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<head>
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<!-- 2023-11-30 Thu 00:23 -->
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<!-- 2023-11-30 Thu 11:57 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-11-30 Thu 00:23</p>
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<p class="date">Created: 2023-11-30 Thu 11:57</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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qmckl.html
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qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2023-11-30 Thu 00:23 -->
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<!-- 2023-11-30 Thu 11:57 -->
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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="#org12ef443">1. Installing QMCkl</a>
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<li><a href="#org0096fa7">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org4503a7b">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#orgff14be5">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org3ea36a2">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#orgd5fb3ad">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="#orgc1dd649">2. Using QMCkl</a></li>
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<li><a href="#org7215d0d">2. Using QMCkl</a></li>
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<li><a href="#org6a38334">3. Developing in QMCkl</a>
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<li><a href="#org64823dd">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgb3226ad">3.1. Literate programming</a></li>
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<li><a href="#orga8dd435">3.1. Literate programming</a></li>
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<li><a href="#orgace3259">3.2. Source code editing</a></li>
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<li><a href="#org33e82fb">3.2. Source code editing</a></li>
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<li><a href="#orgadc6b8c">3.3. Choice of the programming language</a></li>
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<li><a href="#org08580ec">3.3. Choice of the programming language</a></li>
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<li><a href="#org936dad2">3.4. Coding rules</a></li>
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<li><a href="#orge973d1e">3.4. Coding rules</a></li>
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<li><a href="#orge854d70">3.5. Design of the library</a></li>
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<li><a href="#org68dba8a">3.5. Design of the library</a></li>
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<li><a href="#org51f5ef5">3.6. Naming conventions</a></li>
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<li><a href="#org6f4988e">3.6. Naming conventions</a></li>
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<li><a href="#orge4b08db">3.7. Application programming interface</a></li>
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<li><a href="#org9697d1e">3.7. Application programming interface</a></li>
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<li><a href="#org68e7087">3.8. Global state</a></li>
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<li><a href="#org8ee2a35">3.8. Global state</a></li>
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<li><a href="#org7aba2f9">3.9. Headers</a></li>
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<li><a href="#org15d128c">3.9. Headers</a></li>
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<li><a href="#orgb8eb9cb">3.10. Low-level functions</a></li>
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<li><a href="#org83bb9ce">3.10. Low-level functions</a></li>
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<li><a href="#orgda813ca">3.11. High-level functions</a></li>
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<li><a href="#org05110f9">3.11. High-level functions</a></li>
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<li><a href="#org8014b76">3.12. Numerical precision</a></li>
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<li><a href="#org30f585d">3.12. Numerical precision</a></li>
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<li><a href="#org2134af4">3.13. Algorithms</a></li>
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<li><a href="#orge815be8">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-org12ef443" class="outline-2">
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<div id="outline-container-org0096fa7" class="outline-2">
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<h2 id="org12ef443"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="org0096fa7"><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-org4503a7b" class="outline-3">
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<div id="outline-container-orgff14be5" class="outline-3">
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<h3 id="org4503a7b"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="orgff14be5"><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-org3ea36a2" class="outline-3">
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<div id="outline-container-orgd5fb3ad" class="outline-3">
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<h3 id="org3ea36a2"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="orgd5fb3ad"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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<div class="outline-text-3" id="text-1-2">
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<p>
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<p>
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To compile from the source repository, additional dependencies are
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgc1dd649" class="outline-2">
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<div id="outline-container-org7215d0d" class="outline-2">
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<h2 id="orgc1dd649"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="org7215d0d"><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-org6a38334" class="outline-2">
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<div id="outline-container-org64823dd" class="outline-2">
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<h2 id="org6a38334"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="org64823dd"><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-orgb3226ad" class="outline-3">
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<div id="outline-container-orga8dd435" class="outline-3">
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<h3 id="orgb3226ad"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="orga8dd435"><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-orgace3259" class="outline-3">
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<div id="outline-container-org33e82fb" class="outline-3">
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<h3 id="orgace3259"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="org33e82fb"><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-orgadc6b8c" class="outline-3">
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<div id="outline-container-org08580ec" class="outline-3">
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<h3 id="orgadc6b8c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="org08580ec"><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-org936dad2" class="outline-3">
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<div id="outline-container-orge973d1e" class="outline-3">
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<h3 id="org936dad2"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="orge973d1e"><span class="section-number-3">3.4</span> Coding rules</h3>
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<div class="outline-text-3" id="text-3-4">
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<div class="outline-text-3" id="text-3-4">
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<p>
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<p>
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The authors should follow the recommendations of the C99
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The authors should follow the recommendations of the C99
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@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orge854d70" class="outline-3">
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<div id="outline-container-org68dba8a" class="outline-3">
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<h3 id="orge854d70"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="org68dba8a"><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-org51f5ef5" class="outline-3">
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<div id="outline-container-org6f4988e" class="outline-3">
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<h3 id="org51f5ef5"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="org6f4988e"><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-orge4b08db" class="outline-3">
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<div id="outline-container-org9697d1e" class="outline-3">
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<h3 id="orge4b08db"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="org9697d1e"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||||
<div class="outline-text-3" id="text-3-7">
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<div class="outline-text-3" id="text-3-7">
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<p>
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<p>
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In the C language, the number of bits used by the integer types can change
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In the C language, the number of bits used by the integer types can change
|
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org68e7087" class="outline-3">
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<div id="outline-container-org8ee2a35" class="outline-3">
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<h3 id="org68e7087"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="org8ee2a35"><span class="section-number-3">3.8</span> Global state</h3>
|
||||||
<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>
|
||||||
Global variables should be avoided in the library, because it is
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Global variables should be avoided in the library, because it is
|
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possible that one single program needs to use multiple instances
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possible that one single program needs to use multiple instances
|
||||||
of the library. To solve this problem we propose to use a pointer
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of the library. To solve this problem we propose to use a pointer
|
||||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
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="org65e30de">=context=</a> contains the global
|
<code>qmckl_context_create</code> function. The <a id="org9980334">=context=</a> contains the global
|
||||||
state of the library, and is used as the first argument of many
|
state of the library, and is used as the first argument of many
|
||||||
QMCkl functions.
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QMCkl functions.
|
||||||
</p>
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</p>
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||||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org7aba2f9" class="outline-3">
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<div id="outline-container-org15d128c" class="outline-3">
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<h3 id="org7aba2f9"><span class="section-number-3">3.9</span> Headers</h3>
|
<h3 id="org15d128c"><span class="section-number-3">3.9</span> Headers</h3>
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||||||
<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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||||||
<p>
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<p>
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||||||
A single <code>qmckl.h</code> header to be distributed by the library
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A single <code>qmckl.h</code> header to be distributed by the library
|
||||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-orgb8eb9cb" class="outline-3">
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<div id="outline-container-org83bb9ce" class="outline-3">
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<h3 id="orgb8eb9cb"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="org83bb9ce"><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>
|
<p>
|
||||||
Low-level functions are very simple functions which are leaves of
|
Low-level functions are very simple functions which are leaves of
|
||||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
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|||||||
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<p>
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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="#org65e30de"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#org9980334"><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-orgda813ca" class="outline-3">
|
<div id="outline-container-org05110f9" class="outline-3">
|
||||||
<h3 id="orgda813ca"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="org05110f9"><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-org8014b76" class="outline-3">
|
<div id="outline-container-org30f585d" class="outline-3">
|
||||||
<h3 id="org8014b76"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org30f585d"><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="#org65e30de"><code>context</code></a> variable.
|
specified in the <a href="#org9980334"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2134af4" class="outline-3">
|
<div id="outline-container-orge815be8" class="outline-3">
|
||||||
<h3 id="org2134af4"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="orge815be8"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||||
<div class="outline-text-3" id="text-3-13">
|
<div class="outline-text-3" id="text-3-13">
|
||||||
<p>
|
<p>
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</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>
|
||||||
|
|||||||
402
qmckl_ao.html
402
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Atomic Orbitals</title>
|
<title>Atomic Orbitals</title>
|
||||||
@ -346,61 +346,62 @@ 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="#org7fb8764">1. Introduction</a></li>
|
<li><a href="#org1760685">1. Introduction</a></li>
|
||||||
<li><a href="#orgf12d32e">2. Context</a>
|
<li><a href="#org4cab87a">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7384f04">2.1. Constant data</a>
|
<li><a href="#org3c256e5">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5d89f46">2.1.1. Initialization functions</a>
|
<li><a href="#org78ae725">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a5e179">2.1.1.1. C interface</a></li>
|
<li><a href="#org9e4e197">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#orgd66794e">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org63cc178">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org00a4be1">2.1.2. Access functions</a>
|
<li><a href="#orgcc8c9c4">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4e8bb93">2.1.2.1. C interface</a></li>
|
<li><a href="#org2c1d16a">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#orgbcd83b4">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#org1afc3ca">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8c2d649">2.2. Computed data</a>
|
<li><a href="#org7065eef">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga6765f6">2.2.1. After initialization</a></li>
|
<li><a href="#org997d4e6">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#orga22e492">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#orga147499">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#org4fedd08">2.2.3. Access functions</a></li>
|
<li><a href="#orge6174dc">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org028b5d5">3. Radial part</a>
|
<li><a href="#orgde6c9e2">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge4ba1b9">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#org0eaa228">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org671265a">3.2. Computation of primitives</a></li>
|
<li><a href="#org188ece1">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org9becf1a">3.3. Computation of shells</a></li>
|
<li><a href="#org7439f9d">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf6bb8b3">4. Polynomial part</a>
|
<li><a href="#org69dce9b">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbe25c20">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#orgc52febc">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#org3fa2469">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#orge216ff1">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1d246e7">5. Combining radial and polynomial parts</a>
|
<li><a href="#orgd5588d0">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0cde893">5.1. Values only</a>
|
<li><a href="#orgf6d093a">5.1. Determination of nucleus ranges</a></li>
|
||||||
|
<li><a href="#orge848b45">5.2. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4313cc3">5.1.1. Unoptimized version</a></li>
|
<li><a href="#orgcedb4fa">5.2.1. Unoptimized version</a></li>
|
||||||
<li><a href="#org62a131a">5.1.2. HPC version</a></li>
|
<li><a href="#org4778c4e">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#org73c8564">5.1.3. Interfaces</a></li>
|
<li><a href="#org4f8ae9f">5.2.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfe29ff3">5.2. Value, gradients, Laplacian</a>
|
<li><a href="#org5bc2fc5">5.3. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4d3fb9f">5.2.1. Reference version</a></li>
|
<li><a href="#org628de59">5.3.1. Reference version</a></li>
|
||||||
<li><a href="#orgbb7e24a">5.2.2. HPC version</a></li>
|
<li><a href="#org03beb3f">5.3.2. HPC version</a></li>
|
||||||
<li><a href="#org5b76991">5.2.3. Interfaces</a></li>
|
<li><a href="#org9f4e541">5.3.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -409,8 +410,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7fb8764" class="outline-2">
|
<div id="outline-container-org1760685" class="outline-2">
|
||||||
<h2 id="org7fb8764"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org1760685"><span class="section-number-2">1</span> Introduction</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||||
@ -463,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf12d32e" class="outline-2">
|
<div id="outline-container-org4cab87a" class="outline-2">
|
||||||
<h2 id="orgf12d32e"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="org4cab87a"><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-org7384f04" class="outline-3">
|
<div id="outline-container-org3c256e5" class="outline-3">
|
||||||
<h3 id="org7384f04"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org3c256e5"><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="org87a3992" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb809504" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -640,7 +641,7 @@ The following data is computed when the basis is finalized:
|
|||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>nucleus_range</code></td>
|
<td class="org-left"><code>nucleus_range</code></td>
|
||||||
<td class="org-left"><code>double[nucl_num]</code></td>
|
<td class="org-left"><code>double[nucl_num]</code></td>
|
||||||
<td class="org-left">Distance beyond which all AOs are zero</td>
|
<td class="org-left">Used to compute the distance beyond which all Gaussian AOs are zero, depending on the precision</td>
|
||||||
</tr>
|
</tr>
|
||||||
</tbody>
|
</tbody>
|
||||||
</table>
|
</table>
|
||||||
@ -709,7 +710,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org87de4ea"><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="org2961f37"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||||
|
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -746,7 +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="orgbbe80df"><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="orgf96ed51"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||||
|
|
||||||
@ -784,17 +785,17 @@ For array variables, use the rule:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5d89f46" class="outline-4">
|
<div id="outline-container-org78ae725" class="outline-4">
|
||||||
<h4 id="org5d89f46"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="org78ae725"><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="#orgf12d32e">2</a>.
|
equal of larger than the value given in the table of section <a href="#org4cab87a">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a5e179" class="outline-5">
|
<div id="outline-container-org9e4e197" class="outline-5">
|
||||||
<h5 id="org0a5e179"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="org9e4e197"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-1">
|
<div class="outline-text-5" id="text-2-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -918,8 +919,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd66794e" class="outline-5">
|
<div id="outline-container-org63cc178" class="outline-5">
|
||||||
<h5 id="orgd66794e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org63cc178"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-2">
|
<div class="outline-text-5" id="text-2-1-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1102,17 +1103,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org00a4be1" class="outline-4">
|
<div id="outline-container-orgcc8c9c4" class="outline-4">
|
||||||
<h4 id="org00a4be1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="orgcc8c9c4"><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="#orgf12d32e">2</a>.
|
equal of larger than the value given in the table of section <a href="#org4cab87a">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4e8bb93" class="outline-5">
|
<div id="outline-container-org2c1d16a" class="outline-5">
|
||||||
<h5 id="org4e8bb93"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="org2c1d16a"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-1">
|
<div class="outline-text-5" id="text-2-1-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1234,8 +1235,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbcd83b4" class="outline-5">
|
<div id="outline-container-org1afc3ca" class="outline-5">
|
||||||
<h5 id="orgbcd83b4"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="org1afc3ca"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-2">
|
<div class="outline-text-5" id="text-2-1-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1419,8 +1420,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8c2d649" class="outline-3">
|
<div id="outline-container-org7065eef" class="outline-3">
|
||||||
<h3 id="org8c2d649"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org7065eef"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following data is computed as described in the next sections:
|
The following data is computed as described in the next sections:
|
||||||
@ -1495,8 +1496,8 @@ The following data is computed as described in the next sections:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga6765f6" class="outline-4">
|
<div id="outline-container-org997d4e6" class="outline-4">
|
||||||
<h4 id="orga6765f6"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org997d4e6"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<p>
|
<p>
|
||||||
When the basis set is completely entered, extra data structures may be
|
When the basis set is completely entered, extra data structures may be
|
||||||
@ -1510,8 +1511,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga22e492" class="outline-4">
|
<div id="outline-container-orga147499" class="outline-4">
|
||||||
<h4 id="orga22e492"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="orga147499"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<p>
|
<p>
|
||||||
For faster access, we provide extra arrays for the shell information as:
|
For faster access, we provide extra arrays for the shell information as:
|
||||||
@ -1541,8 +1542,8 @@ which is a matrix-vector product.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4fedd08" class="outline-4">
|
<div id="outline-container-orge6174dc" class="outline-4">
|
||||||
<h4 id="org4fedd08"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="orge6174dc"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1555,7 +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="#org671265a">3.2</a>.
|
See section <a href="#org188ece1">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1568,7 +1569,7 @@ See section <a href="#org671265a">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="#org9becf1a">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#org7439f9d">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1582,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org9becf1a">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="#org1d246e7">5</a>.
|
See section <a href="#orgd5588d0">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1607,7 +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="#org1d246e7">5</a>.
|
the current coordinates. See section <a href="#orgd5588d0">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1626,12 +1627,12 @@ Uses the given array to compute the value.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org028b5d5" class="outline-2">
|
<div id="outline-container-orgde6c9e2" class="outline-2">
|
||||||
<h2 id="org028b5d5"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="orgde6c9e2"><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-orge4ba1b9" class="outline-3">
|
<div id="outline-container-org0eaa228" class="outline-3">
|
||||||
<h3 id="orge4ba1b9"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="org0eaa228"><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
|
||||||
@ -1805,10 +1806,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org671265a" class="outline-3">
|
<div id="outline-container-org188ece1" class="outline-3">
|
||||||
<h3 id="org671265a"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org188ece1"><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="org2dc9c84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc29f3d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1970,10 +1971,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9becf1a" class="outline-3">
|
<div id="outline-container-org7439f9d" class="outline-3">
|
||||||
<h3 id="org9becf1a"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="org7439f9d"><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="orga57c123" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7ebe926" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2159,7 +2160,6 @@ Requirements:
|
|||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
! <span style="color: #b22222;">Don't compute exponentials when the result will be almost zero.</span>
|
! <span style="color: #b22222;">Don't compute exponentials when the result will be almost zero.</span>
|
||||||
! <span style="color: #b22222;">TODO : Use numerical precision here</span>
|
|
||||||
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
cutoff = -dlog(qmckl_get_numprec_epsilon(context))
|
||||||
|
|
||||||
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
<span style="color: #a020f0;">do</span> ipoint = 1, point_num
|
||||||
@ -2230,8 +2230,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf6bb8b3" class="outline-2">
|
<div id="outline-container-org69dce9b" class="outline-2">
|
||||||
<h2 id="orgf6bb8b3"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="org69dce9b"><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
|
||||||
@ -2251,8 +2251,8 @@ 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-orgbe25c20" class="outline-3">
|
<div id="outline-container-orgc52febc" class="outline-3">
|
||||||
<h3 id="orgbe25c20"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="orgc52febc"><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>
|
||||||
@ -2264,7 +2264,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org3463f7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8c9879f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2407,8 +2407,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3fa2469" class="outline-3">
|
<div id="outline-container-orge216ff1" class="outline-3">
|
||||||
<h3 id="org3fa2469"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="orge216ff1"><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 \(\mathbf{R}_i\)
|
||||||
@ -2453,7 +2453,7 @@ 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="orga8d74eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc6243a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3248,18 +3248,186 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d246e7" class="outline-2">
|
<div id="outline-container-orgd5588d0" class="outline-2">
|
||||||
<h2 id="org1d246e7"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="orgd5588d0"><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-org0cde893" class="outline-3">
|
<div id="outline-container-orgf6d093a" class="outline-3">
|
||||||
<h3 id="org0cde893"><span class="section-number-3">5.1</span> Values only</h3>
|
<h3 id="orgf6d093a"><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>
|
||||||
|
The range of a nucleus is defined as the distance beyond which all
|
||||||
|
the AOs are zero, up to a given precision. For all possible numbers
|
||||||
|
of bits of precision (1-53), a range is given.
|
||||||
|
</p>
|
||||||
|
|
||||||
|
<div class="org-src-container">
|
||||||
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_nucleus_range_gaussian</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;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">nucleus_max_ang_mom</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_index</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_num</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_factor</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_expo</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient_normalized</span>,
|
||||||
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">nucleus_range</span>);
|
||||||
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4313cc3" class="outline-4">
|
|
||||||
<h4 id="org4313cc3"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
<div class="org-src-container">
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_nucleus_range_gaussian</span>(context, <span style="color: #a020f0;">&</span>
|
||||||
<table id="orgca0a6ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
ao_num, shell_num, prim_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||||
|
nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
||||||
|
nucleus_max_ang_mom, shell_prim_index, shell_prim_num, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
||||||
|
ao_factor, expo, coef_normalized, nucleus_range) <span style="color: #a020f0;">&</span>
|
||||||
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl, qmckl_get_numprec_epsilon
|
||||||
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> nucl_num</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_max_ang_mom(nucl_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_index(shell_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_num(shell_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(prim_num)</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> nucleus_range(nucl_num,53)</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
||||||
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly, iprim, iprim_start, iprim_end</span>
|
||||||
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> l, il, k, iprecision</span>
|
||||||
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ipoint, inucl, ishell</span>
|
||||||
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
||||||
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
||||||
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> shell_vgl(3)</span>
|
||||||
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2, ar2, two_a</span>
|
||||||
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> vmax, cutoff, v</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:), ao_vgl(:,:)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">allocate</span>(poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
|
||||||
|
|
||||||
|
! <span style="color: #b22222;">Pre-computed data</span>
|
||||||
|
<span style="color: #a020f0;">do</span> l=0,20
|
||||||
|
lstart(l) = l*(l+1)*(l+2)/6 +1
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
|
k=1
|
||||||
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||||
|
ishell_start = nucleus_index(inucl) + 1
|
||||||
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
||||||
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
||||||
|
l = shell_ang_mom(ishell)
|
||||||
|
ao_index(ishell) = k
|
||||||
|
k = k + lstart(l+1) - lstart(l)
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
|
n_coord(1) = 0.d0
|
||||||
|
n_coord(2) = 0.d0
|
||||||
|
n_coord(3) = 0.d0
|
||||||
|
e_coord(2) = 0.d0
|
||||||
|
e_coord(3) = 0.d0
|
||||||
|
|
||||||
|
nucleus_range = 50.d0
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||||
|
|
||||||
|
x = 50.d0
|
||||||
|
<span style="color: #a020f0;">do</span> iprecision = 53,2,-1
|
||||||
|
|
||||||
|
cutoff = 1.d0 / ( 2.d0** (iprecision-2) )
|
||||||
|
|
||||||
|
vmax = 0.d0
|
||||||
|
<span style="color: #a020f0;">do while</span> ( (vmax < cutoff) <span style="color: #a020f0;">.and.</span> (x > 0.d0) )
|
||||||
|
x = x - .1d0
|
||||||
|
vmax = 0.d0
|
||||||
|
e_coord(1) = x
|
||||||
|
r2 = x*x
|
||||||
|
|
||||||
|
! <span style="color: #b22222;">Compute polynomials</span>
|
||||||
|
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
||||||
|
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
||||||
|
poly_vgl, 5_8)
|
||||||
|
|
||||||
|
! <span style="color: #b22222;">Loop over shells</span>
|
||||||
|
ishell_start = nucleus_index(inucl) + 1
|
||||||
|
ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
|
||||||
|
<span style="color: #a020f0;">do</span> ishell = ishell_start, ishell_end
|
||||||
|
shell_vgl(1) = 0.d0
|
||||||
|
shell_vgl(2) = 0.d0
|
||||||
|
shell_vgl(3) = 0.d0
|
||||||
|
|
||||||
|
iprim_start = shell_prim_index(ishell) + 1
|
||||||
|
iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell)
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">do</span> iprim = iprim_start, iprim_end
|
||||||
|
|
||||||
|
ar2 = expo(iprim)*r2
|
||||||
|
|
||||||
|
v = coef_normalized(iprim) * dexp(-ar2)
|
||||||
|
two_a = -2.d0 * expo(iprim) * v
|
||||||
|
|
||||||
|
shell_vgl(1) = shell_vgl(1) + v
|
||||||
|
shell_vgl(2) = shell_vgl(2) + two_a * x
|
||||||
|
shell_vgl(3) = shell_vgl(3) + two_a * (3.d0 - 2.d0*ar2)
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
|
k = ao_index(ishell)
|
||||||
|
l = shell_ang_mom(ishell)
|
||||||
|
<span style="color: #a020f0;">do</span> il = lstart(l), lstart(l+1)-1
|
||||||
|
vmax = <span style="color: #a020f0;">max</span>(vmax, poly_vgl(1,il) * shell_vgl(1) * ao_factor(k))
|
||||||
|
vmax = <span style="color: #a020f0;">max</span>(vmax, ( poly_vgl(2,il) * shell_vgl(1) + poly_vgl(1,il) * shell_vgl(2) ) * ao_factor(k))
|
||||||
|
vmax = <span style="color: #a020f0;">max</span>(vmax, ( poly_vgl(5,il) * shell_vgl(3) + poly_vgl(1,il) * shell_vgl(3) + <span style="color: #a020f0;">&</span>
|
||||||
|
2.d0 * (poly_vgl(2,il) * shell_vgl(2) ) ) * ao_factor(k) )
|
||||||
|
|
||||||
|
k = k+1
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
nucleus_range(inucl,iprecision) = x
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
||||||
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_nucleus_range_gaussian</span>
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div id="outline-container-orge848b45" class="outline-3">
|
||||||
|
<h3 id="orge848b45"><span class="section-number-3">5.2</span> Values only</h3>
|
||||||
|
<div class="outline-text-3" id="text-5-2">
|
||||||
|
</div>
|
||||||
|
<div id="outline-container-orgcedb4fa" class="outline-4">
|
||||||
|
<h4 id="orgcedb4fa"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||||
|
<div class="outline-text-4" id="text-5-2-1">
|
||||||
|
<table id="org61114db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3499,10 +3667,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org62a131a" class="outline-4">
|
<div id="outline-container-org4778c4e" class="outline-4">
|
||||||
<h4 id="org62a131a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
<h4 id="org4778c4e"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-2-2">
|
||||||
<table id="orgd077676" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd7e5ccc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3660,9 +3828,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org73c8564" class="outline-4">
|
<div id="outline-container-org4f8ae9f" class="outline-4">
|
||||||
<h4 id="org73c8564"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
<h4 id="org4f8ae9f"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<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> (
|
||||||
<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>,
|
||||||
@ -3710,14 +3878,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfe29ff3" class="outline-3">
|
<div id="outline-container-org5bc2fc5" class="outline-3">
|
||||||
<h3 id="orgfe29ff3"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
<h3 id="org5bc2fc5"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-5-2">
|
<div class="outline-text-3" id="text-5-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4d3fb9f" class="outline-4">
|
<div id="outline-container-org628de59" class="outline-4">
|
||||||
<h4 id="org4d3fb9f"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
<h4 id="org628de59"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-1">
|
<div class="outline-text-4" id="text-5-3-1">
|
||||||
<table id="orge6a2398" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org24ee806" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3985,10 +4153,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbb7e24a" class="outline-4">
|
<div id="outline-container-org03beb3f" class="outline-4">
|
||||||
<h4 id="orgbb7e24a"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="org03beb3f"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-2">
|
<div class="outline-text-4" id="text-5-3-2">
|
||||||
<table id="org54f484d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0e26b8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4125,14 +4293,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<td class="org-left"><code>ao_expo</code></td>
|
<td class="org-left"><code>ao_expo</code></td>
|
||||||
<td class="org-left"><code>double[prim_num]</code></td>
|
<td class="org-left"><code>double[prim_num]</code></td>
|
||||||
<td class="org-left">in</td>
|
<td class="org-left">in</td>
|
||||||
<td class="org-left">Value, gradients and Laplacian of the shells</td>
|
<td class="org-left">Exponents of the primitives</td>
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>coef_normalized</code></td>
|
<td class="org-left"><code>coef_normalized</code></td>
|
||||||
<td class="org-left"><code>double[prim_num]</code></td>
|
<td class="org-left"><code>double[prim_num]</code></td>
|
||||||
<td class="org-left">in</td>
|
<td class="org-left">in</td>
|
||||||
<td class="org-left">Value, gradients and Laplacian of the shells</td>
|
<td class="org-left">Normalized coefficients of the primitives</td>
|
||||||
</tr>
|
</tr>
|
||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
@ -4147,9 +4315,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org5b76991" class="outline-4">
|
<div id="outline-container-org9f4e541" class="outline-4">
|
||||||
<h4 id="org5b76991"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="org9f4e541"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-3">
|
<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> (
|
||||||
<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>,
|
||||||
@ -4200,7 +4368,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#orgc6b9f2f">-</a></li>
|
<li><a href="#org9dbd330">-</a></li>
|
||||||
<li><a href="#orgf17630b">1. Data types</a>
|
<li><a href="#org989a9f6">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd4d259d">1.1. Vector</a></li>
|
<li><a href="#orgcb6de68">1.1. Vector</a></li>
|
||||||
<li><a href="#org2c9fc67">1.2. Matrix</a></li>
|
<li><a href="#org43e9943">1.2. Matrix</a></li>
|
||||||
<li><a href="#org63f5dbf">1.3. Tensor</a></li>
|
<li><a href="#org018c212">1.3. Tensor</a></li>
|
||||||
<li><a href="#org4cbba96">1.4. Reshaping</a>
|
<li><a href="#org7d3b4d4">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org250a7a0">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#org6434e2b">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#org29204c2">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#orgada7be4">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org4d0867a">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#orgee579e1">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#org3a6aa25">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#orgac644f6">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#org4e1189b">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#org953ea18">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#orgc4b738a">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#org26027e2">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org70c9c4b">1.5. Access macros</a></li>
|
<li><a href="#orgb39ed5b">1.5. Access macros</a></li>
|
||||||
<li><a href="#org85c5166">1.6. Set all elements</a>
|
<li><a href="#org05ccb0e">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf213f1d">1.6.1. Vector</a></li>
|
<li><a href="#orgbffce72">1.6.1. Vector</a></li>
|
||||||
<li><a href="#orgeae6e2b">1.6.2. Matrix</a></li>
|
<li><a href="#orgb248ebe">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#org9799291">1.6.3. Tensor</a></li>
|
<li><a href="#orgb27074c">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb506b77">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#orgb250189">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#orga3a7039">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#org8f923e4">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3c0b8e2">2. Matrix operations</a>
|
<li><a href="#org87c790e">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org308b0e0">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#orgb2e49b7">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#org3b8f939">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#orgc04d613">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#org92b4758">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org85888c2">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#orgf16c97c">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org2f7d942">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#org3653c85">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#org79ff38c">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4de53f9">2.5.1. C interface</a></li>
|
<li><a href="#org60c0baa">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2a9ee3a">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#org6407dab">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org92ad96c">3. Utilities</a></li>
|
<li><a href="#org7dd9521">3. Utilities</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc6b9f2f" class="outline-2">
|
<div id="outline-container-org9dbd330" class="outline-2">
|
||||||
<h2 id="orgc6b9f2f">-</h2>
|
<h2 id="org9dbd330">-</h2>
|
||||||
<div class="outline-text-2" id="text-orgc6b9f2f">
|
<div class="outline-text-2" id="text-org9dbd330">
|
||||||
<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-orgf17630b" class="outline-2">
|
<div id="outline-container-org989a9f6" class="outline-2">
|
||||||
<h2 id="orgf17630b"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="org989a9f6"><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-orgd4d259d" class="outline-3">
|
<div id="outline-container-orgcb6de68" class="outline-3">
|
||||||
<h3 id="orgd4d259d"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="orgcb6de68"><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-org2c9fc67" class="outline-3">
|
<div id="outline-container-org43e9943" class="outline-3">
|
||||||
<h3 id="org2c9fc67"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org43e9943"><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-org63f5dbf" class="outline-3">
|
<div id="outline-container-org018c212" class="outline-3">
|
||||||
<h3 id="org63f5dbf"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="org018c212"><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-org4cbba96" class="outline-3">
|
<div id="outline-container-org7d3b4d4" class="outline-3">
|
||||||
<h3 id="org4cbba96"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="org7d3b4d4"><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-org250a7a0" class="outline-4">
|
<div id="outline-container-org6434e2b" class="outline-4">
|
||||||
<h4 id="org250a7a0"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="org6434e2b"><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-org29204c2" class="outline-4">
|
<div id="outline-container-orgada7be4" class="outline-4">
|
||||||
<h4 id="org29204c2"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="orgada7be4"><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-org4d0867a" class="outline-4">
|
<div id="outline-container-orgee579e1" class="outline-4">
|
||||||
<h4 id="org4d0867a"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="orgee579e1"><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-org3a6aa25" class="outline-4">
|
<div id="outline-container-orgac644f6" class="outline-4">
|
||||||
<h4 id="org3a6aa25"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="orgac644f6"><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-org4e1189b" class="outline-4">
|
<div id="outline-container-org953ea18" class="outline-4">
|
||||||
<h4 id="org4e1189b"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="org953ea18"><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-orgc4b738a" class="outline-4">
|
<div id="outline-container-org26027e2" class="outline-4">
|
||||||
<h4 id="orgc4b738a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="org26027e2"><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-org70c9c4b" class="outline-3">
|
<div id="outline-container-orgb39ed5b" class="outline-3">
|
||||||
<h3 id="org70c9c4b"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="orgb39ed5b"><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-org85c5166" class="outline-3">
|
<div id="outline-container-org05ccb0e" class="outline-3">
|
||||||
<h3 id="org85c5166"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="org05ccb0e"><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-orgf213f1d" class="outline-4">
|
<div id="outline-container-orgbffce72" class="outline-4">
|
||||||
<h4 id="orgf213f1d"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="orgbffce72"><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-orgeae6e2b" class="outline-4">
|
<div id="outline-container-orgb248ebe" class="outline-4">
|
||||||
<h4 id="orgeae6e2b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="orgb248ebe"><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-org9799291" class="outline-4">
|
<div id="outline-container-orgb27074c" class="outline-4">
|
||||||
<h4 id="org9799291"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="orgb27074c"><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-orgb506b77" class="outline-3">
|
<div id="outline-container-orgb250189" class="outline-3">
|
||||||
<h3 id="orgb506b77"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="orgb250189"><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-orga3a7039" class="outline-3">
|
<div id="outline-container-org8f923e4" class="outline-3">
|
||||||
<h3 id="orga3a7039"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="org8f923e4"><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-org3c0b8e2" class="outline-2">
|
<div id="outline-container-org87c790e" class="outline-2">
|
||||||
<h2 id="org3c0b8e2"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org87c790e"><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-org308b0e0" class="outline-3">
|
<div id="outline-container-orgb2e49b7" class="outline-3">
|
||||||
<h3 id="org308b0e0"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="orgb2e49b7"><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="org6beb2e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbb71b8b" 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-org3b8f939" class="outline-3">
|
<div id="outline-container-orgc04d613" class="outline-3">
|
||||||
<h3 id="org3b8f939"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="orgc04d613"><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="orgd10dbf6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2925d6d" 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-org92b4758" class="outline-3">
|
<div id="outline-container-org85888c2" class="outline-3">
|
||||||
<h3 id="org92b4758"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org85888c2"><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="org003bf41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org816f85a" 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-orgf16c97c" class="outline-3">
|
<div id="outline-container-org2f7d942" class="outline-3">
|
||||||
<h3 id="orgf16c97c"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org2f7d942"><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="org461331b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6c6ea79" 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-org3653c85" class="outline-3">
|
<div id="outline-container-org79ff38c" class="outline-3">
|
||||||
<h3 id="org3653c85"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="org79ff38c"><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="orgfc5e097" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9df1e29" 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-org4de53f9" class="outline-4">
|
<div id="outline-container-org60c0baa" class="outline-4">
|
||||||
<h4 id="org4de53f9"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="org60c0baa"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a9ee3a" class="outline-3">
|
<div id="outline-container-org6407dab" class="outline-3">
|
||||||
<h3 id="org2a9ee3a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org6407dab"><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-org92ad96c" class="outline-2">
|
<div id="outline-container-org7dd9521" class="outline-2">
|
||||||
<h2 id="org92ad96c"><span class="section-number-2">3</span> Utilities</h2>
|
<h2 id="org7dd9521"><span class="section-number-2">3</span> Utilities</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Trick to make MKL efficient on AMD
|
Trick to make MKL efficient on AMD
|
||||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#orga5d7d2d">1. Context handling</a>
|
<li><a href="#orgfba408b">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7e835a5">1.1. Data structure</a></li>
|
<li><a href="#org52696b8">1.1. Data structure</a></li>
|
||||||
<li><a href="#org322b81c">1.2. Creation</a></li>
|
<li><a href="#orgcc0193f">1.2. Creation</a></li>
|
||||||
<li><a href="#org114f510">1.3. Locking</a></li>
|
<li><a href="#orgd2b0f9a">1.3. Locking</a></li>
|
||||||
<li><a href="#org3bdea1b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#orge1bfea5">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#orgc6387ce">1.5. Destroy</a></li>
|
<li><a href="#orge9a696d">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga5d7d2d" class="outline-2">
|
<div id="outline-container-orgfba408b" class="outline-2">
|
||||||
<h2 id="orga5d7d2d"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="orgfba408b"><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="orgd8b93ef"><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="orgf001437"><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-org7e835a5" class="outline-3">
|
<div id="outline-container-org52696b8" class="outline-3">
|
||||||
<h3 id="org7e835a5"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org52696b8"><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="#org322b81c"><code>qmckl_context_create</code></a> <a href="#orgc6387ce"><code>qmckl_context_destroy</code></a> and <a href="#org3bdea1b"><code>qmckl_context_copy</code></a>
|
<a href="#orgcc0193f"><code>qmckl_context_create</code></a> <a href="#orge9a696d"><code>qmckl_context_destroy</code></a> and <a href="#orge1bfea5"><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-org322b81c" class="outline-3">
|
<div id="outline-container-orgcc0193f" class="outline-3">
|
||||||
<h3 id="org322b81c"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgcc0193f"><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-org114f510" class="outline-3">
|
<div id="outline-container-orgd2b0f9a" class="outline-3">
|
||||||
<h3 id="org114f510"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="orgd2b0f9a"><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-org3bdea1b" class="outline-3">
|
<div id="outline-container-orge1bfea5" class="outline-3">
|
||||||
<h3 id="org3bdea1b"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="orge1bfea5"><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-orgc6387ce" class="outline-3">
|
<div id="outline-container-orge9a696d" class="outline-3">
|
||||||
<h3 id="orgc6387ce"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="orge9a696d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#orgaa34b69">1. Context</a>
|
<li><a href="#orga2943a4">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8f847d3">1.1. Data structure</a></li>
|
<li><a href="#org89b629c">1.1. Data structure</a></li>
|
||||||
<li><a href="#org50161d1">1.2. Access functions</a></li>
|
<li><a href="#orga31f663">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgfd3250f">1.3. Initialization functions</a></li>
|
<li><a href="#org513d69d">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgcb0ff3b">1.4. Fortran Interfaces</a></li>
|
<li><a href="#org7176cb1">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#orgc660f99">1.5. Test</a></li>
|
<li><a href="#org23c01fa">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org425c5e0">2. Computation</a>
|
<li><a href="#org41a58bb">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org66c1516">2.1. Determinant matrix</a>
|
<li><a href="#org65f0449">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org844f516">2.1.1. Get</a></li>
|
<li><a href="#orgd4749c4">2.1.1. Get</a></li>
|
||||||
<li><a href="#org5b665ee">2.1.2. Provide</a></li>
|
<li><a href="#orgc7ceae7">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org85d4ebd">2.1.3. Compute alpha</a></li>
|
<li><a href="#org8f47dc7">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#org86d7837">2.1.4. Compute beta</a></li>
|
<li><a href="#orgd1164dc">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org8646019">2.1.5. Test</a></li>
|
<li><a href="#orgbff2c07">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org34ebf4c">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#org9371057">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc0dba01">2.2.1. Get</a></li>
|
<li><a href="#orgb2894ae">2.2.1. Get</a></li>
|
||||||
<li><a href="#org7217cc9">2.2.2. Provide</a></li>
|
<li><a href="#orgfb99e8c">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org3b18394">2.2.3. Compute alpha</a></li>
|
<li><a href="#org009df09">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgdd03dac">2.2.4. Compute beta</a></li>
|
<li><a href="#orgca3f433">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-orgaa34b69" class="outline-2">
|
<div id="outline-container-orga2943a4" class="outline-2">
|
||||||
<h2 id="orgaa34b69"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orga2943a4"><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-org8f847d3" class="outline-3">
|
<div id="outline-container-org89b629c" class="outline-3">
|
||||||
<h3 id="org8f847d3"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org89b629c"><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-org50161d1" class="outline-3">
|
<div id="outline-container-orga31f663" class="outline-3">
|
||||||
<h3 id="org50161d1"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orga31f663"><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-orgfd3250f" class="outline-3">
|
<div id="outline-container-org513d69d" class="outline-3">
|
||||||
<h3 id="orgfd3250f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org513d69d"><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-orgcb0ff3b" class="outline-3">
|
<div id="outline-container-org7176cb1" class="outline-3">
|
||||||
<h3 id="orgcb0ff3b"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="org7176cb1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc660f99" class="outline-3">
|
<div id="outline-container-org23c01fa" class="outline-3">
|
||||||
<h3 id="orgc660f99"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org23c01fa"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org425c5e0" class="outline-2">
|
<div id="outline-container-org41a58bb" class="outline-2">
|
||||||
<h2 id="org425c5e0"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org41a58bb"><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-org66c1516" class="outline-3">
|
<div id="outline-container-org65f0449" class="outline-3">
|
||||||
<h3 id="org66c1516"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org65f0449"><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-org844f516" class="outline-4">
|
<div id="outline-container-orgd4749c4" class="outline-4">
|
||||||
<h4 id="org844f516"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgd4749c4"><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-org5b665ee" class="outline-4">
|
<div id="outline-container-orgc7ceae7" class="outline-4">
|
||||||
<h4 id="org5b665ee"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgc7ceae7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org85d4ebd" class="outline-4">
|
<div id="outline-container-org8f47dc7" class="outline-4">
|
||||||
<h4 id="org85d4ebd"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org8f47dc7"><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="org49e74c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgce13391" 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-org86d7837" class="outline-4">
|
<div id="outline-container-orgd1164dc" class="outline-4">
|
||||||
<h4 id="org86d7837"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="orgd1164dc"><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="orgc64e814" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org230abc6" 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-org8646019" class="outline-4">
|
<div id="outline-container-orgbff2c07" class="outline-4">
|
||||||
<h4 id="org8646019"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="orgbff2c07"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org34ebf4c" class="outline-3">
|
<div id="outline-container-org9371057" class="outline-3">
|
||||||
<h3 id="org34ebf4c"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="org9371057"><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-orgc0dba01" class="outline-4">
|
<div id="outline-container-orgb2894ae" class="outline-4">
|
||||||
<h4 id="orgc0dba01"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgb2894ae"><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-org7217cc9" class="outline-4">
|
<div id="outline-container-orgfb99e8c" class="outline-4">
|
||||||
<h4 id="org7217cc9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgfb99e8c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3b18394" class="outline-4">
|
<div id="outline-container-org009df09" class="outline-4">
|
||||||
<h4 id="org3b18394"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="org009df09"><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="org22cfecf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org738cbc2" 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-orgdd03dac" class="outline-4">
|
<div id="outline-container-orgca3f433" class="outline-4">
|
||||||
<h4 id="orgdd03dac"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="orgca3f433"><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="org02f6764" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfc870fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#orgddd30fc">1. Squared distance</a>
|
<li><a href="#orgcb76ad9">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org821f0f5">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org35388e6">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7f11cd8">1.1.1. Performance</a></li>
|
<li><a href="#org1cc2de0">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0ee8da7">2. Distance</a>
|
<li><a href="#orgc8e3400">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3ac0479">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org0018462">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4cad3ca">2.1.1. Requirements</a></li>
|
<li><a href="#org50946e3">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#orge107589">2.1.2. C header</a></li>
|
<li><a href="#orgbb3477e">2.1.2. C header</a></li>
|
||||||
<li><a href="#org89146bd">2.1.3. Source</a></li>
|
<li><a href="#orgdd3ef57">2.1.3. Source</a></li>
|
||||||
<li><a href="#org8ba2c3a">2.1.4. Performance</a></li>
|
<li><a href="#orgdae3644">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org455bbe5">3. Rescaled Distance</a>
|
<li><a href="#org57e2f6a">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0e97af1">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org2b3133f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgeb0b752">3.1.1. Requirements</a></li>
|
<li><a href="#org6bff07c">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgb215b09">3.1.2. C header</a></li>
|
<li><a href="#org0329bbc">3.1.2. C header</a></li>
|
||||||
<li><a href="#orgc357dfa">3.1.3. Source</a></li>
|
<li><a href="#org65b33c3">3.1.3. Source</a></li>
|
||||||
<li><a href="#org00f4f02">3.1.4. Performance</a></li>
|
<li><a href="#org56c2355">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge0c593d">4. Rescaled Distance Derivatives</a>
|
<li><a href="#org7db0408">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd21cb32">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
<li><a href="#org6b74fd2">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgddd30fc" class="outline-2">
|
<div id="outline-container-orgcb76ad9" class="outline-2">
|
||||||
<h2 id="orgddd30fc"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="orgcb76ad9"><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-org821f0f5" class="outline-3">
|
<div id="outline-container-org35388e6" class="outline-3">
|
||||||
<h3 id="org821f0f5"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org35388e6"><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="org54ee334" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb6f8ca2" 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-org7f11cd8" class="outline-4">
|
<div id="outline-container-org1cc2de0" class="outline-4">
|
||||||
<h4 id="org7f11cd8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="org1cc2de0"><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-org0ee8da7" class="outline-2">
|
<div id="outline-container-orgc8e3400" class="outline-2">
|
||||||
<h2 id="org0ee8da7"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="orgc8e3400"><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-org3ac0479" class="outline-3">
|
<div id="outline-container-org0018462" class="outline-3">
|
||||||
<h3 id="org3ac0479"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org0018462"><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="org43e9582" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org031403c" 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-org4cad3ca" class="outline-4">
|
<div id="outline-container-org50946e3" class="outline-4">
|
||||||
<h4 id="org4cad3ca"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org50946e3"><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-orge107589" class="outline-4">
|
<div id="outline-container-orgbb3477e" class="outline-4">
|
||||||
<h4 id="orge107589"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orgbb3477e"><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-org89146bd" class="outline-4">
|
<div id="outline-container-orgdd3ef57" class="outline-4">
|
||||||
<h4 id="org89146bd"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="orgdd3ef57"><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-org8ba2c3a" class="outline-4">
|
<div id="outline-container-orgdae3644" class="outline-4">
|
||||||
<h4 id="org8ba2c3a"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="orgdae3644"><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-org455bbe5" class="outline-2">
|
<div id="outline-container-org57e2f6a" class="outline-2">
|
||||||
<h2 id="org455bbe5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org57e2f6a"><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-org0e97af1" class="outline-3">
|
<div id="outline-container-org2b3133f" class="outline-3">
|
||||||
<h3 id="org0e97af1"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org2b3133f"><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="orgc073a54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd27741a" 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-orgeb0b752" class="outline-4">
|
<div id="outline-container-org6bff07c" class="outline-4">
|
||||||
<h4 id="orgeb0b752"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org6bff07c"><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-orgb215b09" class="outline-4">
|
<div id="outline-container-org0329bbc" class="outline-4">
|
||||||
<h4 id="orgb215b09"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org0329bbc"><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-orgc357dfa" class="outline-4">
|
<div id="outline-container-org65b33c3" class="outline-4">
|
||||||
<h4 id="orgc357dfa"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="org65b33c3"><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-org00f4f02" class="outline-4">
|
<div id="outline-container-org56c2355" class="outline-4">
|
||||||
<h4 id="org00f4f02"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org56c2355"><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-orge0c593d" class="outline-2">
|
<div id="outline-container-org7db0408" class="outline-2">
|
||||||
<h2 id="orge0c593d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="org7db0408"><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-orgd21cb32" class="outline-3">
|
<div id="outline-container-org6b74fd2" class="outline-3">
|
||||||
<h3 id="orgd21cb32"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
<h3 id="org6b74fd2"><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="org45bb951" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgaf1dd7e" 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: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org55ddba5">1. Context</a>
|
<li><a href="#org4aa247d">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge82c123">1.1. Data structure</a></li>
|
<li><a href="#orgdc72356">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgc1f6dc1">1.2. Initialization functions</a></li>
|
<li><a href="#orgc0ad957">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org2dbc819">1.3. Access functions</a>
|
<li><a href="#orgb339789">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org410cbcf">1.3.1. Number of electrons</a></li>
|
<li><a href="#orgced3cd6">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org900e3e7">1.3.2. Number of walkers</a></li>
|
<li><a href="#orgc3a7f6b">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#org5260d14">1.3.3. Electron coordinates</a></li>
|
<li><a href="#org52cdbc0">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgae49941">1.4. Test</a></li>
|
<li><a href="#org785445f">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge4fbcbb">2. Computation</a>
|
<li><a href="#org16a3796">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a3eeaf">2.1. Electron-electron distances</a>
|
<li><a href="#org88d7a39">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org25c7cea">2.1.1. Get</a></li>
|
<li><a href="#org63ef24d">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgff91a1d">2.1.2. Compute</a></li>
|
<li><a href="#org614d641">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgd32710c">2.1.3. Test</a></li>
|
<li><a href="#orga296240">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2359c09">2.2. Electron-electron potential</a>
|
<li><a href="#org5d672fa">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org54711c5">2.2.1. Get</a></li>
|
<li><a href="#orge75c76c">2.2.1. Get</a></li>
|
||||||
<li><a href="#orge3e74e2">2.2.2. Compute</a></li>
|
<li><a href="#org82a3a1d">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org9a72e72">2.2.3. Test</a></li>
|
<li><a href="#orgd0dbb7b">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7632507">2.3. Electron-nucleus distances</a>
|
<li><a href="#orgaff0298">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9c25c83">2.3.1. Get</a></li>
|
<li><a href="#org0856c4f">2.3.1. Get</a></li>
|
||||||
<li><a href="#org800c0a1">2.3.2. Compute</a></li>
|
<li><a href="#orgeb64651">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org84dfedc">2.3.3. Test</a></li>
|
<li><a href="#org09541eb">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org87b66d4">2.4. Electron-nucleus potential</a>
|
<li><a href="#org6bee333">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga73ac52">2.4.1. Get</a></li>
|
<li><a href="#org1b0602d">2.4.1. Get</a></li>
|
||||||
<li><a href="#orge78b868">2.4.2. Compute</a></li>
|
<li><a href="#org5d32eef">2.4.2. Compute</a></li>
|
||||||
<li><a href="#orgb7f637b">2.4.3. Test</a></li>
|
<li><a href="#org42e6444">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdac250a">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org653c5a0">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org55ddba5" class="outline-2">
|
<div id="outline-container-org4aa247d" class="outline-2">
|
||||||
<h2 id="org55ddba5"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org4aa247d"><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-orge82c123" class="outline-3">
|
<div id="outline-container-orgdc72356" class="outline-3">
|
||||||
<h3 id="orge82c123"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgdc72356"><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-orgc1f6dc1" class="outline-3">
|
<div id="outline-container-orgc0ad957" class="outline-3">
|
||||||
<h3 id="orgc1f6dc1"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orgc0ad957"><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-org2dbc819" class="outline-3">
|
<div id="outline-container-orgb339789" class="outline-3">
|
||||||
<h3 id="org2dbc819"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="orgb339789"><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-org410cbcf" class="outline-4">
|
<div id="outline-container-orgced3cd6" class="outline-4">
|
||||||
<h4 id="org410cbcf"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="orgced3cd6"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org900e3e7" class="outline-4">
|
<div id="outline-container-orgc3a7f6b" class="outline-4">
|
||||||
<h4 id="org900e3e7"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="orgc3a7f6b"><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-org5260d14" class="outline-4">
|
<div id="outline-container-org52cdbc0" class="outline-4">
|
||||||
<h4 id="org5260d14"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="org52cdbc0"><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-orgae49941" class="outline-3">
|
<div id="outline-container-org785445f" class="outline-3">
|
||||||
<h3 id="orgae49941"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org785445f"><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-orge4fbcbb" class="outline-2">
|
<div id="outline-container-org16a3796" class="outline-2">
|
||||||
<h2 id="orge4fbcbb"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org16a3796"><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-org0a3eeaf" class="outline-3">
|
<div id="outline-container-org88d7a39" class="outline-3">
|
||||||
<h3 id="org0a3eeaf"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org88d7a39"><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-org25c7cea" class="outline-4">
|
<div id="outline-container-org63ef24d" class="outline-4">
|
||||||
<h4 id="org25c7cea"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org63ef24d"><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-orgff91a1d" class="outline-4">
|
<div id="outline-container-org614d641" class="outline-4">
|
||||||
<h4 id="orgff91a1d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org614d641"><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="org8643d7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgeeff98b" 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-orgd32710c" class="outline-4">
|
<div id="outline-container-orga296240" class="outline-4">
|
||||||
<h4 id="orgd32710c"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orga296240"><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-org2359c09" class="outline-3">
|
<div id="outline-container-org5d672fa" class="outline-3">
|
||||||
<h3 id="org2359c09"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="org5d672fa"><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-org54711c5" class="outline-4">
|
<div id="outline-container-orge75c76c" class="outline-4">
|
||||||
<h4 id="org54711c5"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orge75c76c"><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-orge3e74e2" class="outline-4">
|
<div id="outline-container-org82a3a1d" class="outline-4">
|
||||||
<h4 id="orge3e74e2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org82a3a1d"><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="org9bcbca6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgdda13e8" 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-org9a72e72" class="outline-4">
|
<div id="outline-container-orgd0dbb7b" class="outline-4">
|
||||||
<h4 id="org9a72e72"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgd0dbb7b"><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-org7632507" class="outline-3">
|
<div id="outline-container-orgaff0298" class="outline-3">
|
||||||
<h3 id="org7632507"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="orgaff0298"><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-org9c25c83" class="outline-4">
|
<div id="outline-container-org0856c4f" class="outline-4">
|
||||||
<h4 id="org9c25c83"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org0856c4f"><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-org800c0a1" class="outline-4">
|
<div id="outline-container-orgeb64651" class="outline-4">
|
||||||
<h4 id="org800c0a1"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="orgeb64651"><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="org7beb120" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf4a65a1" 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-org84dfedc" class="outline-4">
|
<div id="outline-container-org09541eb" class="outline-4">
|
||||||
<h4 id="org84dfedc"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org09541eb"><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-org87b66d4" class="outline-3">
|
<div id="outline-container-org6bee333" class="outline-3">
|
||||||
<h3 id="org87b66d4"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org6bee333"><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-orga73ac52" class="outline-4">
|
<div id="outline-container-org1b0602d" class="outline-4">
|
||||||
<h4 id="orga73ac52"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org1b0602d"><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-orge78b868" class="outline-4">
|
<div id="outline-container-org5d32eef" class="outline-4">
|
||||||
<h4 id="orge78b868"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org5d32eef"><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="org9405e78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4057b78" 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-orgb7f637b" class="outline-4">
|
<div id="outline-container-org42e6444" class="outline-4">
|
||||||
<h4 id="orgb7f637b"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="org42e6444"><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-orgdac250a" class="outline-3">
|
<div id="outline-container-org653c5a0" class="outline-3">
|
||||||
<h3 id="orgdac250a"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org653c5a0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org2590d8c">-</a></li>
|
<li><a href="#orgedaaee9">-</a></li>
|
||||||
<li><a href="#org85b1d5b">1. Decoding errors</a></li>
|
<li><a href="#orgf69bd29">1. Decoding errors</a></li>
|
||||||
<li><a href="#org7f6072e">2. Data structure in context</a></li>
|
<li><a href="#orgd37e975">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgd6630ac">3. Updating errors in the context</a></li>
|
<li><a href="#org480cfa5">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org050610e">4. Get the error</a></li>
|
<li><a href="#org106e6b9">4. Get the error</a></li>
|
||||||
<li><a href="#orgec2dcbf">5. Failing</a></li>
|
<li><a href="#org7761651">5. Failing</a></li>
|
||||||
<li><a href="#org114ff55">6. Last error</a>
|
<li><a href="#org7e81bf7">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge8dfb8d">6.1. Fortran inteface</a></li>
|
<li><a href="#orgba2f5d4">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge5b1f2b">7. Helper functions for debugging</a>
|
<li><a href="#org9110c01">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgeda56b8">7.1. Fortran inteface</a></li>
|
<li><a href="#orgb81ca4f">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2590d8c" class="outline-2">
|
<div id="outline-container-orgedaaee9" class="outline-2">
|
||||||
<h2 id="org2590d8c">-</h2>
|
<h2 id="orgedaaee9">-</h2>
|
||||||
<div class="outline-text-2" id="text-org2590d8c">
|
<div class="outline-text-2" id="text-orgedaaee9">
|
||||||
<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="org969260c"><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="org8fc1b5e"><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="org483ce70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org43fb6ab" 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-org85b1d5b" class="outline-2">
|
<div id="outline-container-orgf69bd29" class="outline-2">
|
||||||
<h2 id="org85b1d5b"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="orgf69bd29"><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-org7f6072e" class="outline-2">
|
<div id="outline-container-orgd37e975" class="outline-2">
|
||||||
<h2 id="org7f6072e"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orgd37e975"><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-orgd6630ac" class="outline-2">
|
<div id="outline-container-org480cfa5" class="outline-2">
|
||||||
<h2 id="orgd6630ac"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org480cfa5"><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-org050610e" class="outline-2">
|
<div id="outline-container-org106e6b9" class="outline-2">
|
||||||
<h2 id="org050610e"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org106e6b9"><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-orgec2dcbf" class="outline-2">
|
<div id="outline-container-org7761651" class="outline-2">
|
||||||
<h2 id="orgec2dcbf"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org7761651"><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-org114ff55" class="outline-2">
|
<div id="outline-container-org7e81bf7" class="outline-2">
|
||||||
<h2 id="org114ff55"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org7e81bf7"><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-orge8dfb8d" class="outline-3">
|
<div id="outline-container-orgba2f5d4" class="outline-3">
|
||||||
<h3 id="orge8dfb8d"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="orgba2f5d4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge5b1f2b" class="outline-2">
|
<div id="outline-container-org9110c01" class="outline-2">
|
||||||
<h2 id="orge5b1f2b"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="org9110c01"><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-orgeda56b8" class="outline-3">
|
<div id="outline-container-orgb81ca4f" class="outline-3">
|
||||||
<h3 id="orgeda56b8"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="orgb81ca4f"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org350a315">1. Overlap matrix in the MO basis</a>
|
<li><a href="#org7e8ded1">1. Overlap matrix in the MO basis</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd548a50">1.1. Python</a></li>
|
<li><a href="#org37f2611">1.1. Python</a></li>
|
||||||
<li><a href="#orgf68975d">1.2. C</a></li>
|
<li><a href="#org727002e">1.2. C</a></li>
|
||||||
<li><a href="#org18f318b">1.3. Fortran</a></li>
|
<li><a href="#orge717f77">1.3. Fortran</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org364830b">2. Fortran</a>
|
<li><a href="#org4954995">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga482fce">2.1. Checking errors</a></li>
|
<li><a href="#org54b6b77">2.1. Checking errors</a></li>
|
||||||
<li><a href="#orgf95e3f1">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#org5ec6cd4">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-org350a315" class="outline-2">
|
<div id="outline-container-org7e8ded1" class="outline-2">
|
||||||
<h2 id="org350a315"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
<h2 id="org7e8ded1"><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-orgd548a50" class="outline-3">
|
<div id="outline-container-org37f2611" class="outline-3">
|
||||||
<h3 id="orgd548a50"><span class="section-number-3">1.1</span> Python</h3>
|
<h3 id="org37f2611"><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-orgf68975d" class="outline-3">
|
<div id="outline-container-org727002e" class="outline-3">
|
||||||
<h3 id="orgf68975d"><span class="section-number-3">1.2</span> C</h3>
|
<h3 id="org727002e"><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-org18f318b" class="outline-3">
|
<div id="outline-container-orge717f77" class="outline-3">
|
||||||
<h3 id="org18f318b"><span class="section-number-3">1.3</span> Fortran</h3>
|
<h3 id="orge717f77"><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-org364830b" class="outline-2">
|
<div id="outline-container-org4954995" class="outline-2">
|
||||||
<h2 id="org364830b"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="org4954995"><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-orga482fce" class="outline-3">
|
<div id="outline-container-org54b6b77" class="outline-3">
|
||||||
<h3 id="orga482fce"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="org54b6b77"><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="orgef29b24"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="org4bd92b7"><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-orgf95e3f1" class="outline-3">
|
<div id="outline-container-org5ec6cd4" class="outline-3">
|
||||||
<h3 id="orgf95e3f1"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="org5ec6cd4"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following program, in Fortran, computes the values of an atomic
|
The following program, in Fortran, computes the values of an atomic
|
||||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#orgc3cfd9c">1. Context</a>
|
<li><a href="#orge5eb20d">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb173f2e">1.1. Data structure</a></li>
|
<li><a href="#orge58b967">1.1. Data structure</a></li>
|
||||||
<li><a href="#org3879c3d">1.2. Access functions</a></li>
|
<li><a href="#org0b07882">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge508ba1">2. Computation</a>
|
<li><a href="#org4b1d740">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1702cd9">2.1. Kinetic energy</a>
|
<li><a href="#org9a37027">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org79bdc7a">2.1.1. Get</a></li>
|
<li><a href="#org6af439d">2.1.1. Get</a></li>
|
||||||
<li><a href="#org7b2eb31">2.1.2. Provide</a></li>
|
<li><a href="#org2b108ce">2.1.2. Provide</a></li>
|
||||||
<li><a href="#orgb426751">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#org7728d90">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#org365a800">2.1.4. Test</a></li>
|
<li><a href="#orgd9d7e7f">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga68f4e1">2.2. Potential energy</a>
|
<li><a href="#org326c056">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org17b9d0f">2.2.1. Get</a></li>
|
<li><a href="#org8307444">2.2.1. Get</a></li>
|
||||||
<li><a href="#org3debe51">2.2.2. Provide</a></li>
|
<li><a href="#orgc33a917">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orga26fa33">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org7f06f61">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#org10121b7">2.2.4. Test</a></li>
|
<li><a href="#org35660da">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga5a8c58">2.3. Local energy</a>
|
<li><a href="#orgb7a6596">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org754d87b">2.3.1. Get</a></li>
|
<li><a href="#orge1ac2d8">2.3.1. Get</a></li>
|
||||||
<li><a href="#org3c25c0d">2.3.2. Provide</a></li>
|
<li><a href="#org5f6ac3b">2.3.2. Provide</a></li>
|
||||||
<li><a href="#orgf8996cd">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org36d8999">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#org0440331">2.3.4. Test</a></li>
|
<li><a href="#org399dd0b">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org55a4935">2.4. Drift vector</a>
|
<li><a href="#orgbff493c">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgee57503">2.4.1. Get</a></li>
|
<li><a href="#org60a6595">2.4.1. Get</a></li>
|
||||||
<li><a href="#orgd8fdb31">2.4.2. Provide</a></li>
|
<li><a href="#org949b477">2.4.2. Provide</a></li>
|
||||||
<li><a href="#org5067e90">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org3277ad4">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#org82e297f">2.4.4. Test</a></li>
|
<li><a href="#org73e68fb">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-orgc3cfd9c" class="outline-2">
|
<div id="outline-container-orge5eb20d" class="outline-2">
|
||||||
<h2 id="orgc3cfd9c"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orge5eb20d"><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-orgb173f2e" class="outline-3">
|
<div id="outline-container-orge58b967" class="outline-3">
|
||||||
<h3 id="orgb173f2e"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orge58b967"><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-org3879c3d" class="outline-3">
|
<div id="outline-container-org0b07882" class="outline-3">
|
||||||
<h3 id="org3879c3d"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org0b07882"><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-orge508ba1" class="outline-2">
|
<div id="outline-container-org4b1d740" class="outline-2">
|
||||||
<h2 id="orge508ba1"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org4b1d740"><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-org1702cd9" class="outline-3">
|
<div id="outline-container-org9a37027" class="outline-3">
|
||||||
<h3 id="org1702cd9"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="org9a37027"><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-org79bdc7a" class="outline-4">
|
<div id="outline-container-org6af439d" class="outline-4">
|
||||||
<h4 id="org79bdc7a"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org6af439d"><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-org7b2eb31" class="outline-4">
|
<div id="outline-container-org2b108ce" class="outline-4">
|
||||||
<h4 id="org7b2eb31"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org2b108ce"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb426751" class="outline-4">
|
<div id="outline-container-org7728d90" class="outline-4">
|
||||||
<h4 id="orgb426751"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="org7728d90"><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="org4e80fb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb466805" 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-org365a800" class="outline-4">
|
<div id="outline-container-orgd9d7e7f" class="outline-4">
|
||||||
<h4 id="org365a800"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="orgd9d7e7f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga68f4e1" class="outline-3">
|
<div id="outline-container-org326c056" class="outline-3">
|
||||||
<h3 id="orga68f4e1"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="org326c056"><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-org17b9d0f" class="outline-4">
|
<div id="outline-container-org8307444" class="outline-4">
|
||||||
<h4 id="org17b9d0f"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org8307444"><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-org3debe51" class="outline-4">
|
<div id="outline-container-orgc33a917" class="outline-4">
|
||||||
<h4 id="org3debe51"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgc33a917"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga26fa33" class="outline-4">
|
<div id="outline-container-org7f06f61" class="outline-4">
|
||||||
<h4 id="orga26fa33"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org7f06f61"><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="org291a86d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfabcfa9" 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-org10121b7" class="outline-4">
|
<div id="outline-container-org35660da" class="outline-4">
|
||||||
<h4 id="org10121b7"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="org35660da"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga5a8c58" class="outline-3">
|
<div id="outline-container-orgb7a6596" class="outline-3">
|
||||||
<h3 id="orga5a8c58"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="orgb7a6596"><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-org754d87b" class="outline-4">
|
<div id="outline-container-orge1ac2d8" class="outline-4">
|
||||||
<h4 id="org754d87b"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orge1ac2d8"><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-org3c25c0d" class="outline-4">
|
<div id="outline-container-org5f6ac3b" class="outline-4">
|
||||||
<h4 id="org3c25c0d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org5f6ac3b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf8996cd" class="outline-4">
|
<div id="outline-container-org36d8999" class="outline-4">
|
||||||
<h4 id="orgf8996cd"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org36d8999"><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="org85cb599" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbcad89f" 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-org0440331" class="outline-4">
|
<div id="outline-container-org399dd0b" class="outline-4">
|
||||||
<h4 id="org0440331"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="org399dd0b"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org55a4935" class="outline-3">
|
<div id="outline-container-orgbff493c" class="outline-3">
|
||||||
<h3 id="org55a4935"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="orgbff493c"><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-orgee57503" class="outline-4">
|
<div id="outline-container-org60a6595" class="outline-4">
|
||||||
<h4 id="orgee57503"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org60a6595"><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-orgd8fdb31" class="outline-4">
|
<div id="outline-container-org949b477" class="outline-4">
|
||||||
<h4 id="orgd8fdb31"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="org949b477"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5067e90" class="outline-4">
|
<div id="outline-container-org3277ad4" class="outline-4">
|
||||||
<h4 id="org5067e90"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org3277ad4"><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="org5b22258" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org43c4046" 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-org82e297f" class="outline-4">
|
<div id="outline-container-org73e68fb" class="outline-4">
|
||||||
<h4 id="org82e297f"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="org73e68fb"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org49dc8f8">1. Memory data structure for the context</a></li>
|
<li><a href="#org692007d">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org205bc82">2. Passing info to allocation routines</a></li>
|
<li><a href="#orgd361bc3">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#orgc54d2c6">3. Allocation/deallocation functions</a></li>
|
<li><a href="#orgd23890a">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#orgcbcd3ea">4. Get the size of a memory block</a></li>
|
<li><a href="#org42fa99f">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org49dc8f8" class="outline-2">
|
<div id="outline-container-org692007d" class="outline-2">
|
||||||
<h2 id="org49dc8f8"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org692007d"><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-org205bc82" class="outline-2">
|
<div id="outline-container-orgd361bc3" class="outline-2">
|
||||||
<h2 id="org205bc82"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="orgd361bc3"><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-orgc54d2c6" class="outline-2">
|
<div id="outline-container-orgd23890a" class="outline-2">
|
||||||
<h2 id="orgc54d2c6"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="orgd23890a"><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-orgcbcd3ea" class="outline-2">
|
<div id="outline-container-org42fa99f" class="outline-2">
|
||||||
<h2 id="orgcbcd3ea"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="org42fa99f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</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>
|
||||||
|
|||||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org2a761e3">1. Context</a>
|
<li><a href="#org3d45612">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9e50f3c">1.1. Data structure</a></li>
|
<li><a href="#org42dafbd">1.1. Data structure</a></li>
|
||||||
<li><a href="#org2595dcf">1.2. Initialization functions</a></li>
|
<li><a href="#orge056a79">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org380d768">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#org69844cb">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#org1c90c8a">1.4. Access functions</a>
|
<li><a href="#org9e418ab">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0f75cd2">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#orgd28e928">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1bec2bc">1.5. Update</a>
|
<li><a href="#org56e23b6">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7950d81">1.5.1. Fortran interface</a></li>
|
<li><a href="#org9c58b51">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd694bdc">2. Computation</a>
|
<li><a href="#org55f4f48">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgffbde3a">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#org914fa4f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#org5f6e490">2.2. Computation of MOs: values only</a>
|
<li><a href="#org609cb4e">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org25e814c">2.2.1. Get</a></li>
|
<li><a href="#orgea607f8">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgcad0a8a">2.2.2. Provide</a></li>
|
<li><a href="#org9b5a088">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgaf86929">2.2.3. Compute</a></li>
|
<li><a href="#orgb5d3910">2.2.3. Compute</a></li>
|
||||||
<li><a href="#orga2a6dad">2.2.4. HPC version</a>
|
<li><a href="#org97373e3">2.2.4. HPC version</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd055143">2.2.4.1. Single-precision</a></li>
|
<li><a href="#org7330ae0">2.2.4.1. Single-precision</a></li>
|
||||||
<li><a href="#org8ecc0d8">2.2.4.2. Double-precision</a></li>
|
<li><a href="#orgb393b9f">2.2.4.2. Double-precision</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6e3869e">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#orgd3c4470">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga0e5b7a">2.3.1. Get</a></li>
|
<li><a href="#org88af2f4">2.3.1. Get</a></li>
|
||||||
<li><a href="#org5346e51">2.3.2. Provide</a></li>
|
<li><a href="#org6cae003">2.3.2. Provide</a></li>
|
||||||
<li><a href="#orgbda85f8">2.3.3. Compute</a></li>
|
<li><a href="#org8b79976">2.3.3. Compute</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9ddf868">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#orge833315">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4397f5c">2.4.1. Compute</a></li>
|
<li><a href="#org078c922">2.4.1. Compute</a></li>
|
||||||
<li><a href="#orgc59e1db">2.4.2. HPC version</a></li>
|
<li><a href="#org780339a">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd97fdca">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#org9353755">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8b568ac">2.5.1. Compute</a></li>
|
<li><a href="#orgc0a7da3">2.5.1. Compute</a></li>
|
||||||
<li><a href="#org499b29e">2.5.2. HPC version</a></li>
|
<li><a href="#orgb3087fb">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgca55a4e">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#org96c3078">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcdf506f">2.6.1. Fortran interface</a></li>
|
<li><a href="#orgd338d8d">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga8a44c1">2.7. Test</a></li>
|
<li><a href="#org504d390">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a761e3" class="outline-2">
|
<div id="outline-container-org3d45612" class="outline-2">
|
||||||
<h2 id="org2a761e3"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org3d45612"><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-org9e50f3c" class="outline-3">
|
<div id="outline-container-org42dafbd" class="outline-3">
|
||||||
<h3 id="org9e50f3c"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org42dafbd"><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-org2595dcf" class="outline-3">
|
<div id="outline-container-orge056a79" class="outline-3">
|
||||||
<h3 id="org2595dcf"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orge056a79"><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-org380d768" class="outline-3">
|
<div id="outline-container-org69844cb" class="outline-3">
|
||||||
<h3 id="org380d768"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="org69844cb"><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-org1c90c8a" class="outline-3">
|
<div id="outline-container-org9e418ab" class="outline-3">
|
||||||
<h3 id="org1c90c8a"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="org9e418ab"><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-org0f75cd2" class="outline-4">
|
<div id="outline-container-orgd28e928" class="outline-4">
|
||||||
<h4 id="org0f75cd2"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="orgd28e928"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1bec2bc" class="outline-3">
|
<div id="outline-container-org56e23b6" class="outline-3">
|
||||||
<h3 id="org1bec2bc"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="org56e23b6"><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-org7950d81" class="outline-4">
|
<div id="outline-container-org9c58b51" class="outline-4">
|
||||||
<h4 id="org7950d81"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org9c58b51"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd694bdc" class="outline-2">
|
<div id="outline-container-org55f4f48" class="outline-2">
|
||||||
<h2 id="orgd694bdc"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org55f4f48"><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-orgffbde3a" class="outline-3">
|
<div id="outline-container-org914fa4f" class="outline-3">
|
||||||
<h3 id="orgffbde3a"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="org914fa4f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5f6e490" class="outline-3">
|
<div id="outline-container-org609cb4e" class="outline-3">
|
||||||
<h3 id="org5f6e490"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org609cb4e"><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-org25e814c" class="outline-4">
|
<div id="outline-container-orgea607f8" class="outline-4">
|
||||||
<h4 id="org25e814c"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgea607f8"><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-orgcad0a8a" class="outline-4">
|
<div id="outline-container-org9b5a088" class="outline-4">
|
||||||
<h4 id="orgcad0a8a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org9b5a088"><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-orgaf86929" class="outline-4">
|
<div id="outline-container-orgb5d3910" class="outline-4">
|
||||||
<h4 id="orgaf86929"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="orgb5d3910"><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="orgca81349" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9aba79a" 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-orga2a6dad" class="outline-4">
|
<div id="outline-container-org97373e3" class="outline-4">
|
||||||
<h4 id="orga2a6dad"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="org97373e3"><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-orgd055143" class="outline-5">
|
<div id="outline-container-org7330ae0" class="outline-5">
|
||||||
<h5 id="orgd055143"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
<h5 id="org7330ae0"><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
|
||||||
@ -1063,8 +1063,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8ecc0d8" class="outline-5">
|
<div id="outline-container-orgb393b9f" class="outline-5">
|
||||||
<h5 id="org8ecc0d8"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
<h5 id="orgb393b9f"><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
|
||||||
@ -1173,12 +1173,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e3869e" class="outline-3">
|
<div id="outline-container-orgd3c4470" class="outline-3">
|
||||||
<h3 id="org6e3869e"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="orgd3c4470"><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-orga0e5b7a" class="outline-4">
|
<div id="outline-container-org88af2f4" class="outline-4">
|
||||||
<h4 id="orga0e5b7a"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org88af2f4"><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>
|
||||||
@ -1202,8 +1202,8 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5346e51" class="outline-4">
|
<div id="outline-container-org6cae003" class="outline-4">
|
||||||
<h4 id="org5346e51"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org6cae003"><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>);
|
||||||
@ -1287,10 +1287,10 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbda85f8" class="outline-4">
|
<div id="outline-container-org8b79976" class="outline-4">
|
||||||
<h4 id="orgbda85f8"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="org8b79976"><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="org3bae9e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org38285dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1464,14 +1464,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9ddf868" class="outline-3">
|
<div id="outline-container-orge833315" class="outline-3">
|
||||||
<h3 id="org9ddf868"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="orge833315"><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-org4397f5c" class="outline-4">
|
<div id="outline-container-org078c922" class="outline-4">
|
||||||
<h4 id="org4397f5c"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="org078c922"><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="org439c1f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb3213a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1710,8 +1710,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc59e1db" class="outline-4">
|
<div id="outline-container-org780339a" class="outline-4">
|
||||||
<h4 id="orgc59e1db"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="org780339a"><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
|
||||||
@ -1851,14 +1851,14 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd97fdca" class="outline-3">
|
<div id="outline-container-org9353755" class="outline-3">
|
||||||
<h3 id="orgd97fdca"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="org9353755"><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-org8b568ac" class="outline-4">
|
<div id="outline-container-orgc0a7da3" class="outline-4">
|
||||||
<h4 id="org8b568ac"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="orgc0a7da3"><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="org81d8ccc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge83370a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2154,8 +2154,8 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org499b29e" class="outline-4">
|
<div id="outline-container-orgb3087fb" class="outline-4">
|
||||||
<h4 id="org499b29e"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="orgb3087fb"><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
|
||||||
@ -2356,8 +2356,8 @@ IVDEP
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgca55a4e" class="outline-3">
|
<div id="outline-container-org96c3078" class="outline-3">
|
||||||
<h3 id="orgca55a4e"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="org96c3078"><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
|
||||||
@ -2374,19 +2374,19 @@ correct range.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcdf506f" class="outline-4">
|
<div id="outline-container-orgd338d8d" class="outline-4">
|
||||||
<h4 id="orgcdf506f"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="orgd338d8d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga8a44c1" class="outline-3">
|
<div id="outline-container-org504d390" class="outline-3">
|
||||||
<h3 id="orga8a44c1"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="org504d390"><span class="section-number-3">2.7</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#orgffa9c8c">1. Context</a>
|
<li><a href="#orgc45d291">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb00f06b">1.1. Data structure</a></li>
|
<li><a href="#orgdaf644b">1.1. Data structure</a></li>
|
||||||
<li><a href="#org378f3a1">1.2. Access functions</a></li>
|
<li><a href="#orgbf4d985">1.2. Access functions</a></li>
|
||||||
<li><a href="#orge014fff">1.3. Initialization functions</a></li>
|
<li><a href="#org096f416">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgedf3710">1.4. Test</a></li>
|
<li><a href="#orgce63a51">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org85c6414">2. Computation</a>
|
<li><a href="#org6d48700">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org80e5e63">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#orgca76444">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org13832d1">2.1.1. Get</a></li>
|
<li><a href="#orga225e55">2.1.1. Get</a></li>
|
||||||
<li><a href="#org2b0842f">2.1.2. Compute</a></li>
|
<li><a href="#org7cf727f">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org2c8e102">2.1.3. Test</a></li>
|
<li><a href="#org952112f">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org14fd78a">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org8aa98bd">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org109e3ef">2.2.1. Get</a></li>
|
<li><a href="#org540f6c0">2.2.1. Get</a></li>
|
||||||
<li><a href="#org0050e09">2.2.2. Compute</a></li>
|
<li><a href="#orge9e3a9e">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgc1d3f75">2.2.3. Test</a></li>
|
<li><a href="#org6210e25">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-orgffa9c8c" class="outline-2">
|
<div id="outline-container-orgc45d291" class="outline-2">
|
||||||
<h2 id="orgffa9c8c"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgc45d291"><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-orgb00f06b" class="outline-3">
|
<div id="outline-container-orgdaf644b" class="outline-3">
|
||||||
<h3 id="orgb00f06b"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgdaf644b"><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-org378f3a1" class="outline-3">
|
<div id="outline-container-orgbf4d985" class="outline-3">
|
||||||
<h3 id="org378f3a1"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgbf4d985"><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-orge014fff" class="outline-3">
|
<div id="outline-container-org096f416" class="outline-3">
|
||||||
<h3 id="orge014fff"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org096f416"><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-orgedf3710" class="outline-3">
|
<div id="outline-container-orgce63a51" class="outline-3">
|
||||||
<h3 id="orgedf3710"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgce63a51"><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-org85c6414" class="outline-2">
|
<div id="outline-container-org6d48700" class="outline-2">
|
||||||
<h2 id="org85c6414"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org6d48700"><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-org80e5e63" class="outline-3">
|
<div id="outline-container-orgca76444" class="outline-3">
|
||||||
<h3 id="org80e5e63"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="orgca76444"><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-org13832d1" class="outline-4">
|
<div id="outline-container-orga225e55" class="outline-4">
|
||||||
<h4 id="org13832d1"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orga225e55"><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-org2b0842f" class="outline-4">
|
<div id="outline-container-org7cf727f" class="outline-4">
|
||||||
<h4 id="org2b0842f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org7cf727f"><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="orgd9159d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org78bcf02" 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-org2c8e102" class="outline-4">
|
<div id="outline-container-org952112f" class="outline-4">
|
||||||
<h4 id="org2c8e102"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org952112f"><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-org14fd78a" class="outline-3">
|
<div id="outline-container-org8aa98bd" class="outline-3">
|
||||||
<h3 id="org14fd78a"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org8aa98bd"><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-org109e3ef" class="outline-4">
|
<div id="outline-container-org540f6c0" class="outline-4">
|
||||||
<h4 id="org109e3ef"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org540f6c0"><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-org0050e09" class="outline-4">
|
<div id="outline-container-orge9e3a9e" class="outline-4">
|
||||||
<h4 id="org0050e09"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orge9e3a9e"><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="org311333c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4eb5398" 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-orgc1d3f75" class="outline-4">
|
<div id="outline-container-org6210e25" class="outline-4">
|
||||||
<h4 id="orgc1d3f75"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org6210e25"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org951c092">1. Control of the numerical precision</a></li>
|
<li><a href="#org061bdc0">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org09cfac5">2. Precision</a></li>
|
<li><a href="#org2c33363">2. Precision</a></li>
|
||||||
<li><a href="#org11aaa68">3. Range</a></li>
|
<li><a href="#org58d388b">3. Range</a></li>
|
||||||
<li><a href="#orge150dc1">4. Helper functions</a>
|
<li><a href="#org445a480">4. Helper functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5fb2de7">4.1. Epsilon</a></li>
|
<li><a href="#org991b47d">4.1. Epsilon</a></li>
|
||||||
<li><a href="#orgba8bf91">4.2. Testing the number of unchanged bits</a></li>
|
<li><a href="#org6d26233">4.2. Testing the number of unchanged bits</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org72d1c8d">5. Approximate functions</a>
|
<li><a href="#org799f9a0">5. Approximate functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org18b7183">5.1. Exponential</a></li>
|
<li><a href="#org4705ca0">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-org951c092" class="outline-2">
|
<div id="outline-container-org061bdc0" class="outline-2">
|
||||||
<h2 id="org951c092"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="org061bdc0"><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="org6c31c8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfb8dcc7" 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-org09cfac5" class="outline-2">
|
<div id="outline-container-org2c33363" class="outline-2">
|
||||||
<h2 id="org09cfac5"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org2c33363"><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-org11aaa68" class="outline-2">
|
<div id="outline-container-org58d388b" class="outline-2">
|
||||||
<h2 id="org11aaa68"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org58d388b"><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-orge150dc1" class="outline-2">
|
<div id="outline-container-org445a480" class="outline-2">
|
||||||
<h2 id="orge150dc1"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org445a480"><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-org5fb2de7" class="outline-3">
|
<div id="outline-container-org991b47d" class="outline-3">
|
||||||
<h3 id="org5fb2de7"><span class="section-number-3">4.1</span> Epsilon</h3>
|
<h3 id="org991b47d"><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-orgba8bf91" class="outline-3">
|
<div id="outline-container-org6d26233" class="outline-3">
|
||||||
<h3 id="orgba8bf91"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
<h3 id="org6d26233"><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-org72d1c8d" class="outline-2">
|
<div id="outline-container-org799f9a0" class="outline-2">
|
||||||
<h2 id="org72d1c8d"><span class="section-number-2">5</span> Approximate functions</h2>
|
<h2 id="org799f9a0"><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-org18b7183" class="outline-3">
|
<div id="outline-container-org4705ca0" class="outline-3">
|
||||||
<h3 id="org18b7183"><span class="section-number-3">5.1</span> Exponential</h3>
|
<h3 id="org4705ca0"><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: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org1efc024">1. Context</a>
|
<li><a href="#org35435cd">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org518bbc2">1.1. Data structure</a></li>
|
<li><a href="#orge9d951c">1.1. Data structure</a></li>
|
||||||
<li><a href="#org78625b2">1.2. Access functions</a>
|
<li><a href="#org411b080">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5fc3bcb">1.2.1. Number of points</a></li>
|
<li><a href="#orgb742474">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org36b7ff6">1.2.2. Point coordinates</a></li>
|
<li><a href="#org937758b">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org41d9ce8">1.3. Initialization functions</a></li>
|
<li><a href="#org4f85fb6">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgfebbda2">1.4. Test</a></li>
|
<li><a href="#orgcc1e423">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1efc024" class="outline-2">
|
<div id="outline-container-org35435cd" class="outline-2">
|
||||||
<h2 id="org1efc024"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org35435cd"><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-org518bbc2" class="outline-3">
|
<div id="outline-container-orge9d951c" class="outline-3">
|
||||||
<h3 id="org518bbc2"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orge9d951c"><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-org78625b2" class="outline-3">
|
<div id="outline-container-org411b080" class="outline-3">
|
||||||
<h3 id="org78625b2"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org411b080"><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-org5fc3bcb" class="outline-4">
|
<div id="outline-container-orgb742474" class="outline-4">
|
||||||
<h4 id="org5fc3bcb"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="orgb742474"><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-org36b7ff6" class="outline-4">
|
<div id="outline-container-org937758b" class="outline-4">
|
||||||
<h4 id="org36b7ff6"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org937758b"><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-org41d9ce8" class="outline-3">
|
<div id="outline-container-org4f85fb6" class="outline-3">
|
||||||
<h3 id="org41d9ce8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org4f85fb6"><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-orgfebbda2" class="outline-3">
|
<div id="outline-container-orgcc1e423" class="outline-3">
|
||||||
<h3 id="orgfebbda2"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgcc1e423"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org8a08adc">1. Headers</a></li>
|
<li><a href="#org45d6673">1. Headers</a></li>
|
||||||
<li><a href="#org7d2c909">2. Naïve Sherman-Morrison</a>
|
<li><a href="#orged23953">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org08be6de">2.1. <code>qmckl_sm_naive</code></a>
|
<li><a href="#org73e5ca5">2.1. <code>qmckl_sm_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc58d901">2.1.1. Introduction</a></li>
|
<li><a href="#org5940bb6">2.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgfe0b6a2">2.1.2. API</a></li>
|
<li><a href="#org4da8f9c">2.1.2. API</a></li>
|
||||||
<li><a href="#org3c26630">2.1.3. Requirements</a></li>
|
<li><a href="#org846f89f">2.1.3. Requirements</a></li>
|
||||||
<li><a href="#org43603f2">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org0087d98">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2c8d442">2.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org2ca5ccc">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org18e3294">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org6c7589e">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org204e4d7">2.1.6. C sources</a></li>
|
<li><a href="#org2a56e8c">2.1.6. C sources</a></li>
|
||||||
<li><a href="#org828743f">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org61f77ea">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org668797c">2.1.8. Performance</a></li>
|
<li><a href="#orge6b1a96">2.1.8. Performance</a></li>
|
||||||
<li><a href="#org3dae30d">2.1.9. Tests</a></li>
|
<li><a href="#orgee46403">2.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org051f94f">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
<li><a href="#orgf472913">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbf0e012">3.1. <code>qmckl_sm_splitting_core</code></a>
|
<li><a href="#org16c251e">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1ef2567">3.1.1. Introduction</a></li>
|
<li><a href="#orgc5c24c9">3.1.1. Introduction</a></li>
|
||||||
<li><a href="#org72eb73f">3.1.2. API</a></li>
|
<li><a href="#org32626ad">3.1.2. API</a></li>
|
||||||
<li><a href="#orgfc922a3">3.1.3. Requirements</a></li>
|
<li><a href="#org45da99a">3.1.3. Requirements</a></li>
|
||||||
<li><a href="#org550b718">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org93480de">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdcfc905">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orgaba3759">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf39639a">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org7a1746c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org663426e">3.1.6. C sources</a></li>
|
<li><a href="#orgbe2b67b">3.1.6. C sources</a></li>
|
||||||
<li><a href="#org96ca308">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org3d25f64">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgaedd3e7">3.1.8. Performance</a></li>
|
<li><a href="#org7bdfd14">3.1.8. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9bd2c4c">4. Woodbury 2x2</a>
|
<li><a href="#org88ff4a5">4. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org326f491">4.1. <code>qmckl_woodbury_2x2</code></a>
|
<li><a href="#org46e844a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc42d3fd">4.1.1. Introduction</a></li>
|
<li><a href="#orgd2c78d5">4.1.1. Introduction</a></li>
|
||||||
<li><a href="#orge5a41ec">4.1.2. API</a></li>
|
<li><a href="#orgb1acb1e">4.1.2. API</a></li>
|
||||||
<li><a href="#orgd48e897">4.1.3. Requirements</a></li>
|
<li><a href="#org2c3ad99">4.1.3. Requirements</a></li>
|
||||||
<li><a href="#org9868a0a">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org2e8a5b7">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfff5c06">4.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org9724533">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfc51b05">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgfa89bb2">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org88b8827">4.1.6. C sources</a></li>
|
<li><a href="#org3887448">4.1.6. C sources</a></li>
|
||||||
<li><a href="#org3500002">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgdc142e4">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgabf4541">4.1.8. Performance</a></li>
|
<li><a href="#orgbce257b">4.1.8. Performance</a></li>
|
||||||
<li><a href="#org5edf0a9">4.1.9. Tests</a></li>
|
<li><a href="#org83f665d">4.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge8cc25c">5. Woodbury 3x3</a>
|
<li><a href="#org84ffca6">5. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org88569ba">5.1. <code>qmckl_woodbury_3x3</code></a>
|
<li><a href="#orgac5a26f">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org775cc05">5.1.1. Introduction</a></li>
|
<li><a href="#orgef0298a">5.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgf7956b2">5.1.2. API</a></li>
|
<li><a href="#org9388f9c">5.1.2. API</a></li>
|
||||||
<li><a href="#org13f302b">5.1.3. Requirements</a></li>
|
<li><a href="#org78b3903">5.1.3. Requirements</a></li>
|
||||||
<li><a href="#orgd6b5007">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgbaab57e">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7dca9ab">5.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orga085112">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org539f8f3">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org690414b">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org11be18b">5.1.6. C sources</a></li>
|
<li><a href="#org4c8607a">5.1.6. C sources</a></li>
|
||||||
<li><a href="#org0021949">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org8259bd7">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgd7f5aa5">5.1.8. Performance</a></li>
|
<li><a href="#org41591f8">5.1.8. Performance</a></li>
|
||||||
<li><a href="#org1f94b83">5.1.9. Tests</a></li>
|
<li><a href="#org2862195">5.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdf2e08b">6. Sherman-Morrison with Slagel Splitting</a>
|
<li><a href="#orgc68d048">6. Sherman-Morrison with Slagel Splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc6537f5">6.1. <code>qmckl_sm_splitting</code></a>
|
<li><a href="#org170c590">6.1. <code>qmckl_sm_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0cec996">6.1.1. Introduction</a></li>
|
<li><a href="#org0a75e6f">6.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgf322109">6.1.2. API</a></li>
|
<li><a href="#orgaa7dec4">6.1.2. API</a></li>
|
||||||
<li><a href="#org76a01d9">6.1.3. Requirements</a></li>
|
<li><a href="#orgfef3ffd">6.1.3. Requirements</a></li>
|
||||||
<li><a href="#org93344c0">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org3cb8ade">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org018ccbf">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#org1b92c41">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org74d5b8d">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org333854a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org40325f3">6.1.6. C source</a></li>
|
<li><a href="#orge6e4428">6.1.6. C source</a></li>
|
||||||
<li><a href="#org1b1656a">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org569f0ce">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgdaed086">6.1.8. Performance…</a></li>
|
<li><a href="#orgf823320">6.1.8. Performance…</a></li>
|
||||||
<li><a href="#orgd8fa8c5">6.1.9. Test</a></li>
|
<li><a href="#org45bf8e4">6.1.9. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0530f36">7. End of files</a></li>
|
<li><a href="#org8efff05">7. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8a08adc" class="outline-2">
|
<div id="outline-container-org45d6673" class="outline-2">
|
||||||
<h2 id="org8a08adc"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="org45d6673"><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-org7d2c909" class="outline-2">
|
<div id="outline-container-orged23953" class="outline-2">
|
||||||
<h2 id="org7d2c909"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="orged23953"><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-org08be6de" class="outline-3">
|
<div id="outline-container-org73e5ca5" class="outline-3">
|
||||||
<h3 id="org08be6de"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
<h3 id="org73e5ca5"><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-orgc58d901" class="outline-4">
|
<div id="outline-container-org5940bb6" class="outline-4">
|
||||||
<h4 id="orgc58d901"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
<h4 id="org5940bb6"><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-orgfe0b6a2" class="outline-4">
|
<div id="outline-container-org4da8f9c" class="outline-4">
|
||||||
<h4 id="orgfe0b6a2"><span class="section-number-4">2.1.2</span> API</h4>
|
<h4 id="org4da8f9c"><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="org52c71b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2e844cf" 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-org3c26630" class="outline-4">
|
<div id="outline-container-org846f89f" class="outline-4">
|
||||||
<h4 id="org3c26630"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
<h4 id="org846f89f"><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-org43603f2" class="outline-4">
|
<div id="outline-container-org0087d98" class="outline-4">
|
||||||
<h4 id="org43603f2"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org0087d98"><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-org2c8d442" class="outline-5">
|
<div id="outline-container-org2ca5ccc" class="outline-5">
|
||||||
<h5 id="org2c8d442"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org2ca5ccc"><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-org18e3294" class="outline-4">
|
<div id="outline-container-org6c7589e" class="outline-4">
|
||||||
<h4 id="org18e3294"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org6c7589e"><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-org204e4d7" class="outline-4">
|
<div id="outline-container-org2a56e8c" class="outline-4">
|
||||||
<h4 id="org204e4d7"><span class="section-number-4">2.1.6</span> C sources</h4>
|
<h4 id="org2a56e8c"><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="org8623c90"><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="org5b5c0f6"><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="orgdc5c51c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orge37d872"><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="orgabe426e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org5aeb2b4"><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-org828743f" class="outline-4">
|
<div id="outline-container-org61f77ea" class="outline-4">
|
||||||
<h4 id="org828743f"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org61f77ea"><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-org668797c" class="outline-4">
|
<div id="outline-container-orge6b1a96" class="outline-4">
|
||||||
<h4 id="org668797c"><span class="section-number-4">2.1.8</span> Performance</h4>
|
<h4 id="orge6b1a96"><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-org3dae30d" class="outline-4">
|
<div id="outline-container-orgee46403" class="outline-4">
|
||||||
<h4 id="org3dae30d"><span class="section-number-4">2.1.9</span> Tests</h4>
|
<h4 id="orgee46403"><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-org051f94f" class="outline-2">
|
<div id="outline-container-orgf472913" class="outline-2">
|
||||||
<h2 id="org051f94f"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
<h2 id="orgf472913"><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-orgbf0e012" class="outline-3">
|
<div id="outline-container-org16c251e" class="outline-3">
|
||||||
<h3 id="orgbf0e012"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
<h3 id="org16c251e"><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-org1ef2567" class="outline-4">
|
<div id="outline-container-orgc5c24c9" class="outline-4">
|
||||||
<h4 id="org1ef2567"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
<h4 id="orgc5c24c9"><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-org72eb73f" class="outline-4">
|
<div id="outline-container-org32626ad" class="outline-4">
|
||||||
<h4 id="org72eb73f"><span class="section-number-4">3.1.2</span> API</h4>
|
<h4 id="org32626ad"><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="org2efded5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org091ce23" 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-orgfc922a3" class="outline-4">
|
<div id="outline-container-org45da99a" class="outline-4">
|
||||||
<h4 id="orgfc922a3"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
<h4 id="org45da99a"><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-org550b718" class="outline-4">
|
<div id="outline-container-org93480de" class="outline-4">
|
||||||
<h4 id="org550b718"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org93480de"><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-orgdcfc905" class="outline-5">
|
<div id="outline-container-orgaba3759" class="outline-5">
|
||||||
<h5 id="orgdcfc905"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orgaba3759"><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-orgf39639a" class="outline-4">
|
<div id="outline-container-org7a1746c" class="outline-4">
|
||||||
<h4 id="orgf39639a"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org7a1746c"><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-org663426e" class="outline-4">
|
<div id="outline-container-orgbe2b67b" class="outline-4">
|
||||||
<h4 id="org663426e"><span class="section-number-4">3.1.6</span> C sources</h4>
|
<h4 id="orgbe2b67b"><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="orgf656fb1"><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="org06f1324"><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="org5b182ce"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgeecf861"><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="org1c9d645"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org0d62bff"><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-org96ca308" class="outline-4">
|
<div id="outline-container-org3d25f64" class="outline-4">
|
||||||
<h4 id="org96ca308"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org3d25f64"><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-orgaedd3e7" class="outline-4">
|
<div id="outline-container-org7bdfd14" class="outline-4">
|
||||||
<h4 id="orgaedd3e7"><span class="section-number-4">3.1.8</span> Performance</h4>
|
<h4 id="org7bdfd14"><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-org9bd2c4c" class="outline-2">
|
<div id="outline-container-org88ff4a5" class="outline-2">
|
||||||
<h2 id="org9bd2c4c"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
<h2 id="org88ff4a5"><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-org326f491" class="outline-3">
|
<div id="outline-container-org46e844a" class="outline-3">
|
||||||
<h3 id="org326f491"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
<h3 id="org46e844a"><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-orgc42d3fd" class="outline-4">
|
<div id="outline-container-orgd2c78d5" class="outline-4">
|
||||||
<h4 id="orgc42d3fd"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
<h4 id="orgd2c78d5"><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-orge5a41ec" class="outline-4">
|
<div id="outline-container-orgb1acb1e" class="outline-4">
|
||||||
<h4 id="orge5a41ec"><span class="section-number-4">4.1.2</span> API</h4>
|
<h4 id="orgb1acb1e"><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="orgc6ac596" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org33975f1" 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-orgd48e897" class="outline-4">
|
<div id="outline-container-org2c3ad99" class="outline-4">
|
||||||
<h4 id="orgd48e897"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
<h4 id="org2c3ad99"><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-org9868a0a" class="outline-4">
|
<div id="outline-container-org2e8a5b7" class="outline-4">
|
||||||
<h4 id="org9868a0a"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org2e8a5b7"><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-orgfff5c06" class="outline-5">
|
<div id="outline-container-org9724533" class="outline-5">
|
||||||
<h5 id="orgfff5c06"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org9724533"><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-orgfc51b05" class="outline-4">
|
<div id="outline-container-orgfa89bb2" class="outline-4">
|
||||||
<h4 id="orgfc51b05"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgfa89bb2"><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-org88b8827" class="outline-4">
|
<div id="outline-container-org3887448" class="outline-4">
|
||||||
<h4 id="org88b8827"><span class="section-number-4">4.1.6</span> C sources</h4>
|
<h4 id="org3887448"><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="orgcd7eeef"><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="orge1806fa"><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-org3500002" class="outline-4">
|
<div id="outline-container-orgdc142e4" class="outline-4">
|
||||||
<h4 id="org3500002"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgdc142e4"><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-orgabf4541" class="outline-4">
|
<div id="outline-container-orgbce257b" class="outline-4">
|
||||||
<h4 id="orgabf4541"><span class="section-number-4">4.1.8</span> Performance</h4>
|
<h4 id="orgbce257b"><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-org5edf0a9" class="outline-4">
|
<div id="outline-container-org83f665d" class="outline-4">
|
||||||
<h4 id="org5edf0a9"><span class="section-number-4">4.1.9</span> Tests</h4>
|
<h4 id="org83f665d"><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-orge8cc25c" class="outline-2">
|
<div id="outline-container-org84ffca6" class="outline-2">
|
||||||
<h2 id="orge8cc25c"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
<h2 id="org84ffca6"><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-org88569ba" class="outline-3">
|
<div id="outline-container-orgac5a26f" class="outline-3">
|
||||||
<h3 id="org88569ba"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
<h3 id="orgac5a26f"><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-org775cc05" class="outline-4">
|
<div id="outline-container-orgef0298a" class="outline-4">
|
||||||
<h4 id="org775cc05"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
<h4 id="orgef0298a"><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-orgf7956b2" class="outline-4">
|
<div id="outline-container-org9388f9c" class="outline-4">
|
||||||
<h4 id="orgf7956b2"><span class="section-number-4">5.1.2</span> API</h4>
|
<h4 id="org9388f9c"><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="orgc1bbd65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org389111f" 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-org13f302b" class="outline-4">
|
<div id="outline-container-org78b3903" class="outline-4">
|
||||||
<h4 id="org13f302b"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
<h4 id="org78b3903"><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-orgd6b5007" class="outline-4">
|
<div id="outline-container-orgbaab57e" class="outline-4">
|
||||||
<h4 id="orgd6b5007"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgbaab57e"><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-org7dca9ab" class="outline-5">
|
<div id="outline-container-orga085112" class="outline-5">
|
||||||
<h5 id="org7dca9ab"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orga085112"><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-org539f8f3" class="outline-4">
|
<div id="outline-container-org690414b" class="outline-4">
|
||||||
<h4 id="org539f8f3"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org690414b"><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-org11be18b" class="outline-4">
|
<div id="outline-container-org4c8607a" class="outline-4">
|
||||||
<h4 id="org11be18b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
<h4 id="org4c8607a"><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="org286a66a"><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="org6d85d74"><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-org0021949" class="outline-4">
|
<div id="outline-container-org8259bd7" class="outline-4">
|
||||||
<h4 id="org0021949"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org8259bd7"><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-orgd7f5aa5" class="outline-4">
|
<div id="outline-container-org41591f8" class="outline-4">
|
||||||
<h4 id="orgd7f5aa5"><span class="section-number-4">5.1.8</span> Performance</h4>
|
<h4 id="org41591f8"><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-org1f94b83" class="outline-4">
|
<div id="outline-container-org2862195" class="outline-4">
|
||||||
<h4 id="org1f94b83"><span class="section-number-4">5.1.9</span> Tests</h4>
|
<h4 id="org2862195"><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-orgdf2e08b" class="outline-2">
|
<div id="outline-container-orgc68d048" class="outline-2">
|
||||||
<h2 id="orgdf2e08b"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
<h2 id="orgc68d048"><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-orgc6537f5" class="outline-3">
|
<div id="outline-container-org170c590" class="outline-3">
|
||||||
<h3 id="orgc6537f5"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
<h3 id="org170c590"><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-org0cec996" class="outline-4">
|
<div id="outline-container-org0a75e6f" class="outline-4">
|
||||||
<h4 id="org0cec996"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
<h4 id="org0a75e6f"><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-orgf322109" class="outline-4">
|
<div id="outline-container-orgaa7dec4" class="outline-4">
|
||||||
<h4 id="orgf322109"><span class="section-number-4">6.1.2</span> API</h4>
|
<h4 id="orgaa7dec4"><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="org479709c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org16f94e6" 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-org76a01d9" class="outline-4">
|
<div id="outline-container-orgfef3ffd" class="outline-4">
|
||||||
<h4 id="org76a01d9"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
<h4 id="orgfef3ffd"><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-org93344c0" class="outline-4">
|
<div id="outline-container-org3cb8ade" class="outline-4">
|
||||||
<h4 id="org93344c0"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org3cb8ade"><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-org018ccbf" class="outline-5">
|
<div id="outline-container-org1b92c41" class="outline-5">
|
||||||
<h5 id="org018ccbf"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="org1b92c41"><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-org74d5b8d" class="outline-4">
|
<div id="outline-container-org333854a" class="outline-4">
|
||||||
<h4 id="org74d5b8d"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org333854a"><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-org40325f3" class="outline-4">
|
<div id="outline-container-orge6e4428" class="outline-4">
|
||||||
<h4 id="org40325f3"><span class="section-number-4">6.1.6</span> C source</h4>
|
<h4 id="orge6e4428"><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="orga4422be"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org21eddb2"><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-org1b1656a" class="outline-4">
|
<div id="outline-container-org569f0ce" class="outline-4">
|
||||||
<h4 id="org1b1656a"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org569f0ce"><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-orgdaed086" class="outline-4">
|
<div id="outline-container-orgf823320" class="outline-4">
|
||||||
<h4 id="orgdaed086"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
<h4 id="orgf823320"><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-orgd8fa8c5" class="outline-4">
|
<div id="outline-container-org45bf8e4" class="outline-4">
|
||||||
<h4 id="orgd8fa8c5"><span class="section-number-4">6.1.9</span> Test</h4>
|
<h4 id="org45bf8e4"><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-org0530f36" class="outline-2">
|
<div id="outline-container-org8efff05" class="outline-2">
|
||||||
<h2 id="org0530f36"><span class="section-number-2">7</span> End of files</h2>
|
<h2 id="org8efff05"><span class="section-number-2">7</span> End of files</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org0581c99">1. CHBrClF</a>
|
<li><a href="#org6ae6eb0">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf43c0b2">1.1. XYZ coordinates</a></li>
|
<li><a href="#orga35d3e1">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org92dc257">1.2. Atomic basis set</a></li>
|
<li><a href="#org3f824c5">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#org5302e54">1.3. Molecular orbitals</a></li>
|
<li><a href="#orgcbb7901">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#orgbca790c">1.4. Electron coordinates</a></li>
|
<li><a href="#org9b58ae5">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org632c565">2. N2</a>
|
<li><a href="#orgf86a8a4">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcab50a8">2.1. XYZ coordinates</a></li>
|
<li><a href="#orgca87eb9">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orgd06d5a9">2.2. Electron coordinates</a></li>
|
<li><a href="#org8493cf7">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#org2da9a4d">2.3. Jastrow related data</a></li>
|
<li><a href="#orgf176804">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0581c99" class="outline-2">
|
<div id="outline-container-org6ae6eb0" class="outline-2">
|
||||||
<h2 id="org0581c99"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="org6ae6eb0"><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-orgf43c0b2" class="outline-3">
|
<div id="outline-container-orga35d3e1" class="outline-3">
|
||||||
<h3 id="orgf43c0b2"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="orga35d3e1"><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-org92dc257" class="outline-3">
|
<div id="outline-container-org3f824c5" class="outline-3">
|
||||||
<h3 id="org92dc257"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org3f824c5"><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-org5302e54" class="outline-3">
|
<div id="outline-container-orgcbb7901" class="outline-3">
|
||||||
<h3 id="org5302e54"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="orgcbb7901"><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-orgbca790c" class="outline-3">
|
<div id="outline-container-org9b58ae5" class="outline-3">
|
||||||
<h3 id="orgbca790c"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org9b58ae5"><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-org632c565" class="outline-2">
|
<div id="outline-container-orgf86a8a4" class="outline-2">
|
||||||
<h2 id="org632c565"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="orgf86a8a4"><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-orgcab50a8" class="outline-3">
|
<div id="outline-container-orgca87eb9" class="outline-3">
|
||||||
<h3 id="orgcab50a8"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="orgca87eb9"><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-orgd06d5a9" class="outline-3">
|
<div id="outline-container-org8493cf7" class="outline-3">
|
||||||
<h3 id="orgd06d5a9"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="org8493cf7"><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-org2da9a4d" class="outline-3">
|
<div id="outline-container-orgf176804" class="outline-3">
|
||||||
<h3 id="org2da9a4d"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="orgf176804"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
This test is mainly for the Jastrow factor and was supplied by
|
||||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org08b8dfd">1. Local functions</a>
|
<li><a href="#org6502742">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc8ae2ed">1.1. Open file</a></li>
|
<li><a href="#org5dfe66d">1.1. Open file</a></li>
|
||||||
<li><a href="#org1f5dd94">1.2. Electron</a></li>
|
<li><a href="#org5b51388">1.2. Electron</a></li>
|
||||||
<li><a href="#org87862e0">1.3. Nucleus</a>
|
<li><a href="#org284f025">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org19df5f2">1.3.1. Number of nuclei</a></li>
|
<li><a href="#org55c0f8b">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#org92971e8">1.3.2. Nuclear charges</a></li>
|
<li><a href="#org9851a64">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#org0ee6cd1">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#org84ce8e8">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3e83a3e">1.4. Basis set and AOs</a>
|
<li><a href="#org213a1df">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org074738b">1.4.1. Basis set type</a></li>
|
<li><a href="#orgadfcd70">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#orgfef2742">1.4.2. Number of shells</a></li>
|
<li><a href="#org5d35809">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#org96fd891">1.4.3. Number of primitives</a></li>
|
<li><a href="#org84cbab6">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#org997f323">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#org04f9811">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#orgbddea69">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#org6a33c78">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#orgbbd8d2d">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#org9669260">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#orgac30c10">1.4.7. Angular momentum</a></li>
|
<li><a href="#orga3d7ed1">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#orgf6b1b54">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org310ab86">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#orgf6a4ad6">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#org2f90263">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#org3149dc3">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#org2eddd5b">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#orge47ff46">1.4.11. Exponents</a></li>
|
<li><a href="#orgcedb932">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#orgaba4fc3">1.4.12. Coefficients</a></li>
|
<li><a href="#orgc84746d">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#orge325ec3">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#org3f29cf5">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org870ccdb">1.4.14. AO Normalization</a></li>
|
<li><a href="#orgfa00a14">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org190bbbc">1.5. Molecular orbitals</a>
|
<li><a href="#orgb83e9a6">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0b8b624">1.5.1. Number of MOs</a></li>
|
<li><a href="#org1b586d7">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#orga7d804e">1.5.2. MO coefficients</a></li>
|
<li><a href="#org86b1de8">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org310a47c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org5a530ce">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org71c4792">2. Read everything</a></li>
|
<li><a href="#org00b9d9f">2. Read everything</a></li>
|
||||||
<li><a href="#org70787f4">3. Test</a>
|
<li><a href="#org582024d">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd344cab">3.0.1. Electrons</a></li>
|
<li><a href="#org076bc4c">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org553da2d">3.0.2. Nuclei</a></li>
|
<li><a href="#orga413c27">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#orgafeec05">3.0.3. Atomic basis</a></li>
|
<li><a href="#orge7564a9">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#org2704f2f">3.0.4. MO Basis</a></li>
|
<li><a href="#org56df46b">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-org08b8dfd" class="outline-2">
|
<div id="outline-container-org6502742" class="outline-2">
|
||||||
<h2 id="org08b8dfd"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org6502742"><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-orgc8ae2ed" class="outline-3">
|
<div id="outline-container-org5dfe66d" class="outline-3">
|
||||||
<h3 id="orgc8ae2ed"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="org5dfe66d"><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-org1f5dd94" class="outline-3">
|
<div id="outline-container-org5b51388" class="outline-3">
|
||||||
<h3 id="org1f5dd94"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="org5b51388"><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-org87862e0" class="outline-3">
|
<div id="outline-container-org284f025" class="outline-3">
|
||||||
<h3 id="org87862e0"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org284f025"><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-org19df5f2" class="outline-4">
|
<div id="outline-container-org55c0f8b" class="outline-4">
|
||||||
<h4 id="org19df5f2"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="org55c0f8b"><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-org92971e8" class="outline-4">
|
<div id="outline-container-org9851a64" class="outline-4">
|
||||||
<h4 id="org92971e8"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="org9851a64"><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-org0ee6cd1" class="outline-4">
|
<div id="outline-container-org84ce8e8" class="outline-4">
|
||||||
<h4 id="org0ee6cd1"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="org84ce8e8"><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-org3e83a3e" class="outline-3">
|
<div id="outline-container-org213a1df" class="outline-3">
|
||||||
<h3 id="org3e83a3e"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org213a1df"><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-org074738b" class="outline-4">
|
<div id="outline-container-orgadfcd70" class="outline-4">
|
||||||
<h4 id="org074738b"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="orgadfcd70"><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-orgfef2742" class="outline-4">
|
<div id="outline-container-org5d35809" class="outline-4">
|
||||||
<h4 id="orgfef2742"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="org5d35809"><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-org96fd891" class="outline-4">
|
<div id="outline-container-org84cbab6" class="outline-4">
|
||||||
<h4 id="org96fd891"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org84cbab6"><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-org997f323" class="outline-4">
|
<div id="outline-container-org04f9811" class="outline-4">
|
||||||
<h4 id="org997f323"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="org04f9811"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-4">
|
<div class="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbddea69" class="outline-4">
|
<div id="outline-container-org6a33c78" class="outline-4">
|
||||||
<h4 id="orgbddea69"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="org6a33c78"><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-orgbbd8d2d" class="outline-4">
|
<div id="outline-container-org9669260" class="outline-4">
|
||||||
<h4 id="orgbbd8d2d"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="org9669260"><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-orgac30c10" class="outline-4">
|
<div id="outline-container-orga3d7ed1" class="outline-4">
|
||||||
<h4 id="orgac30c10"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="orga3d7ed1"><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-orgf6b1b54" class="outline-4">
|
<div id="outline-container-org310ab86" class="outline-4">
|
||||||
<h4 id="orgf6b1b54"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org310ab86"><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-orgf6a4ad6" class="outline-4">
|
<div id="outline-container-org2f90263" class="outline-4">
|
||||||
<h4 id="orgf6a4ad6"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="org2f90263"><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-org3149dc3" class="outline-4">
|
<div id="outline-container-org2eddd5b" class="outline-4">
|
||||||
<h4 id="org3149dc3"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="org2eddd5b"><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-orge47ff46" class="outline-4">
|
<div id="outline-container-orgcedb932" class="outline-4">
|
||||||
<h4 id="orge47ff46"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="orgcedb932"><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-orgaba4fc3" class="outline-4">
|
<div id="outline-container-orgc84746d" class="outline-4">
|
||||||
<h4 id="orgaba4fc3"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="orgc84746d"><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-orge325ec3" class="outline-4">
|
<div id="outline-container-org3f29cf5" class="outline-4">
|
||||||
<h4 id="orge325ec3"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="org3f29cf5"><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-org870ccdb" class="outline-4">
|
<div id="outline-container-orgfa00a14" class="outline-4">
|
||||||
<h4 id="org870ccdb"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="orgfa00a14"><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-org190bbbc" class="outline-3">
|
<div id="outline-container-orgb83e9a6" class="outline-3">
|
||||||
<h3 id="org190bbbc"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="orgb83e9a6"><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-org0b8b624" class="outline-4">
|
<div id="outline-container-org1b586d7" class="outline-4">
|
||||||
<h4 id="org0b8b624"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="org1b586d7"><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-orga7d804e" class="outline-4">
|
<div id="outline-container-org86b1de8" class="outline-4">
|
||||||
<h4 id="orga7d804e"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="org86b1de8"><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-org310a47c" class="outline-3">
|
<div id="outline-container-org5a530ce" class="outline-3">
|
||||||
<h3 id="org310a47c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org5a530ce"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org71c4792" class="outline-2">
|
<div id="outline-container-org00b9d9f" class="outline-2">
|
||||||
<h2 id="org71c4792"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="org00b9d9f"><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-org70787f4" class="outline-2">
|
<div id="outline-container-org582024d" class="outline-2">
|
||||||
<h2 id="org70787f4"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="org582024d"><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-orgd344cab" class="outline-4">
|
<div id="outline-container-org076bc4c" class="outline-4">
|
||||||
<h4 id="orgd344cab"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="org076bc4c"><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-org553da2d" class="outline-4">
|
<div id="outline-container-orga413c27" class="outline-4">
|
||||||
<h4 id="org553da2d"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="orga413c27"><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-orgafeec05" class="outline-4">
|
<div id="outline-container-orge7564a9" class="outline-4">
|
||||||
<h4 id="orgafeec05"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="orge7564a9"><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-org2704f2f" class="outline-4">
|
<div id="outline-container-org56df46b" class="outline-4">
|
||||||
<h4 id="org2704f2f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="org56df46b"><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: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-11-30 Thu 00:23 -->
|
<!-- 2023-11-30 Thu 11:57 -->
|
||||||
<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="#org92de61f">1. Verificarlo probes</a>
|
<li><a href="#orgca1aa3a">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org696c2d5">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org20d5f26">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#orge315ab3">1.2. Standard probe, without check</a></li>
|
<li><a href="#org323230c">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#orgcadfece">1.3. Probe with absolute check</a></li>
|
<li><a href="#org18f7529">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#orgde808da">1.4. Probe with relative check</a></li>
|
<li><a href="#orgd6cf84d">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#orgc10e8ad">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#orga6b18ed">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="#org83ba8fd">2. Fortran wrappers</a></li>
|
<li><a href="#org89a90fd">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org92de61f" class="outline-2">
|
<div id="outline-container-orgca1aa3a" class="outline-2">
|
||||||
<h2 id="org92de61f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="orgca1aa3a"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This file contains utility functions to enable the Verificarlo
|
This file contains utility functions to enable the Verificarlo
|
||||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org696c2d5" class="outline-3">
|
<div id="outline-container-org20d5f26" class="outline-3">
|
||||||
<h3 id="org696c2d5"><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="org20d5f26"><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-orge315ab3" class="outline-3">
|
<div id="outline-container-org323230c" class="outline-3">
|
||||||
<h3 id="orge315ab3"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org323230c"><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-orgcadfece" class="outline-3">
|
<div id="outline-container-org18f7529" class="outline-3">
|
||||||
<h3 id="orgcadfece"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org18f7529"><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-orgde808da" class="outline-3">
|
<div id="outline-container-orgd6cf84d" class="outline-3">
|
||||||
<h3 id="orgde808da"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="orgd6cf84d"><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-orgc10e8ad" class="outline-3">
|
<div id="outline-container-orga6b18ed" class="outline-3">
|
||||||
<h3 id="orgc10e8ad"><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="orga6b18ed"><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-org83ba8fd" class="outline-2">
|
<div id="outline-container-org89a90fd" class="outline-2">
|
||||||
<h2 id="org83ba8fd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="org89a90fd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||||
@ -672,7 +672,7 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-11-30 Thu 00:23</p>
|
<p class="date">Created: 2023-11-30 Thu 11:57</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