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<!-- 2024-01-29 Mon 11:01 -->
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<!-- 2024-01-30 Tue 10:32 -->
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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: 2024-01-29 Mon 11:01</p>
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<p class="date">Created: 2024-01-30 Tue 10:32</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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</body>
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qmckl.html
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<head>
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<head>
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<!-- 2024-01-29 Mon 11:01 -->
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<!-- 2024-01-30 Tue 10:32 -->
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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="#org19bdd32">1. Installing QMCkl</a>
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<li><a href="#org07dd7bb">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org515a0c8">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org42fd8f4">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org1c9fc0b">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#org362b667">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="#org967234a">2. Using QMCkl</a></li>
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<li><a href="#org797362f">2. Using QMCkl</a></li>
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<li><a href="#org80df785">3. Developing in QMCkl</a>
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<li><a href="#org5d3554d">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org2cf8f6e">3.1. Literate programming</a></li>
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<li><a href="#org6f6be29">3.1. Literate programming</a></li>
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<li><a href="#org6c9535c">3.2. Source code editing</a></li>
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<li><a href="#org9ece990">3.2. Source code editing</a></li>
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<li><a href="#org5ce68fe">3.3. Choice of the programming language</a></li>
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<li><a href="#org653f850">3.3. Choice of the programming language</a></li>
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<li><a href="#org212d83b">3.4. Coding rules</a></li>
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<li><a href="#orgf5aebba">3.4. Coding rules</a></li>
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<li><a href="#orgbd34d31">3.5. Design of the library</a></li>
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<li><a href="#org89aa563">3.5. Design of the library</a></li>
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<li><a href="#org0fbab54">3.6. Naming conventions</a></li>
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<li><a href="#orge594bee">3.6. Naming conventions</a></li>
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<li><a href="#orgb2fd4cf">3.7. Application programming interface</a></li>
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<li><a href="#orgf04652d">3.7. Application programming interface</a></li>
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<li><a href="#orgc0db862">3.8. Global state</a></li>
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<li><a href="#org902b115">3.8. Global state</a></li>
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<li><a href="#org949bd63">3.9. Headers</a></li>
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<li><a href="#orgc881528">3.9. Headers</a></li>
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<li><a href="#orge5e5f9c">3.10. Low-level functions</a></li>
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<li><a href="#org1b314a4">3.10. Low-level functions</a></li>
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<li><a href="#orgdcc1014">3.11. High-level functions</a></li>
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<li><a href="#orge059df6">3.11. High-level functions</a></li>
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<li><a href="#org5aa4c59">3.12. Numerical precision</a></li>
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<li><a href="#org2188db3">3.12. Numerical precision</a></li>
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<li><a href="#org1de588a">3.13. Algorithms</a></li>
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<li><a href="#org60f3340">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-org19bdd32" class="outline-2">
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<div id="outline-container-org07dd7bb" class="outline-2">
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<h2 id="org19bdd32"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="org07dd7bb"><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-org515a0c8" class="outline-3">
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<div id="outline-container-org42fd8f4" class="outline-3">
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<h3 id="org515a0c8"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="org42fd8f4"><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-org1c9fc0b" class="outline-3">
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<div id="outline-container-org362b667" class="outline-3">
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<h3 id="org1c9fc0b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="org362b667"><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 id="outline-container-org967234a" class="outline-2">
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<div id="outline-container-org797362f" class="outline-2">
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<h2 id="org967234a"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="org797362f"><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-org80df785" class="outline-2">
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<div id="outline-container-org5d3554d" class="outline-2">
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<h2 id="org80df785"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="org5d3554d"><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-org2cf8f6e" class="outline-3">
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<div id="outline-container-org6f6be29" class="outline-3">
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<h3 id="org2cf8f6e"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="org6f6be29"><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-org6c9535c" class="outline-3">
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<div id="outline-container-org9ece990" class="outline-3">
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<h3 id="org6c9535c"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="org9ece990"><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-org5ce68fe" class="outline-3">
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<div id="outline-container-org653f850" class="outline-3">
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<h3 id="org5ce68fe"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="org653f850"><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-org212d83b" class="outline-3">
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<div id="outline-container-orgf5aebba" class="outline-3">
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<h3 id="org212d83b"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="orgf5aebba"><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 id="outline-container-orgbd34d31" class="outline-3">
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<div id="outline-container-org89aa563" class="outline-3">
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<h3 id="orgbd34d31"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="org89aa563"><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-org0fbab54" class="outline-3">
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<div id="outline-container-orge594bee" class="outline-3">
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<h3 id="org0fbab54"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="orge594bee"><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-orgb2fd4cf" class="outline-3">
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<div id="outline-container-orgf04652d" class="outline-3">
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<h3 id="orgb2fd4cf"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="orgf04652d"><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 id="outline-container-orgc0db862" class="outline-3">
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<div id="outline-container-org902b115" class="outline-3">
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<h3 id="orgc0db862"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="org902b115"><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
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||||||
of the library. To solve this problem we propose to use a pointer
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of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||||
<code>qmckl_context_create</code> function. The <a id="org97fecd7">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org812699c">=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 id="outline-container-org949bd63" class="outline-3">
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<div id="outline-container-orgc881528" class="outline-3">
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<h3 id="org949bd63"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="orgc881528"><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
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||||||
@ -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-orge5e5f9c" class="outline-3">
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<div id="outline-container-org1b314a4" class="outline-3">
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<h3 id="orge5e5f9c"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="org1b314a4"><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
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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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<p>
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<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="#org97fecd7"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#org812699c"><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-orgdcc1014" class="outline-3">
|
<div id="outline-container-orge059df6" class="outline-3">
|
||||||
<h3 id="orgdcc1014"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="orge059df6"><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-org5aa4c59" class="outline-3">
|
<div id="outline-container-org2188db3" class="outline-3">
|
||||||
<h3 id="org5aa4c59"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org2188db3"><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="#org97fecd7"><code>context</code></a> variable.
|
specified in the <a href="#org812699c"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1de588a" class="outline-3">
|
<div id="outline-container-org60f3340" class="outline-3">
|
||||||
<h3 id="org1de588a"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="org60f3340"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
|
|||||||
218
qmckl_ao.html
218
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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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>
|
||||||
@ -346,62 +346,62 @@ 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="#org9941068">1. Introduction</a></li>
|
<li><a href="#org568057e">1. Introduction</a></li>
|
||||||
<li><a href="#orga72e766">2. Context</a>
|
<li><a href="#org514c9a3">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org823d281">2.1. Constant data</a>
|
<li><a href="#org7eb9967">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0e6f60d">2.1.1. Initialization functions</a>
|
<li><a href="#orgb588487">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org77ea0a0">2.1.1.1. C interface</a></li>
|
<li><a href="#orgcf371a2">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#orgaa7e31f">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#orge7e5c3c">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge713e2f">2.1.2. Access functions</a>
|
<li><a href="#org1c3497d">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9baa829">2.1.2.1. C interface</a></li>
|
<li><a href="#orgeaa90dd">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#org36b6dd2">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#org3fa85e1">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org66b15f4">2.2. Computed data</a>
|
<li><a href="#org71fd048">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgafe0182">2.2.1. After initialization</a></li>
|
<li><a href="#org962ba72">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#org878c375">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#org31d8dab">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#orgdfcf411">2.2.3. Access functions</a></li>
|
<li><a href="#orge0b6d37">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgea62079">3. Radial part</a>
|
<li><a href="#org8f9fefd">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org744fd57">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#orgf8a535a">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#orge083ef4">3.2. Computation of primitives</a></li>
|
<li><a href="#orgbd5cbb3">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org953a5aa">3.3. Computation of shells</a></li>
|
<li><a href="#org7a74e04">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7a768d3">4. Polynomial part</a>
|
<li><a href="#orgab92a56">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org251005b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#org0ff14bf">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#org9e0dddd">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#org687f357">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1adacda">5. Combining radial and polynomial parts</a>
|
<li><a href="#orgbddefb4">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org81b3346">5.1. Determination of nucleus ranges</a></li>
|
<li><a href="#orgde392da">5.1. Determination of nucleus ranges</a></li>
|
||||||
<li><a href="#org93e3f53">5.2. Values only</a>
|
<li><a href="#org4919495">5.2. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge0d1a05">5.2.1. Unoptimized version</a></li>
|
<li><a href="#org9648ef4">5.2.1. Unoptimized version</a></li>
|
||||||
<li><a href="#orgd085598">5.2.2. HPC version</a></li>
|
<li><a href="#org779fd79">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#org9d90c4f">5.2.3. Interfaces</a></li>
|
<li><a href="#orgee34c35">5.2.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org32ec5fb">5.3. Value, gradients, Laplacian</a>
|
<li><a href="#orga0f08a2">5.3. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf1267c1">5.3.1. Reference version</a></li>
|
<li><a href="#org10f668f">5.3.1. Reference version</a></li>
|
||||||
<li><a href="#org5581686">5.3.2. HPC version</a></li>
|
<li><a href="#org11e765e">5.3.2. HPC version</a></li>
|
||||||
<li><a href="#org14c4a18">5.3.3. Interfaces</a></li>
|
<li><a href="#orgda645a2">5.3.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9941068" class="outline-2">
|
<div id="outline-container-org568057e" class="outline-2">
|
||||||
<h2 id="org9941068"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org568057e"><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
|
||||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga72e766" class="outline-2">
|
<div id="outline-container-org514c9a3" class="outline-2">
|
||||||
<h2 id="orga72e766"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="org514c9a3"><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-org823d281" class="outline-3">
|
<div id="outline-container-org7eb9967" class="outline-3">
|
||||||
<h3 id="org823d281"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org7eb9967"><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="orge68725a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3c90a3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -710,7 +710,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org48919ff"><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="org8991356"><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>,
|
||||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org71710c4"><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="orge0b4fad"><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>);
|
||||||
|
|
||||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0e6f60d" class="outline-4">
|
<div id="outline-container-orgb588487" class="outline-4">
|
||||||
<h4 id="org0e6f60d"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="orgb588487"><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="#orga72e766">2</a>.
|
equal of larger than the value given in the table of section <a href="#org514c9a3">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org77ea0a0" class="outline-5">
|
<div id="outline-container-orgcf371a2" class="outline-5">
|
||||||
<h5 id="org77ea0a0"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="orgcf371a2"><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
|
||||||
@ -919,8 +919,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaa7e31f" class="outline-5">
|
<div id="outline-container-orge7e5c3c" class="outline-5">
|
||||||
<h5 id="orgaa7e31f"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="orge7e5c3c"><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>
|
||||||
@ -1103,17 +1103,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge713e2f" class="outline-4">
|
<div id="outline-container-org1c3497d" class="outline-4">
|
||||||
<h4 id="orge713e2f"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="org1c3497d"><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="#orga72e766">2</a>.
|
equal of larger than the value given in the table of section <a href="#org514c9a3">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9baa829" class="outline-5">
|
<div id="outline-container-orgeaa90dd" class="outline-5">
|
||||||
<h5 id="org9baa829"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="orgeaa90dd"><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>
|
||||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org36b6dd2" class="outline-5">
|
<div id="outline-container-org3fa85e1" class="outline-5">
|
||||||
<h5 id="org36b6dd2"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="org3fa85e1"><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>
|
||||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66b15f4" class="outline-3">
|
<div id="outline-container-org71fd048" class="outline-3">
|
||||||
<h3 id="org66b15f4"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org71fd048"><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:
|
||||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgafe0182" class="outline-4">
|
<div id="outline-container-org962ba72" class="outline-4">
|
||||||
<h4 id="orgafe0182"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org962ba72"><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
|
||||||
@ -1511,8 +1511,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org878c375" class="outline-4">
|
<div id="outline-container-org31d8dab" class="outline-4">
|
||||||
<h4 id="org878c375"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="org31d8dab"><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:
|
||||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdfcf411" class="outline-4">
|
<div id="outline-container-orge0b6d37" class="outline-4">
|
||||||
<h4 id="orgdfcf411"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="orge0b6d37"><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>
|
||||||
@ -1556,7 +1556,7 @@ 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="#orge083ef4">3.2</a>.
|
See section <a href="#orgbd5cbb3">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1569,7 +1569,7 @@ See section <a href="#orge083ef4">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="#org953a5aa">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#org7a74e04">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org953a5aa">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="#org1adacda">5</a>.
|
See section <a href="#orgbddefb4">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1608,7 +1608,7 @@ 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="#org1adacda">5</a>.
|
the current coordinates. See section <a href="#orgbddefb4">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgea62079" class="outline-2">
|
<div id="outline-container-org8f9fefd" class="outline-2">
|
||||||
<h2 id="orgea62079"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="org8f9fefd"><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-org744fd57" class="outline-3">
|
<div id="outline-container-orgf8a535a" class="outline-3">
|
||||||
<h3 id="org744fd57"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="orgf8a535a"><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
|
||||||
@ -1806,10 +1806,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge083ef4" class="outline-3">
|
<div id="outline-container-orgbd5cbb3" class="outline-3">
|
||||||
<h3 id="orge083ef4"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="orgbd5cbb3"><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="org1cf0425" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org548b985" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1972,10 +1972,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org953a5aa" class="outline-3">
|
<div id="outline-container-org7a74e04" class="outline-3">
|
||||||
<h3 id="org953a5aa"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="org7a74e04"><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="orgbdd530b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga133f82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2232,8 +2232,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7a768d3" class="outline-2">
|
<div id="outline-container-orgab92a56" class="outline-2">
|
||||||
<h2 id="org7a768d3"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="orgab92a56"><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
|
||||||
@ -2253,8 +2253,8 @@ 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-org251005b" class="outline-3">
|
<div id="outline-container-org0ff14bf" class="outline-3">
|
||||||
<h3 id="org251005b"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org0ff14bf"><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>
|
||||||
@ -2266,7 +2266,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org82d3603" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgda4e73c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2409,8 +2409,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e0dddd" class="outline-3">
|
<div id="outline-container-org687f357" class="outline-3">
|
||||||
<h3 id="org9e0dddd"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org687f357"><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 \(\mathbf{R}_i\)
|
||||||
@ -2455,7 +2455,7 @@ 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="org2b48224" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf74ea3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3250,12 +3250,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1adacda" class="outline-2">
|
<div id="outline-container-orgbddefb4" class="outline-2">
|
||||||
<h2 id="org1adacda"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="orgbddefb4"><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-org81b3346" class="outline-3">
|
<div id="outline-container-orgde392da" class="outline-3">
|
||||||
<h3 id="org81b3346"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
<h3 id="orgde392da"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<p>
|
<p>
|
||||||
The range of a nucleus is defined as the distance beyond which all
|
The range of a nucleus is defined as the distance beyond which all
|
||||||
@ -3422,14 +3422,14 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org93e3f53" class="outline-3">
|
<div id="outline-container-org4919495" class="outline-3">
|
||||||
<h3 id="org93e3f53"><span class="section-number-3">5.2</span> Values only</h3>
|
<h3 id="org4919495"><span class="section-number-3">5.2</span> Values only</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-orge0d1a05" class="outline-4">
|
<div id="outline-container-org9648ef4" class="outline-4">
|
||||||
<h4 id="orge0d1a05"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
<h4 id="org9648ef4"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-1">
|
<div class="outline-text-4" id="text-5-2-1">
|
||||||
<table id="org707795c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org01d010a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3670,10 +3670,10 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd085598" class="outline-4">
|
<div id="outline-container-org779fd79" class="outline-4">
|
||||||
<h4 id="orgd085598"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="org779fd79"><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="org5d7263e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org360002a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3831,8 +3831,8 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9d90c4f" class="outline-4">
|
<div id="outline-container-orgee34c35" class="outline-4">
|
||||||
<h4 id="org9d90c4f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="orgee34c35"><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_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> (
|
||||||
@ -3881,14 +3881,14 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org32ec5fb" class="outline-3">
|
<div id="outline-container-orga0f08a2" class="outline-3">
|
||||||
<h3 id="org32ec5fb"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
<h3 id="orga0f08a2"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-5-3">
|
<div class="outline-text-3" id="text-5-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf1267c1" class="outline-4">
|
<div id="outline-container-org10f668f" class="outline-4">
|
||||||
<h4 id="orgf1267c1"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
<h4 id="org10f668f"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||||
<div class="outline-text-4" id="text-5-3-1">
|
<div class="outline-text-4" id="text-5-3-1">
|
||||||
<table id="org8938aaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbcc4dca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4157,10 +4157,10 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5581686" class="outline-4">
|
<div id="outline-container-org11e765e" class="outline-4">
|
||||||
<h4 id="org5581686"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
<h4 id="org11e765e"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-3-2">
|
<div class="outline-text-4" id="text-5-3-2">
|
||||||
<table id="org007c781" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org47f7e8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4319,8 +4319,8 @@ of bits of precision (1-53), a range is given.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org14c4a18" class="outline-4">
|
<div id="outline-container-orgda645a2" class="outline-4">
|
||||||
<h4 id="org14c4a18"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
<h4 id="orgda645a2"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-3-3">
|
<div class="outline-text-4" id="text-5-3-3">
|
||||||
<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> (
|
||||||
@ -4372,7 +4372,7 @@ of bits of precision (1-53), a range is given.
|
|||||||
</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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org1301a4b">-</a></li>
|
<li><a href="#org1767a04">-</a></li>
|
||||||
<li><a href="#org9ab8bff">1. Data types</a>
|
<li><a href="#orgc75ba72">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge58da1c">1.1. Vector</a></li>
|
<li><a href="#org231c0cd">1.1. Vector</a></li>
|
||||||
<li><a href="#org3c78bbe">1.2. Matrix</a></li>
|
<li><a href="#org99ea8c5">1.2. Matrix</a></li>
|
||||||
<li><a href="#org3ac3317">1.3. Tensor</a></li>
|
<li><a href="#orge267c55">1.3. Tensor</a></li>
|
||||||
<li><a href="#org2ffeda6">1.4. Reshaping</a>
|
<li><a href="#org6857898">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfbf54d7">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#org77cf3ae">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#org02dfbee">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#org6d7f2da">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#orgc024f58">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org272325b">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#orgf8a0bec">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#org301ea79">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#orga5a9b0e">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#orgdb63f4a">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#org295503b">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#orgab6d176">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6f9e761">1.5. Access macros</a></li>
|
<li><a href="#org516909f">1.5. Access macros</a></li>
|
||||||
<li><a href="#org6bce8ae">1.6. Set all elements</a>
|
<li><a href="#orga861c06">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge3579bb">1.6.1. Vector</a></li>
|
<li><a href="#orgca9daa9">1.6.1. Vector</a></li>
|
||||||
<li><a href="#orgb63ad2b">1.6.2. Matrix</a></li>
|
<li><a href="#org630361f">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#org2f54a92">1.6.3. Tensor</a></li>
|
<li><a href="#org7242dcc">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org89909b9">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#org4cc45a6">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#org3d3b8ad">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#org803a133">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3055bc8">2. Matrix operations</a>
|
<li><a href="#orgb442053">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb39ad63">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#orgf4e0e4d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#org4c792c2">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#org3086f5c">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#orgbbabb63">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org13fd4f9">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#orgb239711">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org4928e12">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#orgbf3ffc5">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#org8e97df8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org36a61a6">2.5.1. C interface</a></li>
|
<li><a href="#org8925357">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc01e22f">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#org5fa48ed">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga214b9f">3. Utilities</a></li>
|
<li><a href="#org5457312">3. Utilities</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1301a4b" class="outline-2">
|
<div id="outline-container-org1767a04" class="outline-2">
|
||||||
<h2 id="org1301a4b">-</h2>
|
<h2 id="org1767a04">-</h2>
|
||||||
<div class="outline-text-2" id="text-org1301a4b">
|
<div class="outline-text-2" id="text-org1767a04">
|
||||||
<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-org9ab8bff" class="outline-2">
|
<div id="outline-container-orgc75ba72" class="outline-2">
|
||||||
<h2 id="org9ab8bff"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="orgc75ba72"><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-orge58da1c" class="outline-3">
|
<div id="outline-container-org231c0cd" class="outline-3">
|
||||||
<h3 id="orge58da1c"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="org231c0cd"><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-org3c78bbe" class="outline-3">
|
<div id="outline-container-org99ea8c5" class="outline-3">
|
||||||
<h3 id="org3c78bbe"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org99ea8c5"><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-org3ac3317" class="outline-3">
|
<div id="outline-container-orge267c55" class="outline-3">
|
||||||
<h3 id="org3ac3317"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="orge267c55"><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-org2ffeda6" class="outline-3">
|
<div id="outline-container-org6857898" class="outline-3">
|
||||||
<h3 id="org2ffeda6"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="org6857898"><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-orgfbf54d7" class="outline-4">
|
<div id="outline-container-org77cf3ae" class="outline-4">
|
||||||
<h4 id="orgfbf54d7"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="org77cf3ae"><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-org02dfbee" class="outline-4">
|
<div id="outline-container-org6d7f2da" class="outline-4">
|
||||||
<h4 id="org02dfbee"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="org6d7f2da"><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-orgc024f58" class="outline-4">
|
<div id="outline-container-org272325b" class="outline-4">
|
||||||
<h4 id="orgc024f58"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org272325b"><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-orgf8a0bec" class="outline-4">
|
<div id="outline-container-org301ea79" class="outline-4">
|
||||||
<h4 id="orgf8a0bec"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="org301ea79"><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-orga5a9b0e" class="outline-4">
|
<div id="outline-container-orgdb63f4a" class="outline-4">
|
||||||
<h4 id="orga5a9b0e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="orgdb63f4a"><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-org295503b" class="outline-4">
|
<div id="outline-container-orgab6d176" class="outline-4">
|
||||||
<h4 id="org295503b"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="orgab6d176"><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-org6f9e761" class="outline-3">
|
<div id="outline-container-org516909f" class="outline-3">
|
||||||
<h3 id="org6f9e761"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="org516909f"><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-org6bce8ae" class="outline-3">
|
<div id="outline-container-orga861c06" class="outline-3">
|
||||||
<h3 id="org6bce8ae"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="orga861c06"><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-orge3579bb" class="outline-4">
|
<div id="outline-container-orgca9daa9" class="outline-4">
|
||||||
<h4 id="orge3579bb"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="orgca9daa9"><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-orgb63ad2b" class="outline-4">
|
<div id="outline-container-org630361f" class="outline-4">
|
||||||
<h4 id="orgb63ad2b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="org630361f"><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-org2f54a92" class="outline-4">
|
<div id="outline-container-org7242dcc" class="outline-4">
|
||||||
<h4 id="org2f54a92"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="org7242dcc"><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-org89909b9" class="outline-3">
|
<div id="outline-container-org4cc45a6" class="outline-3">
|
||||||
<h3 id="org89909b9"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="org4cc45a6"><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-org3d3b8ad" class="outline-3">
|
<div id="outline-container-org803a133" class="outline-3">
|
||||||
<h3 id="org3d3b8ad"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="org803a133"><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-org3055bc8" class="outline-2">
|
<div id="outline-container-orgb442053" class="outline-2">
|
||||||
<h2 id="org3055bc8"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="orgb442053"><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-orgb39ad63" class="outline-3">
|
<div id="outline-container-orgf4e0e4d" class="outline-3">
|
||||||
<h3 id="orgb39ad63"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="orgf4e0e4d"><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="orgcbd9167" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgec6953b" 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-org4c792c2" class="outline-3">
|
<div id="outline-container-org3086f5c" class="outline-3">
|
||||||
<h3 id="org4c792c2"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="org3086f5c"><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="orga0e3a11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7af8569" 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-orgbbabb63" class="outline-3">
|
<div id="outline-container-org13fd4f9" class="outline-3">
|
||||||
<h3 id="orgbbabb63"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org13fd4f9"><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="org07df76c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org193f567" 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-orgb239711" class="outline-3">
|
<div id="outline-container-org4928e12" class="outline-3">
|
||||||
<h3 id="orgb239711"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org4928e12"><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="orgc94d8e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd6755e4" 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-orgbf3ffc5" class="outline-3">
|
<div id="outline-container-org8e97df8" class="outline-3">
|
||||||
<h3 id="orgbf3ffc5"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="org8e97df8"><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="org7632513" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb67b68b" 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-org36a61a6" class="outline-4">
|
<div id="outline-container-org8925357" class="outline-4">
|
||||||
<h4 id="org36a61a6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="org8925357"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc01e22f" class="outline-3">
|
<div id="outline-container-org5fa48ed" class="outline-3">
|
||||||
<h3 id="orgc01e22f"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org5fa48ed"><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-orga214b9f" class="outline-2">
|
<div id="outline-container-org5457312" class="outline-2">
|
||||||
<h2 id="orga214b9f"><span class="section-number-2">3</span> Utilities</h2>
|
<h2 id="org5457312"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org762bb0e">1. Context handling</a>
|
<li><a href="#orga9ef443">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga73b765">1.1. Data structure</a></li>
|
<li><a href="#org9c87a65">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgea013d5">1.2. Creation</a></li>
|
<li><a href="#org5b3e7ee">1.2. Creation</a></li>
|
||||||
<li><a href="#orgf66c6c7">1.3. Locking</a></li>
|
<li><a href="#org474af22">1.3. Locking</a></li>
|
||||||
<li><a href="#org24dff34">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org2260be7">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#orga8510b6">1.5. Destroy</a></li>
|
<li><a href="#org72ea6e3">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org762bb0e" class="outline-2">
|
<div id="outline-container-orga9ef443" class="outline-2">
|
||||||
<h2 id="org762bb0e"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="orga9ef443"><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="orgb7d6451"><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="org150eb89"><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-orga73b765" class="outline-3">
|
<div id="outline-container-org9c87a65" class="outline-3">
|
||||||
<h3 id="orga73b765"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org9c87a65"><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="#orgea013d5"><code>qmckl_context_create</code></a> <a href="#orga8510b6"><code>qmckl_context_destroy</code></a> and <a href="#org24dff34"><code>qmckl_context_copy</code></a>
|
<a href="#org5b3e7ee"><code>qmckl_context_create</code></a> <a href="#org72ea6e3"><code>qmckl_context_destroy</code></a> and <a href="#org2260be7"><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-orgea013d5" class="outline-3">
|
<div id="outline-container-org5b3e7ee" class="outline-3">
|
||||||
<h3 id="orgea013d5"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="org5b3e7ee"><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-orgf66c6c7" class="outline-3">
|
<div id="outline-container-org474af22" class="outline-3">
|
||||||
<h3 id="orgf66c6c7"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="org474af22"><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-org24dff34" class="outline-3">
|
<div id="outline-container-org2260be7" class="outline-3">
|
||||||
<h3 id="org24dff34"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org2260be7"><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-orga8510b6" class="outline-3">
|
<div id="outline-container-org72ea6e3" class="outline-3">
|
||||||
<h3 id="orga8510b6"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org72ea6e3"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org768ce2a">1. Context</a>
|
<li><a href="#orgd33a774">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1bbc6b9">1.1. Data structure</a></li>
|
<li><a href="#org8ad3210">1.1. Data structure</a></li>
|
||||||
<li><a href="#org2f07846">1.2. Access functions</a></li>
|
<li><a href="#org72a649c">1.2. Access functions</a></li>
|
||||||
<li><a href="#orge5b71b2">1.3. Initialization functions</a></li>
|
<li><a href="#org644c87b">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org094928c">1.4. Fortran Interfaces</a></li>
|
<li><a href="#org643370c">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#org58abfd6">1.5. Test</a></li>
|
<li><a href="#org5f7bf80">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2fcc7a3">2. Computation</a>
|
<li><a href="#org2ca13b7">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc10e6d2">2.1. Determinant matrix</a>
|
<li><a href="#org7531fd3">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org034a260">2.1.1. Get</a></li>
|
<li><a href="#org22a25f3">2.1.1. Get</a></li>
|
||||||
<li><a href="#org788dfd7">2.1.2. Provide</a></li>
|
<li><a href="#orgd3294ba">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org93f7148">2.1.3. Compute alpha</a></li>
|
<li><a href="#orgcd2bba3">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgc8cb12d">2.1.4. Compute beta</a></li>
|
<li><a href="#orge6b42e3">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#orgb093566">2.1.5. Test</a></li>
|
<li><a href="#org901fc3a">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbaf6107">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#org613bf51">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcc45faf">2.2.1. Get</a></li>
|
<li><a href="#org6dcd100">2.2.1. Get</a></li>
|
||||||
<li><a href="#org7f82d50">2.2.2. Provide</a></li>
|
<li><a href="#org0cb51e5">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org85430c9">2.2.3. Compute alpha</a></li>
|
<li><a href="#orga34efea">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#org2442f62">2.2.4. Compute beta</a></li>
|
<li><a href="#org0d174d2">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-org768ce2a" class="outline-2">
|
<div id="outline-container-orgd33a774" class="outline-2">
|
||||||
<h2 id="org768ce2a"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgd33a774"><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-org1bbc6b9" class="outline-3">
|
<div id="outline-container-org8ad3210" class="outline-3">
|
||||||
<h3 id="org1bbc6b9"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org8ad3210"><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-org2f07846" class="outline-3">
|
<div id="outline-container-org72a649c" class="outline-3">
|
||||||
<h3 id="org2f07846"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org72a649c"><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-orge5b71b2" class="outline-3">
|
<div id="outline-container-org644c87b" class="outline-3">
|
||||||
<h3 id="orge5b71b2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org644c87b"><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-org094928c" class="outline-3">
|
<div id="outline-container-org643370c" class="outline-3">
|
||||||
<h3 id="org094928c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="org643370c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org58abfd6" class="outline-3">
|
<div id="outline-container-org5f7bf80" class="outline-3">
|
||||||
<h3 id="org58abfd6"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org5f7bf80"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2fcc7a3" class="outline-2">
|
<div id="outline-container-org2ca13b7" class="outline-2">
|
||||||
<h2 id="org2fcc7a3"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org2ca13b7"><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-orgc10e6d2" class="outline-3">
|
<div id="outline-container-org7531fd3" class="outline-3">
|
||||||
<h3 id="orgc10e6d2"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org7531fd3"><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-org034a260" class="outline-4">
|
<div id="outline-container-org22a25f3" class="outline-4">
|
||||||
<h4 id="org034a260"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org22a25f3"><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-org788dfd7" class="outline-4">
|
<div id="outline-container-orgd3294ba" class="outline-4">
|
||||||
<h4 id="org788dfd7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgd3294ba"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org93f7148" class="outline-4">
|
<div id="outline-container-orgcd2bba3" class="outline-4">
|
||||||
<h4 id="org93f7148"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="orgcd2bba3"><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="org7a3a7b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org56485ca" 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-orgc8cb12d" class="outline-4">
|
<div id="outline-container-orge6b42e3" class="outline-4">
|
||||||
<h4 id="orgc8cb12d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="orge6b42e3"><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="org9627544" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org08f7d24" 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-orgb093566" class="outline-4">
|
<div id="outline-container-org901fc3a" class="outline-4">
|
||||||
<h4 id="orgb093566"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="org901fc3a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbaf6107" class="outline-3">
|
<div id="outline-container-org613bf51" class="outline-3">
|
||||||
<h3 id="orgbaf6107"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="org613bf51"><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-orgcc45faf" class="outline-4">
|
<div id="outline-container-org6dcd100" class="outline-4">
|
||||||
<h4 id="orgcc45faf"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org6dcd100"><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-org7f82d50" class="outline-4">
|
<div id="outline-container-org0cb51e5" class="outline-4">
|
||||||
<h4 id="org7f82d50"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org0cb51e5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org85430c9" class="outline-4">
|
<div id="outline-container-orga34efea" class="outline-4">
|
||||||
<h4 id="org85430c9"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="orga34efea"><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="org3c36ec8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org828bff0" 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-org2442f62" class="outline-4">
|
<div id="outline-container-org0d174d2" class="outline-4">
|
||||||
<h4 id="org2442f62"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="org0d174d2"><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="org2c2bc22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1bb7b7c" 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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org25fec3b">1. Squared distance</a>
|
<li><a href="#orgc962656">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd03b9c9">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org626b05c">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc344f8a">1.1.1. Performance</a></li>
|
<li><a href="#org1f1db9a">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge6fefc4">2. Distance</a>
|
<li><a href="#orge1a3c23">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5b2b885">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org69855b2">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdc0732e">2.1.1. Requirements</a></li>
|
<li><a href="#orga4814e2">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgd38e282">2.1.2. C header</a></li>
|
<li><a href="#orgeebca2d">2.1.2. C header</a></li>
|
||||||
<li><a href="#org328c2ae">2.1.3. Source</a></li>
|
<li><a href="#org5bf6517">2.1.3. Source</a></li>
|
||||||
<li><a href="#org2df2cd8">2.1.4. Performance</a></li>
|
<li><a href="#org72d631c">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2b473a2">3. Rescaled Distance</a>
|
<li><a href="#org7304b55">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3c8c738">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#orgf284d05">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org19b345a">3.1.1. Requirements</a></li>
|
<li><a href="#org9913d9c">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org3a7e096">3.1.2. C header</a></li>
|
<li><a href="#orgf0cd858">3.1.2. C header</a></li>
|
||||||
<li><a href="#orgcf79caf">3.1.3. Source</a></li>
|
<li><a href="#org2a4023c">3.1.3. Source</a></li>
|
||||||
<li><a href="#org513e11d">3.1.4. Performance</a></li>
|
<li><a href="#orgc767e20">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org58ff37b">4. Rescaled Distance Derivatives</a>
|
<li><a href="#orgaa6949a">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgce73510">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
<li><a href="#org084f2b3">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org25fec3b" class="outline-2">
|
<div id="outline-container-orgc962656" class="outline-2">
|
||||||
<h2 id="org25fec3b"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="orgc962656"><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-orgd03b9c9" class="outline-3">
|
<div id="outline-container-org626b05c" class="outline-3">
|
||||||
<h3 id="orgd03b9c9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org626b05c"><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="org4140ee6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org64785af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -679,8 +679,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc344f8a" class="outline-4">
|
<div id="outline-container-org1f1db9a" class="outline-4">
|
||||||
<h4 id="orgc344f8a"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="org1f1db9a"><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
|
||||||
@ -690,12 +690,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge6fefc4" class="outline-2">
|
<div id="outline-container-orge1a3c23" class="outline-2">
|
||||||
<h2 id="orge6fefc4"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="orge1a3c23"><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-org5b2b885" class="outline-3">
|
<div id="outline-container-org69855b2" class="outline-3">
|
||||||
<h3 id="org5b2b885"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org69855b2"><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
|
||||||
@ -713,7 +713,7 @@ 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="org3a6fa51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org87e05d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdc0732e" class="outline-4">
|
<div id="outline-container-orga4814e2" class="outline-4">
|
||||||
<h4 id="orgdc0732e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="orga4814e2"><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>
|
||||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd38e282" class="outline-4">
|
<div id="outline-container-orgeebca2d" class="outline-4">
|
||||||
<h4 id="orgd38e282"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orgeebca2d"><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> (
|
||||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org328c2ae" class="outline-4">
|
<div id="outline-container-org5bf6517" class="outline-4">
|
||||||
<h4 id="org328c2ae"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="org5bf6517"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2df2cd8" class="outline-4">
|
<div id="outline-container-org72d631c" class="outline-4">
|
||||||
<h4 id="org2df2cd8"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org72d631c"><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.
|
||||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2b473a2" class="outline-2">
|
<div id="outline-container-org7304b55" class="outline-2">
|
||||||
<h2 id="org2b473a2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org7304b55"><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-org3c8c738" class="outline-3">
|
<div id="outline-container-orgf284d05" class="outline-3">
|
||||||
<h3 id="org3c8c738"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="orgf284d05"><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
|
||||||
@ -1040,7 +1040,7 @@ 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="org2d70219" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1439e62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org19b345a" class="outline-4">
|
<div id="outline-container-org9913d9c" class="outline-4">
|
||||||
<h4 id="org19b345a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org9913d9c"><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>
|
||||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3a7e096" class="outline-4">
|
<div id="outline-container-orgf0cd858" class="outline-4">
|
||||||
<h4 id="org3a7e096"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="orgf0cd858"><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> (
|
||||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcf79caf" class="outline-4">
|
<div id="outline-container-org2a4023c" class="outline-4">
|
||||||
<h4 id="orgcf79caf"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="org2a4023c"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org513e11d" class="outline-4">
|
<div id="outline-container-orgc767e20" class="outline-4">
|
||||||
<h4 id="org513e11d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="orgc767e20"><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.
|
||||||
@ -1354,12 +1354,12 @@ 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-org58ff37b" class="outline-2">
|
<div id="outline-container-orgaa6949a" class="outline-2">
|
||||||
<h2 id="org58ff37b"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="orgaa6949a"><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-orgce73510" class="outline-3">
|
<div id="outline-container-org084f2b3" class="outline-3">
|
||||||
<h3 id="orgce73510"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
<h3 id="org084f2b3"><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
|
||||||
@ -1414,7 +1414,7 @@ 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="orgc96af17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org86ada21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1735,7 +1735,7 @@ 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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#orga0b9659">1. Context</a>
|
<li><a href="#org11fcd4f">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1fb071b">1.1. Data structure</a></li>
|
<li><a href="#org2f2ab8e">1.1. Data structure</a></li>
|
||||||
<li><a href="#org4fd0671">1.2. Initialization functions</a></li>
|
<li><a href="#orgea5bce0">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#orga20d41e">1.3. Access functions</a>
|
<li><a href="#orgafc2c36">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org34cee4b">1.3.1. Number of electrons</a></li>
|
<li><a href="#org6b05e4f">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org5c86413">1.3.2. Number of walkers</a></li>
|
<li><a href="#orgc3e1bdf">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#org9d5b5d0">1.3.3. Electron coordinates</a></li>
|
<li><a href="#orga395389">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org621d202">1.4. Test</a></li>
|
<li><a href="#org92754c1">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6092cdc">2. Computation</a>
|
<li><a href="#org23dc3cc">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org39ddba0">2.1. Electron-electron distances</a>
|
<li><a href="#org9e07978">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4042493">2.1.1. Get</a></li>
|
<li><a href="#orge05c477">2.1.1. Get</a></li>
|
||||||
<li><a href="#org60b66c6">2.1.2. Compute</a></li>
|
<li><a href="#org3f88588">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgd359597">2.1.3. Test</a></li>
|
<li><a href="#org5510406">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb8aa3d1">2.2. Electron-electron potential</a>
|
<li><a href="#org7f62639">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd7371f3">2.2.1. Get</a></li>
|
<li><a href="#org5027b3e">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgefa9715">2.2.2. Compute</a></li>
|
<li><a href="#orgec3cb54">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgafc2d02">2.2.3. Test</a></li>
|
<li><a href="#orgdbee890">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgff9ab06">2.3. Electron-nucleus distances</a>
|
<li><a href="#org625845a">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org86133fe">2.3.1. Get</a></li>
|
<li><a href="#org0b74e3a">2.3.1. Get</a></li>
|
||||||
<li><a href="#org442a573">2.3.2. Compute</a></li>
|
<li><a href="#org1150033">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org42e4242">2.3.3. Test</a></li>
|
<li><a href="#orge9b3ca3">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6e83b5d">2.4. Electron-nucleus potential</a>
|
<li><a href="#org05f5510">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5dc75c9">2.4.1. Get</a></li>
|
<li><a href="#org83ad2b6">2.4.1. Get</a></li>
|
||||||
<li><a href="#orge64e03b">2.4.2. Compute</a></li>
|
<li><a href="#org815a1a7">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org25ab747">2.4.3. Test</a></li>
|
<li><a href="#orgbda2cbd">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcf1cb82">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org34f7907">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga0b9659" class="outline-2">
|
<div id="outline-container-org11fcd4f" class="outline-2">
|
||||||
<h2 id="orga0b9659"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org11fcd4f"><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-org1fb071b" class="outline-3">
|
<div id="outline-container-org2f2ab8e" class="outline-3">
|
||||||
<h3 id="org1fb071b"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org2f2ab8e"><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-org4fd0671" class="outline-3">
|
<div id="outline-container-orgea5bce0" class="outline-3">
|
||||||
<h3 id="org4fd0671"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orgea5bce0"><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-orga20d41e" class="outline-3">
|
<div id="outline-container-orgafc2c36" class="outline-3">
|
||||||
<h3 id="orga20d41e"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="orgafc2c36"><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-org34cee4b" class="outline-4">
|
<div id="outline-container-org6b05e4f" class="outline-4">
|
||||||
<h4 id="org34cee4b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="org6b05e4f"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5c86413" class="outline-4">
|
<div id="outline-container-orgc3e1bdf" class="outline-4">
|
||||||
<h4 id="org5c86413"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="orgc3e1bdf"><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-org9d5b5d0" class="outline-4">
|
<div id="outline-container-orga395389" class="outline-4">
|
||||||
<h4 id="org9d5b5d0"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="orga395389"><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-org621d202" class="outline-3">
|
<div id="outline-container-org92754c1" class="outline-3">
|
||||||
<h3 id="org621d202"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org92754c1"><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-org6092cdc" class="outline-2">
|
<div id="outline-container-org23dc3cc" class="outline-2">
|
||||||
<h2 id="org6092cdc"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org23dc3cc"><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-org39ddba0" class="outline-3">
|
<div id="outline-container-org9e07978" class="outline-3">
|
||||||
<h3 id="org39ddba0"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org9e07978"><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-org4042493" class="outline-4">
|
<div id="outline-container-orge05c477" class="outline-4">
|
||||||
<h4 id="org4042493"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orge05c477"><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-org60b66c6" class="outline-4">
|
<div id="outline-container-org3f88588" class="outline-4">
|
||||||
<h4 id="org60b66c6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org3f88588"><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="org5af02db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9c247de" 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-orgd359597" class="outline-4">
|
<div id="outline-container-org5510406" class="outline-4">
|
||||||
<h4 id="orgd359597"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org5510406"><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-orgb8aa3d1" class="outline-3">
|
<div id="outline-container-org7f62639" class="outline-3">
|
||||||
<h3 id="orgb8aa3d1"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="org7f62639"><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-orgd7371f3" class="outline-4">
|
<div id="outline-container-org5027b3e" class="outline-4">
|
||||||
<h4 id="orgd7371f3"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org5027b3e"><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-orgefa9715" class="outline-4">
|
<div id="outline-container-orgec3cb54" class="outline-4">
|
||||||
<h4 id="orgefa9715"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orgec3cb54"><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="orgc23c03d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9c3c00c" 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-orgafc2d02" class="outline-4">
|
<div id="outline-container-orgdbee890" class="outline-4">
|
||||||
<h4 id="orgafc2d02"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgdbee890"><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-orgff9ab06" class="outline-3">
|
<div id="outline-container-org625845a" class="outline-3">
|
||||||
<h3 id="orgff9ab06"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="org625845a"><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-org86133fe" class="outline-4">
|
<div id="outline-container-org0b74e3a" class="outline-4">
|
||||||
<h4 id="org86133fe"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org0b74e3a"><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-org442a573" class="outline-4">
|
<div id="outline-container-org1150033" class="outline-4">
|
||||||
<h4 id="org442a573"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org1150033"><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="orgf7b5abf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf65da66" 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-org42e4242" class="outline-4">
|
<div id="outline-container-orge9b3ca3" class="outline-4">
|
||||||
<h4 id="org42e4242"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orge9b3ca3"><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-org6e83b5d" class="outline-3">
|
<div id="outline-container-org05f5510" class="outline-3">
|
||||||
<h3 id="org6e83b5d"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org05f5510"><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-org5dc75c9" class="outline-4">
|
<div id="outline-container-org83ad2b6" class="outline-4">
|
||||||
<h4 id="org5dc75c9"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org83ad2b6"><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-orge64e03b" class="outline-4">
|
<div id="outline-container-org815a1a7" class="outline-4">
|
||||||
<h4 id="orge64e03b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org815a1a7"><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="org1c5f03c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd17ad47" 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-org25ab747" class="outline-4">
|
<div id="outline-container-orgbda2cbd" class="outline-4">
|
||||||
<h4 id="org25ab747"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="orgbda2cbd"><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-orgcf1cb82" class="outline-3">
|
<div id="outline-container-org34f7907" class="outline-3">
|
||||||
<h3 id="orgcf1cb82"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org34f7907"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org7943e20">-</a></li>
|
<li><a href="#org8b2d7e7">-</a></li>
|
||||||
<li><a href="#org7cdebc9">1. Decoding errors</a></li>
|
<li><a href="#orgdf0ea04">1. Decoding errors</a></li>
|
||||||
<li><a href="#org9d73b82">2. Data structure in context</a></li>
|
<li><a href="#orgdffd9b5">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgb3480fc">3. Updating errors in the context</a></li>
|
<li><a href="#org7e7dab6">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#orge1a58bd">4. Get the error</a></li>
|
<li><a href="#orga01d524">4. Get the error</a></li>
|
||||||
<li><a href="#org95c6876">5. Failing</a></li>
|
<li><a href="#org395a22c">5. Failing</a></li>
|
||||||
<li><a href="#org4a7246f">6. Last error</a>
|
<li><a href="#org2603d21">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2b94dd4">6.1. Fortran inteface</a></li>
|
<li><a href="#org8b5a6bb">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org61eb399">7. Helper functions for debugging</a>
|
<li><a href="#orgdff1c09">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org01b14db">7.1. Fortran inteface</a></li>
|
<li><a href="#org5d63a0f">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7943e20" class="outline-2">
|
<div id="outline-container-org8b2d7e7" class="outline-2">
|
||||||
<h2 id="org7943e20">-</h2>
|
<h2 id="org8b2d7e7">-</h2>
|
||||||
<div class="outline-text-2" id="text-org7943e20">
|
<div class="outline-text-2" id="text-org8b2d7e7">
|
||||||
<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="org67424fd"><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="org4049cd9"><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="org473632b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org85eac2c" 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-org7cdebc9" class="outline-2">
|
<div id="outline-container-orgdf0ea04" class="outline-2">
|
||||||
<h2 id="org7cdebc9"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="orgdf0ea04"><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-org9d73b82" class="outline-2">
|
<div id="outline-container-orgdffd9b5" class="outline-2">
|
||||||
<h2 id="org9d73b82"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orgdffd9b5"><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-orgb3480fc" class="outline-2">
|
<div id="outline-container-org7e7dab6" class="outline-2">
|
||||||
<h2 id="orgb3480fc"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org7e7dab6"><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-orge1a58bd" class="outline-2">
|
<div id="outline-container-orga01d524" class="outline-2">
|
||||||
<h2 id="orge1a58bd"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="orga01d524"><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-org95c6876" class="outline-2">
|
<div id="outline-container-org395a22c" class="outline-2">
|
||||||
<h2 id="org95c6876"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org395a22c"><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-org4a7246f" class="outline-2">
|
<div id="outline-container-org2603d21" class="outline-2">
|
||||||
<h2 id="org4a7246f"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org2603d21"><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-org2b94dd4" class="outline-3">
|
<div id="outline-container-org8b5a6bb" class="outline-3">
|
||||||
<h3 id="org2b94dd4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="org8b5a6bb"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org61eb399" class="outline-2">
|
<div id="outline-container-orgdff1c09" class="outline-2">
|
||||||
<h2 id="org61eb399"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="orgdff1c09"><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-org01b14db" class="outline-3">
|
<div id="outline-container-org5d63a0f" class="outline-3">
|
||||||
<h3 id="org01b14db"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="org5d63a0f"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#orgb1bd8b7">1. Overlap matrix in the MO basis</a>
|
<li><a href="#orgda36b42">1. Overlap matrix in the MO basis</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge975426">1.1. Python</a></li>
|
<li><a href="#orgc3f8e01">1.1. Python</a></li>
|
||||||
<li><a href="#orgcee7491">1.2. C</a></li>
|
<li><a href="#org47dd86b">1.2. C</a></li>
|
||||||
<li><a href="#org527abb2">1.3. Fortran</a></li>
|
<li><a href="#org7ee0dc8">1.3. Fortran</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org38cb4a9">2. Fortran</a>
|
<li><a href="#org3bd7be9">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcd1211d">2.1. Checking errors</a></li>
|
<li><a href="#org780f855">2.1. Checking errors</a></li>
|
||||||
<li><a href="#org0c776c0">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#orgd5846ec">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-orgb1bd8b7" class="outline-2">
|
<div id="outline-container-orgda36b42" class="outline-2">
|
||||||
<h2 id="orgb1bd8b7"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
<h2 id="orgda36b42"><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-orge975426" class="outline-3">
|
<div id="outline-container-orgc3f8e01" class="outline-3">
|
||||||
<h3 id="orge975426"><span class="section-number-3">1.1</span> Python</h3>
|
<h3 id="orgc3f8e01"><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-orgcee7491" class="outline-3">
|
<div id="outline-container-org47dd86b" class="outline-3">
|
||||||
<h3 id="orgcee7491"><span class="section-number-3">1.2</span> C</h3>
|
<h3 id="org47dd86b"><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-org527abb2" class="outline-3">
|
<div id="outline-container-org7ee0dc8" class="outline-3">
|
||||||
<h3 id="org527abb2"><span class="section-number-3">1.3</span> Fortran</h3>
|
<h3 id="org7ee0dc8"><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-org38cb4a9" class="outline-2">
|
<div id="outline-container-org3bd7be9" class="outline-2">
|
||||||
<h2 id="org38cb4a9"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="org3bd7be9"><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-orgcd1211d" class="outline-3">
|
<div id="outline-container-org780f855" class="outline-3">
|
||||||
<h3 id="orgcd1211d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="org780f855"><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="org7ed6223"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="org09d3dcc"><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-org0c776c0" class="outline-3">
|
<div id="outline-container-orgd5846ec" class="outline-3">
|
||||||
<h3 id="org0c776c0"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="orgd5846ec"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org6c1aa2d">1. Context</a>
|
<li><a href="#org8ed1c4e">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7df8d04">1.1. Data structure</a></li>
|
<li><a href="#org40e30ab">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgd9fa512">1.2. Access functions</a></li>
|
<li><a href="#orgd21f5c3">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org08d51bb">2. Computation</a>
|
<li><a href="#org0068b45">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0196f5f">2.1. Kinetic energy</a>
|
<li><a href="#org152bb38">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6439e95">2.1.1. Get</a></li>
|
<li><a href="#org0ebf154">2.1.1. Get</a></li>
|
||||||
<li><a href="#org9607ceb">2.1.2. Provide</a></li>
|
<li><a href="#orgfc68b2e">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org88ba835">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#org1e04dfc">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#org9ad5d33">2.1.4. Test</a></li>
|
<li><a href="#org9b55c61">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7d2bb60">2.2. Potential energy</a>
|
<li><a href="#org9e1f95e">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org167377a">2.2.1. Get</a></li>
|
<li><a href="#org9560b03">2.2.1. Get</a></li>
|
||||||
<li><a href="#org7222597">2.2.2. Provide</a></li>
|
<li><a href="#orgde1abdc">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgfa6fe04">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org07db4f3">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#org9088037">2.2.4. Test</a></li>
|
<li><a href="#org8fa4dcc">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd33c559">2.3. Local energy</a>
|
<li><a href="#orgba27d37">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf18413b">2.3.1. Get</a></li>
|
<li><a href="#org875689a">2.3.1. Get</a></li>
|
||||||
<li><a href="#org0cf7a7b">2.3.2. Provide</a></li>
|
<li><a href="#org037365d">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org9537e33">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org364a873">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#org5e78fdd">2.3.4. Test</a></li>
|
<li><a href="#org299c7ca">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9d7458a">2.4. Drift vector</a>
|
<li><a href="#org2ba463d">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgec0039c">2.4.1. Get</a></li>
|
<li><a href="#org0a14cfd">2.4.1. Get</a></li>
|
||||||
<li><a href="#orga3bf190">2.4.2. Provide</a></li>
|
<li><a href="#org12b6b22">2.4.2. Provide</a></li>
|
||||||
<li><a href="#orgfbe881f">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org7bce1e1">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#org6c2f950">2.4.4. Test</a></li>
|
<li><a href="#org0949dfb">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-org6c1aa2d" class="outline-2">
|
<div id="outline-container-org8ed1c4e" class="outline-2">
|
||||||
<h2 id="org6c1aa2d"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org8ed1c4e"><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-org7df8d04" class="outline-3">
|
<div id="outline-container-org40e30ab" class="outline-3">
|
||||||
<h3 id="org7df8d04"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org40e30ab"><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-orgd9fa512" class="outline-3">
|
<div id="outline-container-orgd21f5c3" class="outline-3">
|
||||||
<h3 id="orgd9fa512"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgd21f5c3"><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-org08d51bb" class="outline-2">
|
<div id="outline-container-org0068b45" class="outline-2">
|
||||||
<h2 id="org08d51bb"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org0068b45"><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-org0196f5f" class="outline-3">
|
<div id="outline-container-org152bb38" class="outline-3">
|
||||||
<h3 id="org0196f5f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="org152bb38"><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-org6439e95" class="outline-4">
|
<div id="outline-container-org0ebf154" class="outline-4">
|
||||||
<h4 id="org6439e95"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org0ebf154"><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-org9607ceb" class="outline-4">
|
<div id="outline-container-orgfc68b2e" class="outline-4">
|
||||||
<h4 id="org9607ceb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgfc68b2e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org88ba835" class="outline-4">
|
<div id="outline-container-org1e04dfc" class="outline-4">
|
||||||
<h4 id="org88ba835"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="org1e04dfc"><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="org09376fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8b88d2c" 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-org9ad5d33" class="outline-4">
|
<div id="outline-container-org9b55c61" class="outline-4">
|
||||||
<h4 id="org9ad5d33"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="org9b55c61"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org7d2bb60" class="outline-3">
|
<div id="outline-container-org9e1f95e" class="outline-3">
|
||||||
<h3 id="org7d2bb60"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="org9e1f95e"><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-org167377a" class="outline-4">
|
<div id="outline-container-org9560b03" class="outline-4">
|
||||||
<h4 id="org167377a"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org9560b03"><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-org7222597" class="outline-4">
|
<div id="outline-container-orgde1abdc" class="outline-4">
|
||||||
<h4 id="org7222597"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgde1abdc"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfa6fe04" class="outline-4">
|
<div id="outline-container-org07db4f3" class="outline-4">
|
||||||
<h4 id="orgfa6fe04"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org07db4f3"><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="org346206d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6d08191" 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-org9088037" class="outline-4">
|
<div id="outline-container-org8fa4dcc" class="outline-4">
|
||||||
<h4 id="org9088037"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="org8fa4dcc"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd33c559" class="outline-3">
|
<div id="outline-container-orgba27d37" class="outline-3">
|
||||||
<h3 id="orgd33c559"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="orgba27d37"><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-orgf18413b" class="outline-4">
|
<div id="outline-container-org875689a" class="outline-4">
|
||||||
<h4 id="orgf18413b"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org875689a"><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-org0cf7a7b" class="outline-4">
|
<div id="outline-container-org037365d" class="outline-4">
|
||||||
<h4 id="org0cf7a7b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org037365d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9537e33" class="outline-4">
|
<div id="outline-container-org364a873" class="outline-4">
|
||||||
<h4 id="org9537e33"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org364a873"><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="orgf387613" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6f79b02" 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-org5e78fdd" class="outline-4">
|
<div id="outline-container-org299c7ca" class="outline-4">
|
||||||
<h4 id="org5e78fdd"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="org299c7ca"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9d7458a" class="outline-3">
|
<div id="outline-container-org2ba463d" class="outline-3">
|
||||||
<h3 id="org9d7458a"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="org2ba463d"><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-orgec0039c" class="outline-4">
|
<div id="outline-container-org0a14cfd" class="outline-4">
|
||||||
<h4 id="orgec0039c"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org0a14cfd"><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-orga3bf190" class="outline-4">
|
<div id="outline-container-org12b6b22" class="outline-4">
|
||||||
<h4 id="orga3bf190"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="org12b6b22"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfbe881f" class="outline-4">
|
<div id="outline-container-org7bce1e1" class="outline-4">
|
||||||
<h4 id="orgfbe881f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org7bce1e1"><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="org73bc646" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0384f75" 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-org6c2f950" class="outline-4">
|
<div id="outline-container-org0949dfb" class="outline-4">
|
||||||
<h4 id="org6c2f950"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="org0949dfb"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org1bf6b00">1. Memory data structure for the context</a></li>
|
<li><a href="#orga39f094">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#orgfe8589b">2. Passing info to allocation routines</a></li>
|
<li><a href="#org00f139a">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#orgf70c84c">3. Allocation/deallocation functions</a></li>
|
<li><a href="#orgd3298bf">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#org3135fda">4. Get the size of a memory block</a></li>
|
<li><a href="#org89914c6">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1bf6b00" class="outline-2">
|
<div id="outline-container-orga39f094" class="outline-2">
|
||||||
<h2 id="org1bf6b00"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="orga39f094"><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-orgfe8589b" class="outline-2">
|
<div id="outline-container-org00f139a" class="outline-2">
|
||||||
<h2 id="orgfe8589b"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="org00f139a"><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-orgf70c84c" class="outline-2">
|
<div id="outline-container-orgd3298bf" class="outline-2">
|
||||||
<h2 id="orgf70c84c"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="orgd3298bf"><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-org3135fda" class="outline-2">
|
<div id="outline-container-org89914c6" class="outline-2">
|
||||||
<h2 id="org3135fda"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="org89914c6"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
|
|||||||
226
qmckl_mo.html
226
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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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>
|
||||||
@ -346,72 +346,72 @@ 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="#orgd9f5a22">1. Context</a>
|
<li><a href="#org04eef30">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org68fc97d">1.1. Data structure</a></li>
|
<li><a href="#org2cc195d">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgf338408">1.2. Initialization functions</a></li>
|
<li><a href="#org413b9cf">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org1a67c44">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#org900ff75">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#org17d7a5f">1.4. Access functions</a>
|
<li><a href="#org5cf29fc">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org69a8d4c">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#org3786694">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0a1851c">1.5. Update</a>
|
<li><a href="#org47e7443">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgaa610ef">1.5.1. Fortran interface</a></li>
|
<li><a href="#org36118d9">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfae2b8c">2. Computation</a>
|
<li><a href="#org1b8ce44">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4fa79cc">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#org9ba5add">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#org7ca7e1e">2.2. Computation of MOs: values only</a>
|
<li><a href="#org5280a0f">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9879345">2.2.1. Get</a></li>
|
<li><a href="#orgf911472">2.2.1. Get</a></li>
|
||||||
<li><a href="#org0d7f1f4">2.2.2. Provide</a></li>
|
<li><a href="#org60ecf84">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org67981a2">2.2.3. Compute</a></li>
|
<li><a href="#orgfea0c31">2.2.3. Compute</a></li>
|
||||||
<li><a href="#org3357b1c">2.2.4. HPC version</a>
|
<li><a href="#org88bc5f6">2.2.4. HPC version</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga144c70">2.2.4.1. Single-precision</a></li>
|
<li><a href="#orgb41fae2">2.2.4.1. Single-precision</a></li>
|
||||||
<li><a href="#orgc6adbc6">2.2.4.2. Double-precision</a></li>
|
<li><a href="#org96a33bf">2.2.4.2. Double-precision</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1e36237">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#org5c7973a">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga80b26a">2.3.1. Get</a></li>
|
<li><a href="#org416a0d2">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgf0011eb">2.3.2. Provide</a></li>
|
<li><a href="#org1f3e33a">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org4b360b9">2.3.3. Compute</a></li>
|
<li><a href="#orgbe6623e">2.3.3. Compute</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org406e93c">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#org24ad48f">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5e210d0">2.4.1. Compute</a></li>
|
<li><a href="#orgf94a46d">2.4.1. Compute</a></li>
|
||||||
<li><a href="#org6f51205">2.4.2. HPC version</a></li>
|
<li><a href="#org5187f1b">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf69c381">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#orgefb4a85">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org48b71e6">2.5.1. Compute</a></li>
|
<li><a href="#org06b233c">2.5.1. Compute</a></li>
|
||||||
<li><a href="#orgfdd904c">2.5.2. HPC version</a></li>
|
<li><a href="#orgf1c7124">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org01a06bc">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#orge0d89df">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6b3aa47">2.6.1. Fortran interface</a></li>
|
<li><a href="#org0696564">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org693ab93">2.7. Test</a></li>
|
<li><a href="#org5ffdb96">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9f5a22" class="outline-2">
|
<div id="outline-container-org04eef30" class="outline-2">
|
||||||
<h2 id="orgd9f5a22"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org04eef30"><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:
|
||||||
@ -490,8 +490,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68fc97d" class="outline-3">
|
<div id="outline-container-org2cc195d" class="outline-3">
|
||||||
<h3 id="org68fc97d"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org2cc195d"><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> {
|
||||||
@ -548,8 +548,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf338408" class="outline-3">
|
<div id="outline-container-org413b9cf" class="outline-3">
|
||||||
<h3 id="orgf338408"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org413b9cf"><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
|
||||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1a67c44" class="outline-3">
|
<div id="outline-container-org900ff75" class="outline-3">
|
||||||
<h3 id="org1a67c44"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="org900ff75"><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
|
||||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org17d7a5f" class="outline-3">
|
<div id="outline-container-org5cf29fc" class="outline-3">
|
||||||
<h3 id="org17d7a5f"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="org5cf29fc"><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
|
||||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org69a8d4c" class="outline-4">
|
<div id="outline-container-org3786694" class="outline-4">
|
||||||
<h4 id="org69a8d4c"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="org3786694"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a1851c" class="outline-3">
|
<div id="outline-container-org47e7443" class="outline-3">
|
||||||
<h3 id="org0a1851c"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="org47e7443"><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
|
||||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaa610ef" class="outline-4">
|
<div id="outline-container-org36118d9" class="outline-4">
|
||||||
<h4 id="orgaa610ef"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org36118d9"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfae2b8c" class="outline-2">
|
<div id="outline-container-org1b8ce44" class="outline-2">
|
||||||
<h2 id="orgfae2b8c"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org1b8ce44"><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-org4fa79cc" class="outline-3">
|
<div id="outline-container-org9ba5add" class="outline-3">
|
||||||
<h3 id="org4fa79cc"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="org9ba5add"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org7ca7e1e" class="outline-3">
|
<div id="outline-container-org5280a0f" class="outline-3">
|
||||||
<h3 id="org7ca7e1e"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org5280a0f"><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-org9879345" class="outline-4">
|
<div id="outline-container-orgf911472" class="outline-4">
|
||||||
<h4 id="org9879345"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgf911472"><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>
|
||||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0d7f1f4" class="outline-4">
|
<div id="outline-container-org60ecf84" class="outline-4">
|
||||||
<h4 id="org0d7f1f4"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org60ecf84"><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>);
|
||||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org67981a2" class="outline-4">
|
<div id="outline-container-orgfea0c31" class="outline-4">
|
||||||
<h4 id="org67981a2"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="orgfea0c31"><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="org2d59848" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7344be8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3357b1c" class="outline-4">
|
<div id="outline-container-org88bc5f6" class="outline-4">
|
||||||
<h4 id="org3357b1c"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="org88bc5f6"><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
|
||||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orga144c70" class="outline-5">
|
<div id="outline-container-orgb41fae2" class="outline-5">
|
||||||
<h5 id="orga144c70"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
<h5 id="orgb41fae2"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||||
<div class="outline-text-5" id="text-2-2-4-1">
|
<div class="outline-text-5" id="text-2-2-4-1">
|
||||||
<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
|
||||||
@ -1033,7 +1033,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl_sp[i] += ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
vgl_sp[i] = vgl_sp[i] +
|
||||||
|
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
||||||
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -1047,7 +1048,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl_sp[i] += ck[i] * a1;
|
vgl_sp[i] = vgl_sp[i] + ck[i] * a1;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -1072,8 +1073,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc6adbc6" class="outline-5">
|
<div id="outline-container-org96a33bf" class="outline-5">
|
||||||
<h5 id="orgc6adbc6"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
<h5 id="org96a33bf"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||||
<div class="outline-text-5" id="text-2-2-4-2">
|
<div class="outline-text-5" id="text-2-2-4-2">
|
||||||
<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
|
||||||
@ -1160,7 +1161,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] += ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
vgl1[i] = vgl1[i] +
|
||||||
|
ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
||||||
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -1174,7 +1176,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] += ck[i] * a1;
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -1191,12 +1193,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1e36237" class="outline-3">
|
<div id="outline-container-org5c7973a" class="outline-3">
|
||||||
<h3 id="org1e36237"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="org5c7973a"><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-orga80b26a" class="outline-4">
|
<div id="outline-container-org416a0d2" class="outline-4">
|
||||||
<h4 id="orga80b26a"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org416a0d2"><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>
|
||||||
@ -1220,8 +1222,8 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf0011eb" class="outline-4">
|
<div id="outline-container-org1f3e33a" class="outline-4">
|
||||||
<h4 id="orgf0011eb"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org1f3e33a"><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>);
|
||||||
@ -1305,10 +1307,10 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4b360b9" class="outline-4">
|
<div id="outline-container-orgbe6623e" class="outline-4">
|
||||||
<h4 id="org4b360b9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="orgbe6623e"><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="orgd8852ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbaf36e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1482,14 +1484,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org406e93c" class="outline-3">
|
<div id="outline-container-org24ad48f" class="outline-3">
|
||||||
<h3 id="org406e93c"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="org24ad48f"><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-org5e210d0" class="outline-4">
|
<div id="outline-container-orgf94a46d" class="outline-4">
|
||||||
<h4 id="org5e210d0"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="orgf94a46d"><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="orge7b7149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9d02b4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1728,8 +1730,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6f51205" class="outline-4">
|
<div id="outline-container-org5187f1b" class="outline-4">
|
||||||
<h4 id="org6f51205"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="org5187f1b"><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
|
||||||
@ -1842,7 +1844,7 @@ IVDEP
|
|||||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] += ck[i] * a1;
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -1851,7 +1853,7 @@ IVDEP
|
|||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r</span> = ria[inucl];
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">r</span> = ria[inucl];
|
||||||
IVDEP
|
IVDEP
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] += qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
vgl1[i] = vgl1[i] + qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||||
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
||||||
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
||||||
qmckl_ten3(cusp_param,i,3,inucl) )));
|
qmckl_ten3(cusp_param,i,3,inucl) )));
|
||||||
@ -1869,14 +1871,14 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf69c381" class="outline-3">
|
<div id="outline-container-orgefb4a85" class="outline-3">
|
||||||
<h3 id="orgf69c381"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="orgefb4a85"><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-org48b71e6" class="outline-4">
|
<div id="outline-container-org06b233c" class="outline-4">
|
||||||
<h4 id="org48b71e6"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="org06b233c"><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="org6f314ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org318614c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2172,8 +2174,8 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfdd904c" class="outline-4">
|
<div id="outline-container-orgf1c7124" class="outline-4">
|
||||||
<h4 id="orgfdd904c"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="orgf1c7124"><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
|
||||||
@ -2325,11 +2327,11 @@ IVDEP
|
|||||||
<span style="color: #483d8b;"> #pragma</span> omp simd
|
<span style="color: #483d8b;"> #pragma</span> omp simd
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] += ck[i] * a1;
|
vgl1[i] = vgl1[i] + ck[i] * a1;
|
||||||
vgl2[i] += ck[i] * a2;
|
vgl2[i] = vgl2[i] + ck[i] * a2;
|
||||||
vgl3[i] += ck[i] * a3;
|
vgl3[i] = vgl3[i] + ck[i] * a3;
|
||||||
vgl4[i] += ck[i] * a4;
|
vgl4[i] = vgl4[i] + ck[i] * a4;
|
||||||
vgl5[i] += ck[i] * a5;
|
vgl5[i] = vgl5[i] + ck[i] * a5;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -2345,7 +2347,7 @@ IVDEP
|
|||||||
|
|
||||||
IVDEP
|
IVDEP
|
||||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||||
vgl1[i] += qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
vgl1[i] = vgl1[i] + qmckl_ten3(cusp_param,i,0,inucl) + r*(
|
||||||
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
qmckl_ten3(cusp_param,i,1,inucl) + r*(
|
||||||
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
qmckl_ten3(cusp_param,i,2,inucl) + r*(
|
||||||
qmckl_ten3(cusp_param,i,3,inucl) )));
|
qmckl_ten3(cusp_param,i,3,inucl) )));
|
||||||
@ -2354,11 +2356,11 @@ IVDEP
|
|||||||
2.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
2.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
||||||
r * 3.0 * qmckl_ten3(cusp_param,i,3,inucl);
|
r * 3.0 * qmckl_ten3(cusp_param,i,3,inucl);
|
||||||
|
|
||||||
vgl2[i] += r_vec[0] * c1;
|
vgl2[i] = vgl2[i] + r_vec[0] * c1;
|
||||||
vgl3[i] += r_vec[1] * c1;
|
vgl3[i] = vgl3[i] + r_vec[1] * c1;
|
||||||
vgl4[i] += r_vec[2] * c1;
|
vgl4[i] = vgl4[i] + r_vec[2] * c1;
|
||||||
|
|
||||||
vgl5[i] += 2.0*qmckl_ten3(cusp_param,i,1,inucl)*r_inv +
|
vgl5[i] = vgl5[i] + 2.0*qmckl_ten3(cusp_param,i,1,inucl)*r_inv +
|
||||||
6.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
6.0*qmckl_ten3(cusp_param,i,2,inucl) +
|
||||||
12.0*qmckl_ten3(cusp_param,i,3,inucl)*r;
|
12.0*qmckl_ten3(cusp_param,i,3,inucl)*r;
|
||||||
}
|
}
|
||||||
@ -2374,8 +2376,8 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org01a06bc" class="outline-3">
|
<div id="outline-container-orge0d89df" class="outline-3">
|
||||||
<h3 id="org01a06bc"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="orge0d89df"><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
|
||||||
@ -2392,19 +2394,19 @@ correct range.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b3aa47" class="outline-4">
|
<div id="outline-container-org0696564" class="outline-4">
|
||||||
<h4 id="org6b3aa47"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="org0696564"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org693ab93" class="outline-3">
|
<div id="outline-container-org5ffdb96" class="outline-3">
|
||||||
<h3 id="org693ab93"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="org5ffdb96"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org612f57e">1. Context</a>
|
<li><a href="#org7acf567">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org313a8d7">1.1. Data structure</a></li>
|
<li><a href="#org002f450">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgcf81356">1.2. Access functions</a></li>
|
<li><a href="#orgab7a892">1.2. Access functions</a></li>
|
||||||
<li><a href="#orge1ae9a2">1.3. Initialization functions</a></li>
|
<li><a href="#org9cb6318">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orga41c608">1.4. Test</a></li>
|
<li><a href="#org0a72e5c">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org85c39b6">2. Computation</a>
|
<li><a href="#org3077d07">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org640df43">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#orgfbb8838">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1e1ae7b">2.1.1. Get</a></li>
|
<li><a href="#orgfbaec26">2.1.1. Get</a></li>
|
||||||
<li><a href="#orga5165bb">2.1.2. Compute</a></li>
|
<li><a href="#org91c6687">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgd2a423b">2.1.3. Test</a></li>
|
<li><a href="#org4c99cbc">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6b519ce">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org4367999">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6e50d4d">2.2.1. Get</a></li>
|
<li><a href="#org5b43c90">2.2.1. Get</a></li>
|
||||||
<li><a href="#org0c4727e">2.2.2. Compute</a></li>
|
<li><a href="#org49a8eef">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org6feb0d5">2.2.3. Test</a></li>
|
<li><a href="#org2a8a247">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-org612f57e" class="outline-2">
|
<div id="outline-container-org7acf567" class="outline-2">
|
||||||
<h2 id="org612f57e"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org7acf567"><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-org313a8d7" class="outline-3">
|
<div id="outline-container-org002f450" class="outline-3">
|
||||||
<h3 id="org313a8d7"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org002f450"><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-orgcf81356" class="outline-3">
|
<div id="outline-container-orgab7a892" class="outline-3">
|
||||||
<h3 id="orgcf81356"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgab7a892"><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-orge1ae9a2" class="outline-3">
|
<div id="outline-container-org9cb6318" class="outline-3">
|
||||||
<h3 id="orge1ae9a2"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org9cb6318"><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-orga41c608" class="outline-3">
|
<div id="outline-container-org0a72e5c" class="outline-3">
|
||||||
<h3 id="orga41c608"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org0a72e5c"><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-org85c39b6" class="outline-2">
|
<div id="outline-container-org3077d07" class="outline-2">
|
||||||
<h2 id="org85c39b6"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org3077d07"><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-org640df43" class="outline-3">
|
<div id="outline-container-orgfbb8838" class="outline-3">
|
||||||
<h3 id="org640df43"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="orgfbb8838"><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-org1e1ae7b" class="outline-4">
|
<div id="outline-container-orgfbaec26" class="outline-4">
|
||||||
<h4 id="org1e1ae7b"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgfbaec26"><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-orga5165bb" class="outline-4">
|
<div id="outline-container-org91c6687" class="outline-4">
|
||||||
<h4 id="orga5165bb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org91c6687"><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="org50bed5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7fef9ab" 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-orgd2a423b" class="outline-4">
|
<div id="outline-container-org4c99cbc" class="outline-4">
|
||||||
<h4 id="orgd2a423b"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org4c99cbc"><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-org6b519ce" class="outline-3">
|
<div id="outline-container-org4367999" class="outline-3">
|
||||||
<h3 id="org6b519ce"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org4367999"><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-org6e50d4d" class="outline-4">
|
<div id="outline-container-org5b43c90" class="outline-4">
|
||||||
<h4 id="org6e50d4d"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org5b43c90"><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-org0c4727e" class="outline-4">
|
<div id="outline-container-org49a8eef" class="outline-4">
|
||||||
<h4 id="org0c4727e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org49a8eef"><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="org91b7512" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2529d65" 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-org6feb0d5" class="outline-4">
|
<div id="outline-container-org2a8a247" class="outline-4">
|
||||||
<h4 id="org6feb0d5"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org2a8a247"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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>‎</title>
|
<title>‎</title>
|
||||||
@ -345,18 +345,18 @@ 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="#orge0a4826">1. Control of the numerical precision</a></li>
|
<li><a href="#org948809f">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#orgd60b0fb">2. Precision</a></li>
|
<li><a href="#orgf414a15">2. Precision</a></li>
|
||||||
<li><a href="#orgf3bc21c">3. Range</a></li>
|
<li><a href="#org130da99">3. Range</a></li>
|
||||||
<li><a href="#orga1311a1">4. Helper functions</a>
|
<li><a href="#org17f65d8">4. Helper functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgda694b5">4.1. Epsilon</a></li>
|
<li><a href="#org1fadf41">4.1. Epsilon</a></li>
|
||||||
<li><a href="#org55763ec">4.2. Testing the number of unchanged bits</a></li>
|
<li><a href="#orgeb41836">4.2. Testing the number of unchanged bits</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org91d2fa0">5. Approximate functions</a>
|
<li><a href="#orgc859f12">5. Approximate functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd472811">5.1. Exponential</a></li>
|
<li><a href="#orgd8a8cdd">5.1. Exponential</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
|||||||
3+TITLE: Numerical precision
|
3+TITLE: Numerical precision
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div id="outline-container-orge0a4826" class="outline-2">
|
<div id="outline-container-org948809f" class="outline-2">
|
||||||
<h2 id="orge0a4826"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="org948809f"><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
|
||||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
|||||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org1c387e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgaa17bb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd60b0fb" class="outline-2">
|
<div id="outline-container-orgf414a15" class="outline-2">
|
||||||
<h2 id="orgd60b0fb"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="orgf414a15"><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
|
||||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf3bc21c" class="outline-2">
|
<div id="outline-container-org130da99" class="outline-2">
|
||||||
<h2 id="orgf3bc21c"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org130da99"><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
|
||||||
@ -586,12 +586,12 @@ range in a given context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga1311a1" class="outline-2">
|
<div id="outline-container-org17f65d8" class="outline-2">
|
||||||
<h2 id="orga1311a1"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org17f65d8"><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">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgda694b5" class="outline-3">
|
<div id="outline-container-org1fadf41" class="outline-3">
|
||||||
<h3 id="orgda694b5"><span class="section-number-3">4.1</span> Epsilon</h3>
|
<h3 id="org1fadf41"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<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.
|
||||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org55763ec" class="outline-3">
|
<div id="outline-container-orgeb41836" class="outline-3">
|
||||||
<h3 id="org55763ec"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
<h3 id="orgeb41836"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||||
<div class="outline-text-3" id="text-4-2">
|
<div class="outline-text-3" id="text-4-2">
|
||||||
<p>
|
<p>
|
||||||
To test that a given approximation keeps a given number of bits
|
To test that a given approximation keeps a given number of bits
|
||||||
@ -681,12 +681,12 @@ numbers differ.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org91d2fa0" class="outline-2">
|
<div id="outline-container-orgc859f12" class="outline-2">
|
||||||
<h2 id="org91d2fa0"><span class="section-number-2">5</span> Approximate functions</h2>
|
<h2 id="orgc859f12"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd472811" class="outline-3">
|
<div id="outline-container-orgd8a8cdd" class="outline-3">
|
||||||
<h3 id="orgd472811"><span class="section-number-3">5.1</span> Exponential</h3>
|
<h3 id="orgd8a8cdd"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<p>
|
<p>
|
||||||
Fast exponential function, adapted from Johan Rade's implementation
|
Fast exponential function, adapted from Johan Rade's implementation
|
||||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
|||||||
</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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#orgfed751c">1. Context</a>
|
<li><a href="#org4bad99b">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org33d2bb5">1.1. Data structure</a></li>
|
<li><a href="#orgff69c62">1.1. Data structure</a></li>
|
||||||
<li><a href="#org69339aa">1.2. Access functions</a>
|
<li><a href="#orgca39a6c">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6730ef4">1.2.1. Number of points</a></li>
|
<li><a href="#org0b7139e">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org6403ff9">1.2.2. Point coordinates</a></li>
|
<li><a href="#org55500b6">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfa7403c">1.3. Initialization functions</a></li>
|
<li><a href="#orgfe0207e">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgb7345fa">1.4. Test</a></li>
|
<li><a href="#orgef243aa">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfed751c" class="outline-2">
|
<div id="outline-container-org4bad99b" class="outline-2">
|
||||||
<h2 id="orgfed751c"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org4bad99b"><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-org33d2bb5" class="outline-3">
|
<div id="outline-container-orgff69c62" class="outline-3">
|
||||||
<h3 id="org33d2bb5"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgff69c62"><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-org69339aa" class="outline-3">
|
<div id="outline-container-orgca39a6c" class="outline-3">
|
||||||
<h3 id="org69339aa"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgca39a6c"><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-org6730ef4" class="outline-4">
|
<div id="outline-container-org0b7139e" class="outline-4">
|
||||||
<h4 id="org6730ef4"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org0b7139e"><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-org6403ff9" class="outline-4">
|
<div id="outline-container-org55500b6" class="outline-4">
|
||||||
<h4 id="org6403ff9"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org55500b6"><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-orgfa7403c" class="outline-3">
|
<div id="outline-container-orgfe0207e" class="outline-3">
|
||||||
<h3 id="orgfa7403c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgfe0207e"><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-orgb7345fa" class="outline-3">
|
<div id="outline-container-orgef243aa" class="outline-3">
|
||||||
<h3 id="orgb7345fa"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgef243aa"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#orgb2ce5c4">1. Headers</a></li>
|
<li><a href="#orge5f2205">1. Headers</a></li>
|
||||||
<li><a href="#org891f00f">2. Naïve Sherman-Morrison</a>
|
<li><a href="#orgf5176b2">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7e14e9a">2.1. <code>qmckl_sm_naive</code></a>
|
<li><a href="#orgc9d3777">2.1. <code>qmckl_sm_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2eac090">2.1.1. Introduction</a></li>
|
<li><a href="#org4e83316">2.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgfac64e0">2.1.2. API</a></li>
|
<li><a href="#orga20b36b">2.1.2. API</a></li>
|
||||||
<li><a href="#orgb9c0986">2.1.3. Requirements</a></li>
|
<li><a href="#orge942e4e">2.1.3. Requirements</a></li>
|
||||||
<li><a href="#orgf0b7e2c">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgacd94c2">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0261d38">2.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orgf5ae284">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org94c0d0d">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgafaae23">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgd30ce93">2.1.6. C sources</a></li>
|
<li><a href="#org133caee">2.1.6. C sources</a></li>
|
||||||
<li><a href="#orgbaf1ccb">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orga821c8a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgb1dc919">2.1.8. Performance</a></li>
|
<li><a href="#orgca23ea2">2.1.8. Performance</a></li>
|
||||||
<li><a href="#orgcb77a99">2.1.9. Tests</a></li>
|
<li><a href="#orgc4c267d">2.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgee69a0e">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
<li><a href="#org8045b77">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3cf53f4">3.1. <code>qmckl_sm_splitting_core</code></a>
|
<li><a href="#orgb6af607">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8b9012b">3.1.1. Introduction</a></li>
|
<li><a href="#org5111069">3.1.1. Introduction</a></li>
|
||||||
<li><a href="#org515ea22">3.1.2. API</a></li>
|
<li><a href="#org8fd7887">3.1.2. API</a></li>
|
||||||
<li><a href="#org0d40f77">3.1.3. Requirements</a></li>
|
<li><a href="#org5e01c25">3.1.3. Requirements</a></li>
|
||||||
<li><a href="#org67b2b7a">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orge403978">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbcd8708">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orgf925ed2">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga28cb48">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org15b55ab">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgaab4fdc">3.1.6. C sources</a></li>
|
<li><a href="#org4a14a53">3.1.6. C sources</a></li>
|
||||||
<li><a href="#orgcaaa6b6">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgea742c9">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org3bede26">3.1.8. Performance</a></li>
|
<li><a href="#org6f790dd">3.1.8. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbbda439">4. Woodbury 2x2</a>
|
<li><a href="#orga78b1ed">4. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4b315c9">4.1. <code>qmckl_woodbury_2x2</code></a>
|
<li><a href="#orgd77c69b">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgee96baa">4.1.1. Introduction</a></li>
|
<li><a href="#org4d1c825">4.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgf10d49c">4.1.2. API</a></li>
|
<li><a href="#org80e48cf">4.1.2. API</a></li>
|
||||||
<li><a href="#orgde1766e">4.1.3. Requirements</a></li>
|
<li><a href="#orgc85fafc">4.1.3. Requirements</a></li>
|
||||||
<li><a href="#orge868b5b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgb8e5744">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8c843c6">4.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org24147d2">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf007133">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org3566a1d">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgf0126c8">4.1.6. C sources</a></li>
|
<li><a href="#org14b3dff">4.1.6. C sources</a></li>
|
||||||
<li><a href="#org270e4dd">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org19762d1">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org7198bcf">4.1.8. Performance</a></li>
|
<li><a href="#orgf4608e2">4.1.8. Performance</a></li>
|
||||||
<li><a href="#org8d0b6fc">4.1.9. Tests</a></li>
|
<li><a href="#org6514335">4.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org50e6702">5. Woodbury 3x3</a>
|
<li><a href="#orgb57d9b8">5. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org54b9980">5.1. <code>qmckl_woodbury_3x3</code></a>
|
<li><a href="#org3dfac8b">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8bc4435">5.1.1. Introduction</a></li>
|
<li><a href="#org6e39f41">5.1.1. Introduction</a></li>
|
||||||
<li><a href="#org569f961">5.1.2. API</a></li>
|
<li><a href="#orgff27b6a">5.1.2. API</a></li>
|
||||||
<li><a href="#org966ad39">5.1.3. Requirements</a></li>
|
<li><a href="#org8ef3b28">5.1.3. Requirements</a></li>
|
||||||
<li><a href="#org0b2473a">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org095ed2d">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org89ce1cb">5.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org199d0e1">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge9d9394">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org816170f">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgdb1a87b">5.1.6. C sources</a></li>
|
<li><a href="#orgda9f94d">5.1.6. C sources</a></li>
|
||||||
<li><a href="#orga801c72">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgb6fe014">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgfe5b713">5.1.8. Performance</a></li>
|
<li><a href="#org210fb83">5.1.8. Performance</a></li>
|
||||||
<li><a href="#org298f85d">5.1.9. Tests</a></li>
|
<li><a href="#org2386847">5.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd68a388">6. Sherman-Morrison with Slagel Splitting</a>
|
<li><a href="#org3a1e112">6. Sherman-Morrison with Slagel Splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org943f847">6.1. <code>qmckl_sm_splitting</code></a>
|
<li><a href="#orgb71bf84">6.1. <code>qmckl_sm_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0afad2e">6.1.1. Introduction</a></li>
|
<li><a href="#org7d8f2f2">6.1.1. Introduction</a></li>
|
||||||
<li><a href="#orge851f36">6.1.2. API</a></li>
|
<li><a href="#orge42ce81">6.1.2. API</a></li>
|
||||||
<li><a href="#org93b47a6">6.1.3. Requirements</a></li>
|
<li><a href="#orgeb30914">6.1.3. Requirements</a></li>
|
||||||
<li><a href="#org84a557c">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org86f7e2c">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6d8adbe">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orgd75e22f">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge476057">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgf908858">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgb236e6a">6.1.6. C source</a></li>
|
<li><a href="#org2c1b302">6.1.6. C source</a></li>
|
||||||
<li><a href="#orgc73d42f">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgab60827">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org90f86ff">6.1.8. Performance…</a></li>
|
<li><a href="#orgbc0b896">6.1.8. Performance…</a></li>
|
||||||
<li><a href="#org7413f41">6.1.9. Test</a></li>
|
<li><a href="#org4f6e8f8">6.1.9. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9a08885">7. End of files</a></li>
|
<li><a href="#org3defd7e">7. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb2ce5c4" class="outline-2">
|
<div id="outline-container-orge5f2205" class="outline-2">
|
||||||
<h2 id="orgb2ce5c4"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="orge5f2205"><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-org891f00f" class="outline-2">
|
<div id="outline-container-orgf5176b2" class="outline-2">
|
||||||
<h2 id="org891f00f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="orgf5176b2"><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-org7e14e9a" class="outline-3">
|
<div id="outline-container-orgc9d3777" class="outline-3">
|
||||||
<h3 id="org7e14e9a"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
<h3 id="orgc9d3777"><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-org2eac090" class="outline-4">
|
<div id="outline-container-org4e83316" class="outline-4">
|
||||||
<h4 id="org2eac090"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
<h4 id="org4e83316"><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-orgfac64e0" class="outline-4">
|
<div id="outline-container-orga20b36b" class="outline-4">
|
||||||
<h4 id="orgfac64e0"><span class="section-number-4">2.1.2</span> API</h4>
|
<h4 id="orga20b36b"><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="org30e261f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7dd7892" 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-orgb9c0986" class="outline-4">
|
<div id="outline-container-orge942e4e" class="outline-4">
|
||||||
<h4 id="orgb9c0986"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
<h4 id="orge942e4e"><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-orgf0b7e2c" class="outline-4">
|
<div id="outline-container-orgacd94c2" class="outline-4">
|
||||||
<h4 id="orgf0b7e2c"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgacd94c2"><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-org0261d38" class="outline-5">
|
<div id="outline-container-orgf5ae284" class="outline-5">
|
||||||
<h5 id="org0261d38"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orgf5ae284"><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-org94c0d0d" class="outline-4">
|
<div id="outline-container-orgafaae23" class="outline-4">
|
||||||
<h4 id="org94c0d0d"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgafaae23"><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-orgd30ce93" class="outline-4">
|
<div id="outline-container-org133caee" class="outline-4">
|
||||||
<h4 id="orgd30ce93"><span class="section-number-4">2.1.6</span> C sources</h4>
|
<h4 id="org133caee"><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="orga0f5b3a"><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="orgb8cd9eb"><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="org6723465"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org579b9e8"><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="org298cb95"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgada1d03"><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-orgbaf1ccb" class="outline-4">
|
<div id="outline-container-orga821c8a" class="outline-4">
|
||||||
<h4 id="orgbaf1ccb"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orga821c8a"><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-orgb1dc919" class="outline-4">
|
<div id="outline-container-orgca23ea2" class="outline-4">
|
||||||
<h4 id="orgb1dc919"><span class="section-number-4">2.1.8</span> Performance</h4>
|
<h4 id="orgca23ea2"><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-orgcb77a99" class="outline-4">
|
<div id="outline-container-orgc4c267d" class="outline-4">
|
||||||
<h4 id="orgcb77a99"><span class="section-number-4">2.1.9</span> Tests</h4>
|
<h4 id="orgc4c267d"><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-orgee69a0e" class="outline-2">
|
<div id="outline-container-org8045b77" class="outline-2">
|
||||||
<h2 id="orgee69a0e"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
<h2 id="org8045b77"><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-org3cf53f4" class="outline-3">
|
<div id="outline-container-orgb6af607" class="outline-3">
|
||||||
<h3 id="org3cf53f4"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
<h3 id="orgb6af607"><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-org8b9012b" class="outline-4">
|
<div id="outline-container-org5111069" class="outline-4">
|
||||||
<h4 id="org8b9012b"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
<h4 id="org5111069"><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-org515ea22" class="outline-4">
|
<div id="outline-container-org8fd7887" class="outline-4">
|
||||||
<h4 id="org515ea22"><span class="section-number-4">3.1.2</span> API</h4>
|
<h4 id="org8fd7887"><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="orgf1db208" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5e00222" 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-org0d40f77" class="outline-4">
|
<div id="outline-container-org5e01c25" class="outline-4">
|
||||||
<h4 id="org0d40f77"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
<h4 id="org5e01c25"><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-org67b2b7a" class="outline-4">
|
<div id="outline-container-orge403978" class="outline-4">
|
||||||
<h4 id="org67b2b7a"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orge403978"><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-orgbcd8708" class="outline-5">
|
<div id="outline-container-orgf925ed2" class="outline-5">
|
||||||
<h5 id="orgbcd8708"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orgf925ed2"><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-orga28cb48" class="outline-4">
|
<div id="outline-container-org15b55ab" class="outline-4">
|
||||||
<h4 id="orga28cb48"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org15b55ab"><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-orgaab4fdc" class="outline-4">
|
<div id="outline-container-org4a14a53" class="outline-4">
|
||||||
<h4 id="orgaab4fdc"><span class="section-number-4">3.1.6</span> C sources</h4>
|
<h4 id="org4a14a53"><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="org5345581"><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="orgc80a357"><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="org8d5461a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org65ee773"><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="org4e65672"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgef9cb14"><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-orgcaaa6b6" class="outline-4">
|
<div id="outline-container-orgea742c9" class="outline-4">
|
||||||
<h4 id="orgcaaa6b6"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgea742c9"><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-org3bede26" class="outline-4">
|
<div id="outline-container-org6f790dd" class="outline-4">
|
||||||
<h4 id="org3bede26"><span class="section-number-4">3.1.8</span> Performance</h4>
|
<h4 id="org6f790dd"><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-orgbbda439" class="outline-2">
|
<div id="outline-container-orga78b1ed" class="outline-2">
|
||||||
<h2 id="orgbbda439"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
<h2 id="orga78b1ed"><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-org4b315c9" class="outline-3">
|
<div id="outline-container-orgd77c69b" class="outline-3">
|
||||||
<h3 id="org4b315c9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
<h3 id="orgd77c69b"><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-orgee96baa" class="outline-4">
|
<div id="outline-container-org4d1c825" class="outline-4">
|
||||||
<h4 id="orgee96baa"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
<h4 id="org4d1c825"><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-orgf10d49c" class="outline-4">
|
<div id="outline-container-org80e48cf" class="outline-4">
|
||||||
<h4 id="orgf10d49c"><span class="section-number-4">4.1.2</span> API</h4>
|
<h4 id="org80e48cf"><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="org71bbb20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb0076f0" 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-orgde1766e" class="outline-4">
|
<div id="outline-container-orgc85fafc" class="outline-4">
|
||||||
<h4 id="orgde1766e"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
<h4 id="orgc85fafc"><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-orge868b5b" class="outline-4">
|
<div id="outline-container-orgb8e5744" class="outline-4">
|
||||||
<h4 id="orge868b5b"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgb8e5744"><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-org8c843c6" class="outline-5">
|
<div id="outline-container-org24147d2" class="outline-5">
|
||||||
<h5 id="org8c843c6"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org24147d2"><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-orgf007133" class="outline-4">
|
<div id="outline-container-org3566a1d" class="outline-4">
|
||||||
<h4 id="orgf007133"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org3566a1d"><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-orgf0126c8" class="outline-4">
|
<div id="outline-container-org14b3dff" class="outline-4">
|
||||||
<h4 id="orgf0126c8"><span class="section-number-4">4.1.6</span> C sources</h4>
|
<h4 id="org14b3dff"><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="org3b5c96f"><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="org6d684eb"><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-org270e4dd" class="outline-4">
|
<div id="outline-container-org19762d1" class="outline-4">
|
||||||
<h4 id="org270e4dd"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org19762d1"><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-org7198bcf" class="outline-4">
|
<div id="outline-container-orgf4608e2" class="outline-4">
|
||||||
<h4 id="org7198bcf"><span class="section-number-4">4.1.8</span> Performance</h4>
|
<h4 id="orgf4608e2"><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-org8d0b6fc" class="outline-4">
|
<div id="outline-container-org6514335" class="outline-4">
|
||||||
<h4 id="org8d0b6fc"><span class="section-number-4">4.1.9</span> Tests</h4>
|
<h4 id="org6514335"><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-org50e6702" class="outline-2">
|
<div id="outline-container-orgb57d9b8" class="outline-2">
|
||||||
<h2 id="org50e6702"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
<h2 id="orgb57d9b8"><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-org54b9980" class="outline-3">
|
<div id="outline-container-org3dfac8b" class="outline-3">
|
||||||
<h3 id="org54b9980"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
<h3 id="org3dfac8b"><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-org8bc4435" class="outline-4">
|
<div id="outline-container-org6e39f41" class="outline-4">
|
||||||
<h4 id="org8bc4435"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
<h4 id="org6e39f41"><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-org569f961" class="outline-4">
|
<div id="outline-container-orgff27b6a" class="outline-4">
|
||||||
<h4 id="org569f961"><span class="section-number-4">5.1.2</span> API</h4>
|
<h4 id="orgff27b6a"><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="org3efab67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org55745c1" 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-org966ad39" class="outline-4">
|
<div id="outline-container-org8ef3b28" class="outline-4">
|
||||||
<h4 id="org966ad39"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
<h4 id="org8ef3b28"><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-org0b2473a" class="outline-4">
|
<div id="outline-container-org095ed2d" class="outline-4">
|
||||||
<h4 id="org0b2473a"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org095ed2d"><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-org89ce1cb" class="outline-5">
|
<div id="outline-container-org199d0e1" class="outline-5">
|
||||||
<h5 id="org89ce1cb"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org199d0e1"><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-orge9d9394" class="outline-4">
|
<div id="outline-container-org816170f" class="outline-4">
|
||||||
<h4 id="orge9d9394"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org816170f"><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-orgdb1a87b" class="outline-4">
|
<div id="outline-container-orgda9f94d" class="outline-4">
|
||||||
<h4 id="orgdb1a87b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
<h4 id="orgda9f94d"><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="orgc4794d0"><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="org4b8452c"><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-orga801c72" class="outline-4">
|
<div id="outline-container-orgb6fe014" class="outline-4">
|
||||||
<h4 id="orga801c72"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgb6fe014"><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-orgfe5b713" class="outline-4">
|
<div id="outline-container-org210fb83" class="outline-4">
|
||||||
<h4 id="orgfe5b713"><span class="section-number-4">5.1.8</span> Performance</h4>
|
<h4 id="org210fb83"><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-org298f85d" class="outline-4">
|
<div id="outline-container-org2386847" class="outline-4">
|
||||||
<h4 id="org298f85d"><span class="section-number-4">5.1.9</span> Tests</h4>
|
<h4 id="org2386847"><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-orgd68a388" class="outline-2">
|
<div id="outline-container-org3a1e112" class="outline-2">
|
||||||
<h2 id="orgd68a388"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
<h2 id="org3a1e112"><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-org943f847" class="outline-3">
|
<div id="outline-container-orgb71bf84" class="outline-3">
|
||||||
<h3 id="org943f847"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
<h3 id="orgb71bf84"><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-org0afad2e" class="outline-4">
|
<div id="outline-container-org7d8f2f2" class="outline-4">
|
||||||
<h4 id="org0afad2e"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
<h4 id="org7d8f2f2"><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-orge851f36" class="outline-4">
|
<div id="outline-container-orge42ce81" class="outline-4">
|
||||||
<h4 id="orge851f36"><span class="section-number-4">6.1.2</span> API</h4>
|
<h4 id="orge42ce81"><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="org7ea4043" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgaba9cb0" 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-org93b47a6" class="outline-4">
|
<div id="outline-container-orgeb30914" class="outline-4">
|
||||||
<h4 id="org93b47a6"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
<h4 id="orgeb30914"><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-org84a557c" class="outline-4">
|
<div id="outline-container-org86f7e2c" class="outline-4">
|
||||||
<h4 id="org84a557c"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org86f7e2c"><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-org6d8adbe" class="outline-5">
|
<div id="outline-container-orgd75e22f" class="outline-5">
|
||||||
<h5 id="org6d8adbe"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orgd75e22f"><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-orge476057" class="outline-4">
|
<div id="outline-container-orgf908858" class="outline-4">
|
||||||
<h4 id="orge476057"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgf908858"><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-orgb236e6a" class="outline-4">
|
<div id="outline-container-org2c1b302" class="outline-4">
|
||||||
<h4 id="orgb236e6a"><span class="section-number-4">6.1.6</span> C source</h4>
|
<h4 id="org2c1b302"><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="org728a61b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org46b831a"><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-orgc73d42f" class="outline-4">
|
<div id="outline-container-orgab60827" class="outline-4">
|
||||||
<h4 id="orgc73d42f"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgab60827"><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-org90f86ff" class="outline-4">
|
<div id="outline-container-orgbc0b896" class="outline-4">
|
||||||
<h4 id="org90f86ff"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
<h4 id="orgbc0b896"><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-org7413f41" class="outline-4">
|
<div id="outline-container-org4f6e8f8" class="outline-4">
|
||||||
<h4 id="org7413f41"><span class="section-number-4">6.1.9</span> Test</h4>
|
<h4 id="org4f6e8f8"><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-org9a08885" class="outline-2">
|
<div id="outline-container-org3defd7e" class="outline-2">
|
||||||
<h2 id="org9a08885"><span class="section-number-2">7</span> End of files</h2>
|
<h2 id="org3defd7e"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org98f766d">1. CHBrClF</a>
|
<li><a href="#orgeee668b">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a0f35e">1.1. XYZ coordinates</a></li>
|
<li><a href="#orga00f5fe">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org5eeb8f4">1.2. Atomic basis set</a></li>
|
<li><a href="#orgbc5bbd4">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#org9ee2e43">1.3. Molecular orbitals</a></li>
|
<li><a href="#org305a77b">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#org393f2b8">1.4. Electron coordinates</a></li>
|
<li><a href="#org6e286d4">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4993035">2. N2</a>
|
<li><a href="#org53873a4">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge8a720b">2.1. XYZ coordinates</a></li>
|
<li><a href="#org30a7eb7">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org4cec918">2.2. Electron coordinates</a></li>
|
<li><a href="#orgffec918">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#orgfd091dd">2.3. Jastrow related data</a></li>
|
<li><a href="#orga115aea">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org98f766d" class="outline-2">
|
<div id="outline-container-orgeee668b" class="outline-2">
|
||||||
<h2 id="org98f766d"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="orgeee668b"><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-org0a0f35e" class="outline-3">
|
<div id="outline-container-orga00f5fe" class="outline-3">
|
||||||
<h3 id="org0a0f35e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="orga00f5fe"><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-org5eeb8f4" class="outline-3">
|
<div id="outline-container-orgbc5bbd4" class="outline-3">
|
||||||
<h3 id="org5eeb8f4"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="orgbc5bbd4"><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-org9ee2e43" class="outline-3">
|
<div id="outline-container-org305a77b" class="outline-3">
|
||||||
<h3 id="org9ee2e43"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org305a77b"><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-org393f2b8" class="outline-3">
|
<div id="outline-container-org6e286d4" class="outline-3">
|
||||||
<h3 id="org393f2b8"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org6e286d4"><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-org4993035" class="outline-2">
|
<div id="outline-container-org53873a4" class="outline-2">
|
||||||
<h2 id="org4993035"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org53873a4"><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-orge8a720b" class="outline-3">
|
<div id="outline-container-org30a7eb7" class="outline-3">
|
||||||
<h3 id="orge8a720b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="org30a7eb7"><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-org4cec918" class="outline-3">
|
<div id="outline-container-orgffec918" class="outline-3">
|
||||||
<h3 id="org4cec918"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="orgffec918"><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-orgfd091dd" class="outline-3">
|
<div id="outline-container-orga115aea" class="outline-3">
|
||||||
<h3 id="orgfd091dd"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="orga115aea"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#orgbbb8a6a">1. Local functions</a>
|
<li><a href="#orgfe9d9fa">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3573d86">1.1. Open file</a></li>
|
<li><a href="#orgd548e2e">1.1. Open file</a></li>
|
||||||
<li><a href="#org36f5093">1.2. Electron</a></li>
|
<li><a href="#org792ad5b">1.2. Electron</a></li>
|
||||||
<li><a href="#orgdb2d0a9">1.3. Nucleus</a>
|
<li><a href="#org9c56064">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org844e7a6">1.3.1. Number of nuclei</a></li>
|
<li><a href="#org81fe150">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#orgcd3be40">1.3.2. Nuclear charges</a></li>
|
<li><a href="#orgd9332df">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#org9639fb5">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#org92e788d">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org69bea85">1.4. Basis set and AOs</a>
|
<li><a href="#org6b5b7b9">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf18fcb1">1.4.1. Basis set type</a></li>
|
<li><a href="#orgce7e85e">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#org2c42b6d">1.4.2. Number of shells</a></li>
|
<li><a href="#orgf0e6340">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#orgadda659">1.4.3. Number of primitives</a></li>
|
<li><a href="#org5be53d8">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#orgc8d22f5">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#orgdd6c4df">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#org0a23a49">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#org2429f3f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#org457cf77">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#orgfb908f2">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#org67426e5">1.4.7. Angular momentum</a></li>
|
<li><a href="#org7f6cf88">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#org376b9f6">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org0422f62">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#orgced4d6c">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#org14bb0d7">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#orged5660e">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#orgdb451e0">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#orgac15f9d">1.4.11. Exponents</a></li>
|
<li><a href="#org9b1ae73">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#orga58a48c">1.4.12. Coefficients</a></li>
|
<li><a href="#org6dffef4">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#org545ee2f">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#org3907260">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org5c98429">1.4.14. AO Normalization</a></li>
|
<li><a href="#orgfc71034">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org50a2e50">1.5. Molecular orbitals</a>
|
<li><a href="#orgceefde2">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0590ed0">1.5.1. Number of MOs</a></li>
|
<li><a href="#orgd626b08">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#org0cfa6b4">1.5.2. MO coefficients</a></li>
|
<li><a href="#org7b6c3ef">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9651206">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org2b2590f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org780522a">2. Read everything</a></li>
|
<li><a href="#orgb95a533">2. Read everything</a></li>
|
||||||
<li><a href="#org1faccfe">3. Test</a>
|
<li><a href="#orga4302ed">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org035d151">3.0.1. Electrons</a></li>
|
<li><a href="#orgac8492a">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org8b29065">3.0.2. Nuclei</a></li>
|
<li><a href="#orgf0fe26d">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#org160d472">3.0.3. Atomic basis</a></li>
|
<li><a href="#orgb7cf393">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#orgf64d918">3.0.4. MO Basis</a></li>
|
<li><a href="#orgb3518ce">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-orgbbb8a6a" class="outline-2">
|
<div id="outline-container-orgfe9d9fa" class="outline-2">
|
||||||
<h2 id="orgbbb8a6a"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="orgfe9d9fa"><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-org3573d86" class="outline-3">
|
<div id="outline-container-orgd548e2e" class="outline-3">
|
||||||
<h3 id="org3573d86"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="orgd548e2e"><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-org36f5093" class="outline-3">
|
<div id="outline-container-org792ad5b" class="outline-3">
|
||||||
<h3 id="org36f5093"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="org792ad5b"><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-orgdb2d0a9" class="outline-3">
|
<div id="outline-container-org9c56064" class="outline-3">
|
||||||
<h3 id="orgdb2d0a9"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org9c56064"><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-org844e7a6" class="outline-4">
|
<div id="outline-container-org81fe150" class="outline-4">
|
||||||
<h4 id="org844e7a6"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="org81fe150"><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-orgcd3be40" class="outline-4">
|
<div id="outline-container-orgd9332df" class="outline-4">
|
||||||
<h4 id="orgcd3be40"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="orgd9332df"><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-org9639fb5" class="outline-4">
|
<div id="outline-container-org92e788d" class="outline-4">
|
||||||
<h4 id="org9639fb5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="org92e788d"><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-org69bea85" class="outline-3">
|
<div id="outline-container-org6b5b7b9" class="outline-3">
|
||||||
<h3 id="org69bea85"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org6b5b7b9"><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-orgf18fcb1" class="outline-4">
|
<div id="outline-container-orgce7e85e" class="outline-4">
|
||||||
<h4 id="orgf18fcb1"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="orgce7e85e"><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-org2c42b6d" class="outline-4">
|
<div id="outline-container-orgf0e6340" class="outline-4">
|
||||||
<h4 id="org2c42b6d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="orgf0e6340"><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-orgadda659" class="outline-4">
|
<div id="outline-container-org5be53d8" class="outline-4">
|
||||||
<h4 id="orgadda659"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org5be53d8"><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-orgc8d22f5" class="outline-4">
|
<div id="outline-container-orgdd6c4df" class="outline-4">
|
||||||
<h4 id="orgc8d22f5"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="orgdd6c4df"><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> = 0;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0;
|
||||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a23a49" class="outline-4">
|
<div id="outline-container-org2429f3f" class="outline-4">
|
||||||
<h4 id="org0a23a49"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="org2429f3f"><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-org457cf77" class="outline-4">
|
<div id="outline-container-orgfb908f2" class="outline-4">
|
||||||
<h4 id="org457cf77"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="orgfb908f2"><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-org67426e5" class="outline-4">
|
<div id="outline-container-org7f6cf88" class="outline-4">
|
||||||
<h4 id="org67426e5"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org7f6cf88"><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-org376b9f6" class="outline-4">
|
<div id="outline-container-org0422f62" class="outline-4">
|
||||||
<h4 id="org376b9f6"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org0422f62"><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">{
|
||||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgced4d6c" class="outline-4">
|
<div id="outline-container-org14bb0d7" class="outline-4">
|
||||||
<h4 id="orgced4d6c"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="org14bb0d7"><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">{
|
||||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orged5660e" class="outline-4">
|
<div id="outline-container-orgdb451e0" class="outline-4">
|
||||||
<h4 id="orged5660e"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="orgdb451e0"><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">{
|
||||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac15f9d" class="outline-4">
|
<div id="outline-container-org9b1ae73" class="outline-4">
|
||||||
<h4 id="orgac15f9d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="org9b1ae73"><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">{
|
||||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga58a48c" class="outline-4">
|
<div id="outline-container-org6dffef4" class="outline-4">
|
||||||
<h4 id="orga58a48c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="org6dffef4"><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">{
|
||||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org545ee2f" class="outline-4">
|
<div id="outline-container-org3907260" class="outline-4">
|
||||||
<h4 id="org545ee2f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="org3907260"><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">{
|
||||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5c98429" class="outline-4">
|
<div id="outline-container-orgfc71034" class="outline-4">
|
||||||
<h4 id="org5c98429"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="orgfc71034"><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">{
|
||||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org50a2e50" class="outline-3">
|
<div id="outline-container-orgceefde2" class="outline-3">
|
||||||
<h3 id="org50a2e50"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="orgceefde2"><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.
|
||||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0590ed0" class="outline-4">
|
<div id="outline-container-orgd626b08" class="outline-4">
|
||||||
<h4 id="org0590ed0"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="orgd626b08"><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;
|
||||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0cfa6b4" class="outline-4">
|
<div id="outline-container-org7b6c3ef" class="outline-4">
|
||||||
<h4 id="org0cfa6b4"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="org7b6c3ef"><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">{
|
||||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9651206" class="outline-3">
|
<div id="outline-container-org2b2590f" class="outline-3">
|
||||||
<h3 id="org9651206"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org2b2590f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org780522a" class="outline-2">
|
<div id="outline-container-orgb95a533" class="outline-2">
|
||||||
<h2 id="org780522a"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="orgb95a533"><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>
|
||||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1faccfe" class="outline-2">
|
<div id="outline-container-orga4302ed" class="outline-2">
|
||||||
<h2 id="org1faccfe"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="orga4302ed"><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
|
||||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org035d151" class="outline-4">
|
<div id="outline-container-orgac8492a" class="outline-4">
|
||||||
<h4 id="org035d151"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="orgac8492a"><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>);
|
||||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8b29065" class="outline-4">
|
<div id="outline-container-orgf0fe26d" class="outline-4">
|
||||||
<h4 id="org8b29065"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="orgf0fe26d"><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>);
|
||||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org160d472" class="outline-4">
|
<div id="outline-container-orgb7cf393" class="outline-4">
|
||||||
<h4 id="org160d472"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="orgb7cf393"><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>);
|
||||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf64d918" class="outline-4">
|
<div id="outline-container-orgb3518ce" class="outline-4">
|
||||||
<h4 id="orgf64d918"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="orgb3518ce"><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>);
|
||||||
@ -1798,7 +1798,7 @@ 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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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>
|
||||||
<!-- 2024-01-29 Mon 11:01 -->
|
<!-- 2024-01-30 Tue 10:32 -->
|
||||||
<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="#org3984b28">1. Verificarlo probes</a>
|
<li><a href="#org0f5acd4">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3932818">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org1ea6b01">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#org4194fb4">1.2. Standard probe, without check</a></li>
|
<li><a href="#org4bf1b54">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#orgd9b66fc">1.3. Probe with absolute check</a></li>
|
<li><a href="#org295804f">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#orge4cd551">1.4. Probe with relative check</a></li>
|
<li><a href="#orgbe90085">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#orge86c56b">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#orge10a1d5">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="#org1482c03">2. Fortran wrappers</a></li>
|
<li><a href="#orgc6c924d">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</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-org3984b28" class="outline-2">
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<div id="outline-container-org0f5acd4" class="outline-2">
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||||||
<h2 id="org3984b28"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="org0f5acd4"><span class="section-number-2">1</span> Verificarlo probes</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>
|
<p>
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||||||
This file contains utility functions to enable the Verificarlo
|
This file contains utility functions to enable the Verificarlo
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||||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
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||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3932818" class="outline-3">
|
<div id="outline-container-org1ea6b01" class="outline-3">
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||||||
<h3 id="org3932818"><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="org1ea6b01"><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-org4194fb4" class="outline-3">
|
<div id="outline-container-org4bf1b54" class="outline-3">
|
||||||
<h3 id="org4194fb4"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org4bf1b54"><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-orgd9b66fc" class="outline-3">
|
<div id="outline-container-org295804f" class="outline-3">
|
||||||
<h3 id="orgd9b66fc"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org295804f"><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-orge4cd551" class="outline-3">
|
<div id="outline-container-orgbe90085" class="outline-3">
|
||||||
<h3 id="orge4cd551"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="orgbe90085"><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-orge86c56b" class="outline-3">
|
<div id="outline-container-orge10a1d5" class="outline-3">
|
||||||
<h3 id="orge86c56b"><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="orge10a1d5"><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-org1482c03" class="outline-2">
|
<div id="outline-container-orgc6c924d" class="outline-2">
|
||||||
<h2 id="org1482c03"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="orgc6c924d"><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: 2024-01-29 Mon 11:01</p>
|
<p class="date">Created: 2024-01-30 Tue 10:32</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