4">
|
||||||
<h4 id="org6df43b1"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="orge82a503"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-1">
|
<div class="outline-text-4" id="text-3-0-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org69d0c1e" class="outline-4">
|
<div id="outline-container-org2cecdfa" class="outline-4">
|
||||||
<h4 id="org69d0c1e"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="org2cecdfa"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-2">
|
<div class="outline-text-4" id="text-3-0-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfeb7163" class="outline-4">
|
<div id="outline-container-org3658a25" class="outline-4">
|
||||||
<h4 id="orgfeb7163"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="org3658a25"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-3">
|
<div class="outline-text-4" id="text-3-0-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8e8d720" class="outline-4">
|
<div id="outline-container-orgb7a0595" class="outline-4">
|
||||||
<h4 id="org8e8d720"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="orgb7a0595"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-4">
|
<div class="outline-text-4" id="text-3-0-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</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>
|
||||||
<!-- 2023-09-14 Thu 15:46 -->
|
<!-- 2023-09-15 Fri 08:25 -->
|
||||||
<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>Verificarlo CI</title>
|
<title>Verificarlo CI</title>
|
||||||
@ -324,22 +324,22 @@ 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="#org1175077">1. Verificarlo probes</a>
|
<li><a href="#orgf3adeaa">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf608bd6">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org7dd5f52">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#orgd89eab6">1.2. Standard probe, without check</a></li>
|
<li><a href="#org0137a18">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#org49e5e7f">1.3. Probe with absolute check</a></li>
|
<li><a href="#org585d3ea">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#org9f41c12">1.4. Probe with relative check</a></li>
|
<li><a href="#orgab7ab6e">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#org1446e3a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org0b9d390">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org052a6a3">2. Fortran wrappers</a></li>
|
<li><a href="#org7a5a6ca">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1175077" class="outline-2">
|
<div id="outline-container-orgf3adeaa" class="outline-2">
|
||||||
<h2 id="org1175077"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="orgf3adeaa"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This file contains utility functions to enable the Verificarlo
|
This file contains utility functions to enable the Verificarlo
|
||||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgf608bd6" class="outline-3">
|
<div id="outline-container-org7dd5f52" class="outline-3">
|
||||||
<h3 id="orgf608bd6"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
<h3 id="org7dd5f52"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</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: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd89eab6" class="outline-3">
|
<div id="outline-container-org0137a18" class="outline-3">
|
||||||
<h3 id="orgd89eab6"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org0137a18"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org49e5e7f" class="outline-3">
|
<div id="outline-container-org585d3ea" class="outline-3">
|
||||||
<h3 id="org49e5e7f"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org585d3ea"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||||
@ -486,8 +486,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9f41c12" class="outline-3">
|
<div id="outline-container-orgab7ab6e" class="outline-3">
|
||||||
<h3 id="org9f41c12"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="orgab7ab6e"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||||
@ -527,8 +527,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1446e3a" class="outline-3">
|
<div id="outline-container-org0b9d390" class="outline-3">
|
||||||
<h3 id="org1446e3a"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
<h3 id="org0b9d390"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||||
@ -547,8 +547,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org052a6a3" class="outline-2">
|
<div id="outline-container-org7a5a6ca" class="outline-2">
|
||||||
<h2 id="org052a6a3"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="org7a5a6ca"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||||
@ -672,7 +672,7 @@ and accuracy
|
|||||||
</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: 2023-09-14 Thu 15:46</p>
|
<p class="date">Created: 2023-09-15 Fri 08:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user