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<!-- 2023-01-30 Mon 07:58 -->
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<!-- 2023-01-30 Mon 15:27 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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<title>QMCkl source code documentation</title>
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@ -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: 2023-01-30 Mon 07:58</p>
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<p class="date">Created: 2023-01-30 Mon 15:27</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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qmckl.html
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<head>
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<head>
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<!-- 2023-01-30 Mon 07:58 -->
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<!-- 2023-01-30 Mon 15:27 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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<title>Introduction</title>
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@ -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="#org33dfff2">1. Installing QMCkl</a>
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<li><a href="#org9f4d891">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgd5104ea">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#orga562611">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org5363c82">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#org6558e5f">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="#org77c0aa2">2. Using QMCkl</a></li>
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<li><a href="#org020e106">2. Using QMCkl</a></li>
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<li><a href="#orgf2bf854">3. Developing in QMCkl</a>
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<li><a href="#orgc9337ef">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org31efaf5">3.1. Literate programming</a></li>
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<li><a href="#org2b58821">3.1. Literate programming</a></li>
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<li><a href="#org449860c">3.2. Source code editing</a></li>
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<li><a href="#orgd003e93">3.2. Source code editing</a></li>
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<li><a href="#org0954602">3.3. Choice of the programming language</a></li>
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<li><a href="#org5c26e23">3.3. Choice of the programming language</a></li>
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<li><a href="#org9706365">3.4. Coding rules</a></li>
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<li><a href="#org9bb4840">3.4. Coding rules</a></li>
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<li><a href="#org292ed6c">3.5. Design of the library</a></li>
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<li><a href="#org7f736a7">3.5. Design of the library</a></li>
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<li><a href="#orgeb419c5">3.6. Naming conventions</a></li>
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<li><a href="#orgc483925">3.6. Naming conventions</a></li>
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<li><a href="#org34ebb0e">3.7. Application programming interface</a></li>
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<li><a href="#org8a3184b">3.7. Application programming interface</a></li>
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<li><a href="#org9d70dd9">3.8. Global state</a></li>
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<li><a href="#orgf4ff37c">3.8. Global state</a></li>
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<li><a href="#orgfd129f9">3.9. Headers</a></li>
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<li><a href="#org9c785a2">3.9. Headers</a></li>
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<li><a href="#org7f0c090">3.10. Low-level functions</a></li>
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<li><a href="#org67a9c67">3.10. Low-level functions</a></li>
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<li><a href="#orgb21255b">3.11. High-level functions</a></li>
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<li><a href="#orgc589cd1">3.11. High-level functions</a></li>
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<li><a href="#org47c77ea">3.12. Numerical precision</a></li>
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<li><a href="#org29cbf3e">3.12. Numerical precision</a></li>
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<li><a href="#org1efb6dc">3.13. Algorithms</a></li>
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<li><a href="#org0c88058">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-org33dfff2" class="outline-2">
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<div id="outline-container-org9f4d891" class="outline-2">
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<h2 id="org33dfff2"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="org9f4d891"><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-orgd5104ea" class="outline-3">
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<div id="outline-container-orga562611" class="outline-3">
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<h3 id="orgd5104ea"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="orga562611"><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-org5363c82" class="outline-3">
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<div id="outline-container-org6558e5f" class="outline-3">
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<h3 id="org5363c82"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="org6558e5f"><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-org77c0aa2" class="outline-2">
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<div id="outline-container-org020e106" class="outline-2">
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<h2 id="org77c0aa2"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="org020e106"><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-orgf2bf854" class="outline-2">
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<div id="outline-container-orgc9337ef" class="outline-2">
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<h2 id="orgf2bf854"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="orgc9337ef"><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-org31efaf5" class="outline-3">
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<div id="outline-container-org2b58821" class="outline-3">
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<h3 id="org31efaf5"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="org2b58821"><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-org449860c" class="outline-3">
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<div id="outline-container-orgd003e93" class="outline-3">
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<h3 id="org449860c"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="orgd003e93"><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-org0954602" class="outline-3">
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<div id="outline-container-org5c26e23" class="outline-3">
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<h3 id="org0954602"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="org5c26e23"><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-org9706365" class="outline-3">
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<div id="outline-container-org9bb4840" class="outline-3">
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<h3 id="org9706365"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="org9bb4840"><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-org292ed6c" class="outline-3">
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<div id="outline-container-org7f736a7" class="outline-3">
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<h3 id="org292ed6c"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="org7f736a7"><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-orgeb419c5" class="outline-3">
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<div id="outline-container-orgc483925" class="outline-3">
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<h3 id="orgeb419c5"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="orgc483925"><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 id="outline-container-org34ebb0e" class="outline-3">
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<div id="outline-container-org8a3184b" class="outline-3">
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<h3 id="org34ebb0e"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="org8a3184b"><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-org9d70dd9" class="outline-3">
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<div id="outline-container-orgf4ff37c" class="outline-3">
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<h3 id="org9d70dd9"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="orgf4ff37c"><span class="section-number-3">3.8</span> Global state</h3>
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||||||
<div class="outline-text-3" id="text-3-8">
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<div class="outline-text-3" id="text-3-8">
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<p>
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<p>
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Global variables should be avoided in the library, because it is
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Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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possible that one single program needs to use multiple instances
|
||||||
of the library. To solve this problem we propose to use a pointer
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of the library. To solve this problem we propose to use a pointer
|
||||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||||
<code>qmckl_context_create</code> function. The <a id="orgd62ae4b">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="orgc9499ae">=context=</a> contains the global
|
||||||
state of the library, and is used as the first argument of many
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state of the library, and is used as the first argument of many
|
||||||
QMCkl functions.
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QMCkl functions.
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</p>
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</p>
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||||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-orgfd129f9" class="outline-3">
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<div id="outline-container-org9c785a2" class="outline-3">
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<h3 id="orgfd129f9"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="org9c785a2"><span class="section-number-3">3.9</span> Headers</h3>
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||||||
<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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<p>
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<p>
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||||||
A single <code>qmckl.h</code> header to be distributed by the library
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A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org7f0c090" class="outline-3">
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<div id="outline-container-org67a9c67" class="outline-3">
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<h3 id="org7f0c090"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="org67a9c67"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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<p>
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<p>
|
||||||
Low-level functions are very simple functions which are leaves of
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Low-level functions are very simple functions which are leaves of
|
||||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
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<p>
|
<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="#orgd62ae4b"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#orgc9499ae"><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-orgb21255b" class="outline-3">
|
<div id="outline-container-orgc589cd1" class="outline-3">
|
||||||
<h3 id="orgb21255b"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="orgc589cd1"><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-org47c77ea" class="outline-3">
|
<div id="outline-container-org29cbf3e" class="outline-3">
|
||||||
<h3 id="org47c77ea"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org29cbf3e"><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="#orgd62ae4b"><code>context</code></a> variable.
|
specified in the <a href="#orgc9499ae"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1efb6dc" class="outline-3">
|
<div id="outline-container-org0c88058" class="outline-3">
|
||||||
<h3 id="org1efb6dc"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="org0c88058"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Atomic Orbitals</title>
|
<title>Atomic Orbitals</title>
|
||||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc766b01">1. Introduction</a></li>
|
<li><a href="#org9bde18c">1. Introduction</a></li>
|
||||||
<li><a href="#org37f961a">2. Context</a>
|
<li><a href="#orgfa6b543">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org54d09f7">2.1. Constant data</a>
|
<li><a href="#org6a29a59">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc182b25">2.1.1. Initialization functions</a>
|
<li><a href="#org9a35ad0">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga7d4b9f">2.1.1.1. C interface</a></li>
|
<li><a href="#orgd7831c7">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#orgdfae944">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#orgd0ca8d8">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org04718f8">2.1.2. Access functions</a>
|
<li><a href="#org69c030c">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org88b2adc">2.1.2.1. C interface</a></li>
|
<li><a href="#orgd243204">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#org923fd45">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#org8223563">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf47e7c4">2.2. Computed data</a>
|
<li><a href="#org14f6c5f">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc0403cf">2.2.1. After initialization</a></li>
|
<li><a href="#org484eb30">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#orgc4fb499">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#orgfc55282">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#org3bb0762">2.2.3. Access functions</a></li>
|
<li><a href="#org9d6642a">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org04b3fb9">3. Radial part</a>
|
<li><a href="#org3651632">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4dee104">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#orgd29d719">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org5f9eaf2">3.2. Computation of primitives</a></li>
|
<li><a href="#org6a8e4f7">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#orgd594f5f">3.3. Computation of shells</a></li>
|
<li><a href="#orgc31c31a">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2d71dad">4. Polynomial part</a>
|
<li><a href="#org811ac59">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org04dbaa8">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#org3bc1fee">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#orga508368">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#orgd85951c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3a23f9f">5. Combining radial and polynomial parts</a>
|
<li><a href="#org3535cd7">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga346a3a">5.1. Values only</a>
|
<li><a href="#orgc2a986d">5.1. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdbe439b">5.1.1. Unoptimized version</a></li>
|
<li><a href="#org89ad96e">5.1.1. Unoptimized version</a></li>
|
||||||
<li><a href="#orgd1b3804">5.1.2. HPC version</a></li>
|
<li><a href="#org9bfb7c9">5.1.2. HPC version</a></li>
|
||||||
<li><a href="#orgf0622fc">5.1.3. Interfaces</a></li>
|
<li><a href="#orgade22d1">5.1.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org399896c">5.2. Value, gradients, Laplacian</a>
|
<li><a href="#orgcf2e401">5.2. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4366c0f">5.2.1. Unoptimized version</a></li>
|
<li><a href="#orgde6837d">5.2.1. Unoptimized version</a></li>
|
||||||
<li><a href="#orgb620613">5.2.2. HPC version</a></li>
|
<li><a href="#orga6a75ef">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#orge09ea59">5.2.3. Interfaces</a></li>
|
<li><a href="#org244deb2">5.2.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc766b01" class="outline-2">
|
<div id="outline-container-org9bde18c" class="outline-2">
|
||||||
<h2 id="orgc766b01"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org9bde18c"><span class="section-number-2">1</span> Introduction</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37f961a" class="outline-2">
|
<div id="outline-container-orgfa6b543" class="outline-2">
|
||||||
<h2 id="org37f961a"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="orgfa6b543"><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-org54d09f7" class="outline-3">
|
<div id="outline-container-org6a29a59" class="outline-3">
|
||||||
<h3 id="org54d09f7"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org6a29a59"><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="org7f72256" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org91525f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -649,7 +649,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org415b1a2"><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="org958e7e4"><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>,
|
||||||
@ -686,7 +686,7 @@ For array variables, use the rule:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org0146e63"><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="orgaeac206"><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>);
|
||||||
|
|
||||||
@ -724,17 +724,17 @@ For array variables, use the rule:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc182b25" class="outline-4">
|
<div id="outline-container-org9a35ad0" class="outline-4">
|
||||||
<h4 id="orgc182b25"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="org9a35ad0"><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="#org37f961a">2</a>.
|
equal of larger than the value given in the table of section <a href="#orgfa6b543">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga7d4b9f" class="outline-5">
|
<div id="outline-container-orgd7831c7" class="outline-5">
|
||||||
<h5 id="orga7d4b9f"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="orgd7831c7"><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
|
||||||
@ -858,8 +858,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdfae944" class="outline-5">
|
<div id="outline-container-orgd0ca8d8" class="outline-5">
|
||||||
<h5 id="orgdfae944"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="orgd0ca8d8"><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>
|
||||||
@ -1042,17 +1042,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org04718f8" class="outline-4">
|
<div id="outline-container-org69c030c" class="outline-4">
|
||||||
<h4 id="org04718f8"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="org69c030c"><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="#org37f961a">2</a>.
|
equal of larger than the value given in the table of section <a href="#orgfa6b543">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org88b2adc" class="outline-5">
|
<div id="outline-container-orgd243204" class="outline-5">
|
||||||
<h5 id="org88b2adc"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="orgd243204"><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>
|
||||||
@ -1174,8 +1174,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org923fd45" class="outline-5">
|
<div id="outline-container-org8223563" class="outline-5">
|
||||||
<h5 id="org923fd45"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="org8223563"><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>
|
||||||
@ -1359,8 +1359,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf47e7c4" class="outline-3">
|
<div id="outline-container-org14f6c5f" class="outline-3">
|
||||||
<h3 id="orgf47e7c4"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org14f6c5f"><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:
|
||||||
@ -1435,8 +1435,8 @@ The following data is computed as described in the next sections:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc0403cf" class="outline-4">
|
<div id="outline-container-org484eb30" class="outline-4">
|
||||||
<h4 id="orgc0403cf"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org484eb30"><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
|
||||||
@ -1450,8 +1450,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc4fb499" class="outline-4">
|
<div id="outline-container-orgfc55282" class="outline-4">
|
||||||
<h4 id="orgc4fb499"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="orgfc55282"><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:
|
||||||
@ -1481,8 +1481,8 @@ which is a matrix-vector product.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3bb0762" class="outline-4">
|
<div id="outline-container-org9d6642a" class="outline-4">
|
||||||
<h4 id="org3bb0762"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="org9d6642a"><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>
|
||||||
@ -1495,7 +1495,7 @@ 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="#org5f9eaf2">3.2</a>.
|
See section <a href="#org6a8e4f7">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1508,7 +1508,7 @@ See section <a href="#org5f9eaf2">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="#orgd594f5f">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#orgc31c31a">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1522,7 +1522,7 @@ evaluated at the current coordinates. See section <a href="#orgd594f5f">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="#org3a23f9f">5</a>.
|
See section <a href="#org3535cd7">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1547,7 +1547,7 @@ 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="#org3a23f9f">5</a>.
|
the current coordinates. See section <a href="#org3535cd7">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1566,12 +1566,12 @@ Uses the given array to compute the value.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org04b3fb9" class="outline-2">
|
<div id="outline-container-org3651632" class="outline-2">
|
||||||
<h2 id="org04b3fb9"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="org3651632"><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-org4dee104" class="outline-3">
|
<div id="outline-container-orgd29d719" class="outline-3">
|
||||||
<h3 id="org4dee104"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="orgd29d719"><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
|
||||||
@ -1742,10 +1742,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5f9eaf2" class="outline-3">
|
<div id="outline-container-org6a8e4f7" class="outline-3">
|
||||||
<h3 id="org5f9eaf2"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org6a8e4f7"><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="orgcf243af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge17d2f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1904,10 +1904,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd594f5f" class="outline-3">
|
<div id="outline-container-orgc31c31a" class="outline-3">
|
||||||
<h3 id="orgd594f5f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="orgc31c31a"><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="orgf3dda6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0cf857a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2159,8 +2159,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d71dad" class="outline-2">
|
<div id="outline-container-org811ac59" class="outline-2">
|
||||||
<h2 id="org2d71dad"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="org811ac59"><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
|
||||||
@ -2180,8 +2180,8 @@ 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-org04dbaa8" class="outline-3">
|
<div id="outline-container-org3bc1fee" class="outline-3">
|
||||||
<h3 id="org04dbaa8"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org3bc1fee"><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>
|
||||||
@ -2193,7 +2193,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org20f3632" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc9a6c55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2331,8 +2331,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga508368" class="outline-3">
|
<div id="outline-container-orgd85951c" class="outline-3">
|
||||||
<h3 id="orga508368"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="orgd85951c"><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 \(\mathbf{R}_i\)
|
||||||
@ -2377,7 +2377,7 @@ 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="org45c0bb5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge1f034a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3156,18 +3156,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3a23f9f" class="outline-2">
|
<div id="outline-container-org3535cd7" class="outline-2">
|
||||||
<h2 id="org3a23f9f"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="org3535cd7"><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-orga346a3a" class="outline-3">
|
<div id="outline-container-orgc2a986d" class="outline-3">
|
||||||
<h3 id="orga346a3a"><span class="section-number-3">5.1</span> Values only</h3>
|
<h3 id="orgc2a986d"><span class="section-number-3">5.1</span> Values only</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgdbe439b" class="outline-4">
|
<div id="outline-container-org89ad96e" class="outline-4">
|
||||||
<h4 id="orgdbe439b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
<h4 id="org89ad96e"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<table id="org7d17461" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9dbc7ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3403,10 +3403,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd1b3804" class="outline-4">
|
<div id="outline-container-org9bfb7c9" class="outline-4">
|
||||||
<h4 id="orgd1b3804"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
<h4 id="org9bfb7c9"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<table id="orgb8d5056" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org974fa2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3564,8 +3564,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf0622fc" class="outline-4">
|
<div id="outline-container-orgade22d1" class="outline-4">
|
||||||
<h4 id="orgf0622fc"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
<h4 id="orgade22d1"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||||
@ -3614,14 +3614,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org399896c" class="outline-3">
|
<div id="outline-container-orgcf2e401" class="outline-3">
|
||||||
<h3 id="org399896c"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
<h3 id="orgcf2e401"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-5-2">
|
<div class="outline-text-3" id="text-5-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4366c0f" class="outline-4">
|
<div id="outline-container-orgde6837d" class="outline-4">
|
||||||
<h4 id="org4366c0f"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
<h4 id="orgde6837d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-1">
|
<div class="outline-text-4" id="text-5-2-1">
|
||||||
<table id="orga7f2065" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7782707" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3886,10 +3886,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb620613" class="outline-4">
|
<div id="outline-container-orga6a75ef" class="outline-4">
|
||||||
<h4 id="orgb620613"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="orga6a75ef"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-2">
|
<div class="outline-text-4" id="text-5-2-2">
|
||||||
<table id="orgce4dd82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org94c2266" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4048,8 +4048,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orge09ea59" class="outline-4">
|
<div id="outline-container-org244deb2" class="outline-4">
|
||||||
<h4 id="orge09ea59"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="org244deb2"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-3">
|
<div class="outline-text-4" id="text-5-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||||
@ -4101,7 +4101,7 @@ 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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
172
qmckl_blas.html
172
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>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>BLAS functions</title>
|
<title>BLAS functions</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="#orge196bb8">-</a></li>
|
<li><a href="#orgaddfb99">-</a></li>
|
||||||
<li><a href="#org0ae0747">1. Data types</a>
|
<li><a href="#orgbfb4936">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org99b09d3">1.1. Vector</a></li>
|
<li><a href="#orgac34d06">1.1. Vector</a></li>
|
||||||
<li><a href="#orgf9a89d1">1.2. Matrix</a></li>
|
<li><a href="#org011c883">1.2. Matrix</a></li>
|
||||||
<li><a href="#org7615961">1.3. Tensor</a></li>
|
<li><a href="#org5767fc1">1.3. Tensor</a></li>
|
||||||
<li><a href="#org1246e6b">1.4. Reshaping</a>
|
<li><a href="#org5c649d7">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcfa690e">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#orgbfd3ea0">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#orgf99b395">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#org5740e29">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#orgf365381">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org4e337a1">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#orga3ff951">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#org46e65b6">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#org0e59cbd">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#org35816d6">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#org40ad5bc">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#orgc88311a">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb7a9879">1.5. Access macros</a></li>
|
<li><a href="#orgbdd8e06">1.5. Access macros</a></li>
|
||||||
<li><a href="#org1660a1b">1.6. Set all elements</a>
|
<li><a href="#org50a7dc4">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org14da8ad">1.6.1. Vector</a></li>
|
<li><a href="#org30e58bc">1.6.1. Vector</a></li>
|
||||||
<li><a href="#org96eed93">1.6.2. Matrix</a></li>
|
<li><a href="#org2a0f995">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#orgbb03620">1.6.3. Tensor</a></li>
|
<li><a href="#org8cfc25c">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfbe7c10">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#org1dfeef9">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga83b9b6">2. Matrix operations</a>
|
<li><a href="#org0fccfaf">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc9d765c">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#org3e9d4ff">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#org792c85f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#org7d3c4dd">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#org8d4e31f">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org3282ff2">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#org484a3c4">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org1d71d82">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#org6ba6901">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#org091bba8">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgeda3cb5">2.5.1. C interface</a></li>
|
<li><a href="#org2cfb749">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org375705f">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#org5351948">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge196bb8" class="outline-2">
|
<div id="outline-container-orgaddfb99" class="outline-2">
|
||||||
<h2 id="orge196bb8">-</h2>
|
<h2 id="orgaddfb99">-</h2>
|
||||||
<div class="outline-text-2" id="text-orge196bb8">
|
<div class="outline-text-2" id="text-orgaddfb99">
|
||||||
<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
|
||||||
@ -407,12 +407,12 @@ are not intended to be passed to external codes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0ae0747" class="outline-2">
|
<div id="outline-container-orgbfb4936" class="outline-2">
|
||||||
<h2 id="org0ae0747"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="orgbfb4936"><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-org99b09d3" class="outline-3">
|
<div id="outline-container-orgac34d06" class="outline-3">
|
||||||
<h3 id="org99b09d3"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="orgac34d06"><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">
|
||||||
|
|
||||||
@ -466,8 +466,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9a89d1" class="outline-3">
|
<div id="outline-container-org011c883" class="outline-3">
|
||||||
<h3 id="orgf9a89d1"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org011c883"><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">
|
||||||
|
|
||||||
@ -527,8 +527,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7615961" class="outline-3">
|
<div id="outline-container-org5767fc1" class="outline-3">
|
||||||
<h3 id="org7615961"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="org5767fc1"><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">
|
||||||
|
|
||||||
@ -595,16 +595,16 @@ is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1246e6b" class="outline-3">
|
<div id="outline-container-org5c649d7" class="outline-3">
|
||||||
<h3 id="org1246e6b"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="org5c649d7"><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-orgcfa690e" class="outline-4">
|
<div id="outline-container-orgbfd3ea0" class="outline-4">
|
||||||
<h4 id="orgcfa690e"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="orgbfd3ea0"><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>
|
||||||
@ -620,8 +620,8 @@ Reshapes a vector into a matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf99b395" class="outline-4">
|
<div id="outline-container-org5740e29" class="outline-4">
|
||||||
<h4 id="orgf99b395"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="org5740e29"><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>
|
||||||
@ -637,8 +637,8 @@ Reshapes a vector into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf365381" class="outline-4">
|
<div id="outline-container-org4e337a1" class="outline-4">
|
||||||
<h4 id="orgf365381"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org4e337a1"><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>
|
||||||
@ -652,8 +652,8 @@ Reshapes a matrix into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga3ff951" class="outline-4">
|
<div id="outline-container-org46e65b6" class="outline-4">
|
||||||
<h4 id="orga3ff951"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="org46e65b6"><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>
|
||||||
@ -669,8 +669,8 @@ Reshapes a matrix into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0e59cbd" class="outline-4">
|
<div id="outline-container-org35816d6" class="outline-4">
|
||||||
<h4 id="org0e59cbd"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="org35816d6"><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>
|
||||||
@ -684,8 +684,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org40ad5bc" class="outline-4">
|
<div id="outline-container-orgc88311a" class="outline-4">
|
||||||
<h4 id="org40ad5bc"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="orgc88311a"><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>
|
||||||
@ -702,8 +702,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb7a9879" class="outline-3">
|
<div id="outline-container-orgbdd8e06" class="outline-3">
|
||||||
<h3 id="orgb7a9879"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="orgbdd8e06"><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
|
||||||
@ -727,12 +727,12 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1660a1b" class="outline-3">
|
<div id="outline-container-org50a7dc4" class="outline-3">
|
||||||
<h3 id="org1660a1b"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="org50a7dc4"><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-org14da8ad" class="outline-4">
|
<div id="outline-container-org30e58bc" class="outline-4">
|
||||||
<h4 id="org14da8ad"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="org30e58bc"><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>
|
||||||
@ -742,8 +742,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org96eed93" class="outline-4">
|
<div id="outline-container-org2a0f995" class="outline-4">
|
||||||
<h4 id="org96eed93"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="org2a0f995"><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>
|
||||||
@ -753,8 +753,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbb03620" class="outline-4">
|
<div id="outline-container-org8cfc25c" class="outline-4">
|
||||||
<h4 id="orgbb03620"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="org8cfc25c"><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>
|
||||||
@ -765,8 +765,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfbe7c10" class="outline-3">
|
<div id="outline-container-org1dfeef9" class="outline-3">
|
||||||
<h3 id="orgfbe7c10"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="org1dfeef9"><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>
|
||||||
@ -849,12 +849,12 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga83b9b6" class="outline-2">
|
<div id="outline-container-org0fccfaf" class="outline-2">
|
||||||
<h2 id="orga83b9b6"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org0fccfaf"><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-orgc9d765c" class="outline-3">
|
<div id="outline-container-org3e9d4ff" class="outline-3">
|
||||||
<h3 id="orgc9d765c"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="org3e9d4ff"><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:
|
||||||
@ -866,7 +866,7 @@ Matrix multiplication with a BLAS interface:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgf61a149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga6d7ed3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1025,8 +1025,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org792c85f" class="outline-3">
|
<div id="outline-container-org7d3c4dd" class="outline-3">
|
||||||
<h3 id="org792c85f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="org7d3c4dd"><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>
|
||||||
@ -1035,7 +1035,7 @@ 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="orgf4c2b95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd5a23ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1221,8 +1221,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8d4e31f" class="outline-3">
|
<div id="outline-container-org3282ff2" class="outline-3">
|
||||||
<h3 id="org8d4e31f"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org3282ff2"><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:
|
||||||
@ -1234,7 +1234,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgd304a71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8b51291" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1328,8 +1328,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org484a3c4" class="outline-3">
|
<div id="outline-container-org1d71d82" class="outline-3">
|
||||||
<h3 id="org484a3c4"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org1d71d82"><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
|
||||||
@ -1347,7 +1347,7 @@ 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="orgee889ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb850abc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1543,8 +1543,8 @@ determinant with the inverse:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6ba6901" class="outline-3">
|
<div id="outline-container-org091bba8" class="outline-3">
|
||||||
<h3 id="org6ba6901"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="org091bba8"><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>
|
||||||
@ -1554,7 +1554,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
|
|
||||||
<table id="orgeb80efc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6a2e646" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1676,13 +1676,13 @@ LAPACK library.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeda3cb5" class="outline-4">
|
<div id="outline-container-org2cfb749" class="outline-4">
|
||||||
<h4 id="orgeda3cb5"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="org2cfb749"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org375705f" class="outline-3">
|
<div id="outline-container-org5351948" class="outline-3">
|
||||||
<h3 id="org375705f"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org5351948"><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: \(A^\dagger_{ji} = A_{ij}\).
|
||||||
@ -1745,7 +1745,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:57 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Context</title>
|
<title>Context</title>
|
||||||
@ -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="#orga843137">1. Context handling</a>
|
<li><a href="#org6aaf8a0">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga446588">1.1. Data structure</a></li>
|
<li><a href="#org1eeb9bd">1.1. Data structure</a></li>
|
||||||
<li><a href="#org3edc10b">1.2. Creation</a></li>
|
<li><a href="#orgd93aff2">1.2. Creation</a></li>
|
||||||
<li><a href="#org1afda16">1.3. Locking</a></li>
|
<li><a href="#org1a7ae89">1.3. Locking</a></li>
|
||||||
<li><a href="#orga9ba4f4">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org442edaf">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org13b176f">1.5. Destroy</a></li>
|
<li><a href="#org49ae26e">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga843137" class="outline-2">
|
<div id="outline-container-org6aaf8a0" class="outline-2">
|
||||||
<h2 id="orga843137"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="org6aaf8a0"><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="orgfa8c85a"><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="orgb5909a7"><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-orga446588" class="outline-3">
|
<div id="outline-container-org1eeb9bd" class="outline-3">
|
||||||
<h3 id="orga446588"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org1eeb9bd"><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="#org3edc10b"><code>qmckl_context_create</code></a> <a href="#org13b176f"><code>qmckl_context_destroy</code></a> and <a href="#orga9ba4f4"><code>qmckl_context_copy</code></a>
|
<a href="#orgd93aff2"><code>qmckl_context_create</code></a> <a href="#org49ae26e"><code>qmckl_context_destroy</code></a> and <a href="#org442edaf"><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-org3edc10b" class="outline-3">
|
<div id="outline-container-orgd93aff2" class="outline-3">
|
||||||
<h3 id="org3edc10b"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgd93aff2"><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-org1afda16" class="outline-3">
|
<div id="outline-container-org1a7ae89" class="outline-3">
|
||||||
<h3 id="org1afda16"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="org1a7ae89"><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-orga9ba4f4" class="outline-3">
|
<div id="outline-container-org442edaf" class="outline-3">
|
||||||
<h3 id="orga9ba4f4"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org442edaf"><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-org13b176f" class="outline-3">
|
<div id="outline-container-org49ae26e" class="outline-3">
|
||||||
<h3 id="org13b176f"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org49ae26e"><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: 2023-01-30 Mon 07:57</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>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="#org8ccec6a">1. Context</a>
|
<li><a href="#org42d6a53">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb3e0574">1.1. Data structure</a></li>
|
<li><a href="#org0caa6df">1.1. Data structure</a></li>
|
||||||
<li><a href="#org8226cb1">1.2. Access functions</a></li>
|
<li><a href="#orge93b3e0">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgc7971a1">1.3. Initialization functions</a></li>
|
<li><a href="#org33942ae">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgc609ea0">1.4. Fortran Interfaces</a></li>
|
<li><a href="#orgc82a7bb">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#orge574300">1.5. Test</a></li>
|
<li><a href="#orgbd53475">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org36cda99">2. Computation</a>
|
<li><a href="#org284c70a">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org07354da">2.1. Determinant matrix</a>
|
<li><a href="#org9df21c6">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc99aacf">2.1.1. Get</a></li>
|
<li><a href="#orgab0f696">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgbb8878e">2.1.2. Provide</a></li>
|
<li><a href="#orgecb3a11">2.1.2. Provide</a></li>
|
||||||
<li><a href="#orgddb6a7c">2.1.3. Compute alpha</a></li>
|
<li><a href="#org494b0fa">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgca9f273">2.1.4. Compute beta</a></li>
|
<li><a href="#org6a9839e">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org717b063">2.1.5. Test</a></li>
|
<li><a href="#org4b7c993">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2aa5938">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#org9eca298">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbc15b55">2.2.1. Get</a></li>
|
<li><a href="#org1f8ca3f">2.2.1. Get</a></li>
|
||||||
<li><a href="#org3c28320">2.2.2. Provide</a></li>
|
<li><a href="#orgcfece1d">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org6e9efb4">2.2.3. Compute alpha</a></li>
|
<li><a href="#orga3cf1f3">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#org670e929">2.2.4. Compute beta</a></li>
|
<li><a href="#orgbfba093">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-org8ccec6a" class="outline-2">
|
<div id="outline-container-org42d6a53" class="outline-2">
|
||||||
<h2 id="org8ccec6a"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org42d6a53"><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-orgb3e0574" class="outline-3">
|
<div id="outline-container-org0caa6df" class="outline-3">
|
||||||
<h3 id="orgb3e0574"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org0caa6df"><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-org8226cb1" class="outline-3">
|
<div id="outline-container-orge93b3e0" class="outline-3">
|
||||||
<h3 id="org8226cb1"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orge93b3e0"><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-orgc7971a1" class="outline-3">
|
<div id="outline-container-org33942ae" class="outline-3">
|
||||||
<h3 id="orgc7971a1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org33942ae"><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-orgc609ea0" class="outline-3">
|
<div id="outline-container-orgc82a7bb" class="outline-3">
|
||||||
<h3 id="orgc609ea0"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="orgc82a7bb"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge574300" class="outline-3">
|
<div id="outline-container-orgbd53475" class="outline-3">
|
||||||
<h3 id="orge574300"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="orgbd53475"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org36cda99" class="outline-2">
|
<div id="outline-container-org284c70a" class="outline-2">
|
||||||
<h2 id="org36cda99"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org284c70a"><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-org07354da" class="outline-3">
|
<div id="outline-container-org9df21c6" class="outline-3">
|
||||||
<h3 id="org07354da"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org9df21c6"><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-orgc99aacf" class="outline-4">
|
<div id="outline-container-orgab0f696" class="outline-4">
|
||||||
<h4 id="orgc99aacf"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgab0f696"><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-orgbb8878e" class="outline-4">
|
<div id="outline-container-orgecb3a11" class="outline-4">
|
||||||
<h4 id="orgbb8878e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgecb3a11"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgddb6a7c" class="outline-4">
|
<div id="outline-container-org494b0fa" class="outline-4">
|
||||||
<h4 id="orgddb6a7c"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org494b0fa"><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="org7eec2ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4bae0fc" 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-orgca9f273" class="outline-4">
|
<div id="outline-container-org6a9839e" class="outline-4">
|
||||||
<h4 id="orgca9f273"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="org6a9839e"><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="orgb56adac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd3b68b0" 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-org717b063" class="outline-4">
|
<div id="outline-container-org4b7c993" class="outline-4">
|
||||||
<h4 id="org717b063"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="org4b7c993"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2aa5938" class="outline-3">
|
<div id="outline-container-org9eca298" class="outline-3">
|
||||||
<h3 id="org2aa5938"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="org9eca298"><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-orgbc15b55" class="outline-4">
|
<div id="outline-container-org1f8ca3f" class="outline-4">
|
||||||
<h4 id="orgbc15b55"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org1f8ca3f"><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-org3c28320" class="outline-4">
|
<div id="outline-container-orgcfece1d" class="outline-4">
|
||||||
<h4 id="org3c28320"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgcfece1d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e9efb4" class="outline-4">
|
<div id="outline-container-orga3cf1f3" class="outline-4">
|
||||||
<h4 id="org6e9efb4"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="orga3cf1f3"><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="org74f7446" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org11a602b" 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-org670e929" class="outline-4">
|
<div id="outline-container-orgbfba093" class="outline-4">
|
||||||
<h4 id="org670e929"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="orgbfba093"><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="orge787e5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org08d511a" 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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Inter-particle distances</title>
|
<title>Inter-particle distances</title>
|
||||||
@ -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="#orgf73d9b5">1. Squared distance</a>
|
<li><a href="#org89bb2f1">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb3040e7">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org54e521a">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge8f8660">1.1.1. Performance</a></li>
|
<li><a href="#org1bde6dd">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org22641fd">2. Distance</a>
|
<li><a href="#org8cf0876">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1533db0">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#orgaff893d">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfb6d389">2.1.1. Requirements</a></li>
|
<li><a href="#org515ddf7">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org31ecb36">2.1.2. C header</a></li>
|
<li><a href="#org5edb531">2.1.2. C header</a></li>
|
||||||
<li><a href="#org2205896">2.1.3. Source</a></li>
|
<li><a href="#orge47a3b0">2.1.3. Source</a></li>
|
||||||
<li><a href="#org7a3fa1d">2.1.4. Performance</a></li>
|
<li><a href="#org524d5bb">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd3ce0b4">3. Rescaled Distance</a>
|
<li><a href="#org8884289">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgedad48e">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org0cd2990">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4c7f926">3.1.1. Requirements</a></li>
|
<li><a href="#org0c65b2a">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgece75aa">3.1.2. C header</a></li>
|
<li><a href="#orgefc723a">3.1.2. C header</a></li>
|
||||||
<li><a href="#org7bafd01">3.1.3. Source</a></li>
|
<li><a href="#orgf0f5eaf">3.1.3. Source</a></li>
|
||||||
<li><a href="#org95e0cca">3.1.4. Performance</a></li>
|
<li><a href="#org6d84c6b">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc9e7699">4. Rescaled Distance Derivatives</a>
|
<li><a href="#org189abbf">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9a2fdc0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
<li><a href="#org1782fb1">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf73d9b5" class="outline-2">
|
<div id="outline-container-org89bb2f1" class="outline-2">
|
||||||
<h2 id="orgf73d9b5"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org89bb2f1"><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-orgb3040e7" class="outline-3">
|
<div id="outline-container-org54e521a" class="outline-3">
|
||||||
<h3 id="orgb3040e7"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org54e521a"><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="org41abf49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org03409e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -672,8 +672,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge8f8660" class="outline-4">
|
<div id="outline-container-org1bde6dd" class="outline-4">
|
||||||
<h4 id="orge8f8660"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="org1bde6dd"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||||
@ -683,12 +683,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org22641fd" class="outline-2">
|
<div id="outline-container-org8cf0876" class="outline-2">
|
||||||
<h2 id="org22641fd"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="org8cf0876"><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-org1533db0" class="outline-3">
|
<div id="outline-container-orgaff893d" class="outline-3">
|
||||||
<h3 id="org1533db0"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="orgaff893d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org5f59ab4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org351002b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfb6d389" class="outline-4">
|
<div id="outline-container-org515ddf7" class="outline-4">
|
||||||
<h4 id="orgfb6d389"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org515ddf7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org31ecb36" class="outline-4">
|
<div id="outline-container-org5edb531" class="outline-4">
|
||||||
<h4 id="org31ecb36"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="org5edb531"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2205896" class="outline-4">
|
<div id="outline-container-orge47a3b0" class="outline-4">
|
||||||
<h4 id="org2205896"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="orge47a3b0"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7a3fa1d" class="outline-4">
|
<div id="outline-container-org524d5bb" class="outline-4">
|
||||||
<h4 id="org7a3fa1d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org524d5bb"><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.
|
||||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd3ce0b4" class="outline-2">
|
<div id="outline-container-org8884289" class="outline-2">
|
||||||
<h2 id="orgd3ce0b4"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org8884289"><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-orgedad48e" class="outline-3">
|
<div id="outline-container-org0cd2990" class="outline-3">
|
||||||
<h3 id="orgedad48e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org0cd2990"><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
|
||||||
@ -1049,7 +1049,7 @@ 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="orga86916c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5db7a63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4c7f926" class="outline-4">
|
<div id="outline-container-org0c65b2a" class="outline-4">
|
||||||
<h4 id="org4c7f926"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org0c65b2a"><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>
|
||||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgece75aa" class="outline-4">
|
<div id="outline-container-orgefc723a" class="outline-4">
|
||||||
<h4 id="orgece75aa"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="orgefc723a"><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> (
|
||||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7bafd01" class="outline-4">
|
<div id="outline-container-orgf0f5eaf" class="outline-4">
|
||||||
<h4 id="org7bafd01"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="orgf0f5eaf"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org95e0cca" class="outline-4">
|
<div id="outline-container-org6d84c6b" class="outline-4">
|
||||||
<h4 id="org95e0cca"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org6d84c6b"><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.
|
||||||
@ -1379,12 +1379,12 @@ 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-orgc9e7699" class="outline-2">
|
<div id="outline-container-org189abbf" class="outline-2">
|
||||||
<h2 id="orgc9e7699"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="org189abbf"><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-org9a2fdc0" class="outline-3">
|
<div id="outline-container-org1782fb1" class="outline-3">
|
||||||
<h3 id="org9a2fdc0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
<h3 id="org1782fb1"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||||
@ -1451,7 +1451,7 @@ 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="org5752eca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge3c3013" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1789,7 +1789,7 @@ 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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Electrons</title>
|
<title>Electrons</title>
|
||||||
@ -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="#org81369a6">1. Context</a>
|
<li><a href="#orgbb99597">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge109fc9">1.1. Data structure</a></li>
|
<li><a href="#org37192b5">1.1. Data structure</a></li>
|
||||||
<li><a href="#org5b95ec6">1.2. Initialization functions</a></li>
|
<li><a href="#orgc80a58b">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org6c2143f">1.3. Access functions</a>
|
<li><a href="#org46e8fbd">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org627bf97">1.3.1. Number of electrons</a></li>
|
<li><a href="#orgf2269bc">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#orgbdeb76f">1.3.2. Number of walkers</a></li>
|
<li><a href="#org696bccc">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#orge673bd4">1.3.3. Electron coordinates</a></li>
|
<li><a href="#org4e00089">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb7184db">1.4. Test</a></li>
|
<li><a href="#orgdcfc4ba">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org79e7fd2">2. Computation</a>
|
<li><a href="#org5f1997f">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4a3fdc9">2.1. Electron-electron distances</a>
|
<li><a href="#orgc6d9fc8">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2acdb98">2.1.1. Get</a></li>
|
<li><a href="#org558568f">2.1.1. Get</a></li>
|
||||||
<li><a href="#org228e90d">2.1.2. Compute</a></li>
|
<li><a href="#orgb39aa21">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org39e906d">2.1.3. Test</a></li>
|
<li><a href="#org600a39b">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf348134">2.2. Electron-electron potential</a>
|
<li><a href="#org731ebba">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6d1e938">2.2.1. Get</a></li>
|
<li><a href="#org3746e9b">2.2.1. Get</a></li>
|
||||||
<li><a href="#org6290404">2.2.2. Compute</a></li>
|
<li><a href="#org94365c8">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgd13c94a">2.2.3. Test</a></li>
|
<li><a href="#orgf9e0b6d">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org408b898">2.3. Electron-nucleus distances</a>
|
<li><a href="#org5d2d379">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org788f301">2.3.1. Get</a></li>
|
<li><a href="#org259fd50">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgc23d10a">2.3.2. Compute</a></li>
|
<li><a href="#orgd61b96b">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org63e05a7">2.3.3. Test</a></li>
|
<li><a href="#orgfdb6655">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9a0944a">2.4. Electron-nucleus potential</a>
|
<li><a href="#org78820d2">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9dbb1a0">2.4.1. Get</a></li>
|
<li><a href="#org1238a57">2.4.1. Get</a></li>
|
||||||
<li><a href="#orga64fcce">2.4.2. Compute</a></li>
|
<li><a href="#org7214c72">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org1eba34c">2.4.3. Test</a></li>
|
<li><a href="#org2c1e5f1">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbed591a">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org5063866">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org81369a6" class="outline-2">
|
<div id="outline-container-orgbb99597" class="outline-2">
|
||||||
<h2 id="org81369a6"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgbb99597"><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-orge109fc9" class="outline-3">
|
<div id="outline-container-org37192b5" class="outline-3">
|
||||||
<h3 id="orge109fc9"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org37192b5"><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-org5b95ec6" class="outline-3">
|
<div id="outline-container-orgc80a58b" class="outline-3">
|
||||||
<h3 id="org5b95ec6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orgc80a58b"><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-org6c2143f" class="outline-3">
|
<div id="outline-container-org46e8fbd" class="outline-3">
|
||||||
<h3 id="org6c2143f"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="org46e8fbd"><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-org627bf97" class="outline-4">
|
<div id="outline-container-orgf2269bc" class="outline-4">
|
||||||
<h4 id="org627bf97"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="orgf2269bc"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbdeb76f" class="outline-4">
|
<div id="outline-container-org696bccc" class="outline-4">
|
||||||
<h4 id="orgbdeb76f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="org696bccc"><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-orge673bd4" class="outline-4">
|
<div id="outline-container-org4e00089" class="outline-4">
|
||||||
<h4 id="orge673bd4"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="org4e00089"><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
|
||||||
@ -761,8 +761,8 @@ current points.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb7184db" class="outline-3">
|
<div id="outline-container-orgdcfc4ba" class="outline-3">
|
||||||
<h3 id="orgb7184db"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgdcfc4ba"><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> */
|
||||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org79e7fd2" class="outline-2">
|
<div id="outline-container-org5f1997f" class="outline-2">
|
||||||
<h2 id="org79e7fd2"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org5f1997f"><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
|
||||||
@ -855,12 +855,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4a3fdc9" class="outline-3">
|
<div id="outline-container-orgc6d9fc8" class="outline-3">
|
||||||
<h3 id="org4a3fdc9"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="orgc6d9fc8"><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-org2acdb98" class="outline-4">
|
<div id="outline-container-org558568f" class="outline-4">
|
||||||
<h4 id="org2acdb98"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org558568f"><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>);
|
||||||
@ -869,10 +869,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org228e90d" class="outline-4">
|
<div id="outline-container-orgb39aa21" class="outline-4">
|
||||||
<h4 id="org228e90d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgb39aa21"><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="orgcdf042d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga6d176f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -977,8 +977,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org39e906d" class="outline-4">
|
<div id="outline-container-org600a39b" class="outline-4">
|
||||||
<h4 id="org39e906d"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org600a39b"><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>));
|
||||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf348134" class="outline-3">
|
<div id="outline-container-org731ebba" class="outline-3">
|
||||||
<h3 id="orgf348134"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="org731ebba"><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
|
||||||
@ -1031,8 +1031,8 @@ distance.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6d1e938" class="outline-4">
|
<div id="outline-container-org3746e9b" class="outline-4">
|
||||||
<h4 id="org6d1e938"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org3746e9b"><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>);
|
||||||
@ -1041,10 +1041,10 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6290404" class="outline-4">
|
<div id="outline-container-org94365c8" class="outline-4">
|
||||||
<h4 id="org6290404"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org94365c8"><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="org6357bd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga0aa882" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1160,8 +1160,8 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd13c94a" class="outline-4">
|
<div id="outline-container-orgf9e0b6d" class="outline-4">
|
||||||
<h4 id="orgd13c94a"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgf9e0b6d"><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];
|
||||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org408b898" class="outline-3">
|
<div id="outline-container-org5d2d379" class="outline-3">
|
||||||
<h3 id="org408b898"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="org5d2d379"><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-org788f301" class="outline-4">
|
<div id="outline-container-org259fd50" class="outline-4">
|
||||||
<h4 id="org788f301"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org259fd50"><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>);
|
||||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc23d10a" class="outline-4">
|
<div id="outline-container-orgd61b96b" class="outline-4">
|
||||||
<h4 id="orgc23d10a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="orgd61b96b"><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="orgdc3e0fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org23b404d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org63e05a7" class="outline-4">
|
<div id="outline-container-orgfdb6655" class="outline-4">
|
||||||
<h4 id="org63e05a7"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orgfdb6655"><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">
|
||||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9a0944a" class="outline-3">
|
<div id="outline-container-org78820d2" class="outline-3">
|
||||||
<h3 id="org9a0944a"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org78820d2"><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
|
||||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9dbb1a0" class="outline-4">
|
<div id="outline-container-org1238a57" class="outline-4">
|
||||||
<h4 id="org9dbb1a0"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org1238a57"><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>);
|
||||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga64fcce" class="outline-4">
|
<div id="outline-container-org7214c72" class="outline-4">
|
||||||
<h4 id="orga64fcce"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org7214c72"><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="orged56e2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8f3b44e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1eba34c" class="outline-4">
|
<div id="outline-container-org2c1e5f1" class="outline-4">
|
||||||
<h4 id="org1eba34c"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="org2c1e5f1"><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];
|
||||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbed591a" class="outline-3">
|
<div id="outline-container-org5063866" class="outline-3">
|
||||||
<h3 id="orgbed591a"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org5063866"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Error handling</title>
|
<title>Error handling</title>
|
||||||
@ -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="#org56f6322">-</a></li>
|
<li><a href="#orgeb04cca">-</a></li>
|
||||||
<li><a href="#orge3bad56">1. Decoding errors</a></li>
|
<li><a href="#org9e91123">1. Decoding errors</a></li>
|
||||||
<li><a href="#org7469cbb">2. Data structure in context</a></li>
|
<li><a href="#orgd8b5ea9">2. Data structure in context</a></li>
|
||||||
<li><a href="#org6b58de1">3. Updating errors in the context</a></li>
|
<li><a href="#org673e8a8">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org4e50ea2">4. Get the error</a></li>
|
<li><a href="#org79fafde">4. Get the error</a></li>
|
||||||
<li><a href="#org793be23">5. Failing</a></li>
|
<li><a href="#org54b5cf1">5. Failing</a></li>
|
||||||
<li><a href="#orgb337f2e">6. Last error</a>
|
<li><a href="#org739f5bb">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc81cdcb">6.1. Fortran inteface</a></li>
|
<li><a href="#orgbc91bc7">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9e60a48">7. Helper functions for debugging</a>
|
<li><a href="#orgbe7653c">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfbdf12f">7.1. Fortran inteface</a></li>
|
<li><a href="#org59dd25c">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org56f6322" class="outline-2">
|
<div id="outline-container-orgeb04cca" class="outline-2">
|
||||||
<h2 id="org56f6322">-</h2>
|
<h2 id="orgeb04cca">-</h2>
|
||||||
<div class="outline-text-2" id="text-org56f6322">
|
<div class="outline-text-2" id="text-orgeb04cca">
|
||||||
<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="org8aaebfe"><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="org909dcc5"><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="org93d8962" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf42c317" 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-orge3bad56" class="outline-2">
|
<div id="outline-container-org9e91123" class="outline-2">
|
||||||
<h2 id="orge3bad56"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org9e91123"><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-org7469cbb" class="outline-2">
|
<div id="outline-container-orgd8b5ea9" class="outline-2">
|
||||||
<h2 id="org7469cbb"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orgd8b5ea9"><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-org6b58de1" class="outline-2">
|
<div id="outline-container-org673e8a8" class="outline-2">
|
||||||
<h2 id="org6b58de1"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org673e8a8"><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-org4e50ea2" class="outline-2">
|
<div id="outline-container-org79fafde" class="outline-2">
|
||||||
<h2 id="org4e50ea2"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org79fafde"><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-org793be23" class="outline-2">
|
<div id="outline-container-org54b5cf1" class="outline-2">
|
||||||
<h2 id="org793be23"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org54b5cf1"><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-orgb337f2e" class="outline-2">
|
<div id="outline-container-org739f5bb" class="outline-2">
|
||||||
<h2 id="orgb337f2e"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org739f5bb"><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-orgc81cdcb" class="outline-3">
|
<div id="outline-container-orgbc91bc7" class="outline-3">
|
||||||
<h3 id="orgc81cdcb"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="orgbc91bc7"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e60a48" class="outline-2">
|
<div id="outline-container-orgbe7653c" class="outline-2">
|
||||||
<h2 id="org9e60a48"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="orgbe7653c"><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-orgfbdf12f" class="outline-3">
|
<div id="outline-container-org59dd25c" class="outline-3">
|
||||||
<h3 id="orgfbdf12f"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="org59dd25c"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Code examples</title>
|
<title>Code examples</title>
|
||||||
@ -346,27 +346,27 @@ 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="#orgf18df1e">1. Python</a>
|
<li><a href="#org4d07cb4">1. Python</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9abc8c8">1.1. Check numerically that MOs are orthonormal</a></li>
|
<li><a href="#org1437c54">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcf9ccaa">2. Fortran</a>
|
<li><a href="#org79dfe8e">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd08640c">2.1. Checking errors</a></li>
|
<li><a href="#orgcebfc34">2.1. Checking errors</a></li>
|
||||||
<li><a href="#org70fe844">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#orgadb4c03">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-orgf18df1e" class="outline-2">
|
<div id="outline-container-org4d07cb4" class="outline-2">
|
||||||
<h2 id="orgf18df1e"><span class="section-number-2">1</span> Python</h2>
|
<h2 id="org4d07cb4"><span class="section-number-2">1</span> Python</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9abc8c8" class="outline-3">
|
<div id="outline-container-org1437c54" class="outline-3">
|
||||||
<h3 id="org9abc8c8"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
<h3 id="org1437c54"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</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
|
||||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcf9ccaa" class="outline-2">
|
<div id="outline-container-org79dfe8e" class="outline-2">
|
||||||
<h2 id="orgcf9ccaa"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="org79dfe8e"><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-orgd08640c" class="outline-3">
|
<div id="outline-container-orgcebfc34" class="outline-3">
|
||||||
<h3 id="orgd08640c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="orgcebfc34"><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
|
||||||
@ -556,7 +556,7 @@ 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="orgbc12476"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="orgacd78eb"><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>
|
||||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org70fe844" class="outline-3">
|
<div id="outline-container-orgadb4c03" class="outline-3">
|
||||||
<h3 id="org70fe844"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="orgadb4c03"><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
|
||||||
@ -794,7 +794,7 @@ 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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
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>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>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="#orgec24fde">1. Context</a>
|
<li><a href="#org35877f5">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf3cc0fd">1.1. Data structure</a></li>
|
<li><a href="#org1947fba">1.1. Data structure</a></li>
|
||||||
<li><a href="#org9cd17bd">1.2. Access functions</a></li>
|
<li><a href="#orgdcf67ef">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9361f02">2. Computation</a>
|
<li><a href="#org7a3b065">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge77b44c">2.1. Kinetic energy</a>
|
<li><a href="#orgbeacb48">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0d24a51">2.1.1. Get</a></li>
|
<li><a href="#orgc4e18f6">2.1.1. Get</a></li>
|
||||||
<li><a href="#org1b95686">2.1.2. Provide</a></li>
|
<li><a href="#org87a7f4f">2.1.2. Provide</a></li>
|
||||||
<li><a href="#orgba07f57">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#org6faddd7">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#orgb01d7fa">2.1.4. Test</a></li>
|
<li><a href="#org7dff5ed">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1e997b3">2.2. Potential energy</a>
|
<li><a href="#orgad8f2af">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6da38f2">2.2.1. Get</a></li>
|
<li><a href="#orga789438">2.2.1. Get</a></li>
|
||||||
<li><a href="#org75730b6">2.2.2. Provide</a></li>
|
<li><a href="#orgd30c9a9">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org5f3f720">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org87fcf22">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#org498bc5d">2.2.4. Test</a></li>
|
<li><a href="#org1b59f44">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd259ec9">2.3. Local energy</a>
|
<li><a href="#org0f2fe33">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd78dec4">2.3.1. Get</a></li>
|
<li><a href="#orgd4d3107">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgf792709">2.3.2. Provide</a></li>
|
<li><a href="#org203fbde">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org078e936">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org0a5c813">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#org09eb483">2.3.4. Test</a></li>
|
<li><a href="#org0b397c1">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgff17d43">2.4. Drift vector</a>
|
<li><a href="#orgebdcaf7">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org71c9ee7">2.4.1. Get</a></li>
|
<li><a href="#orgb21ab18">2.4.1. Get</a></li>
|
||||||
<li><a href="#org702bc8d">2.4.2. Provide</a></li>
|
<li><a href="#orge017548">2.4.2. Provide</a></li>
|
||||||
<li><a href="#org653f2e9">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org2d62df0">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#org4e3a46c">2.4.4. Test</a></li>
|
<li><a href="#orgd865887">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-orgec24fde" class="outline-2">
|
<div id="outline-container-org35877f5" class="outline-2">
|
||||||
<h2 id="orgec24fde"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org35877f5"><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-orgf3cc0fd" class="outline-3">
|
<div id="outline-container-org1947fba" class="outline-3">
|
||||||
<h3 id="orgf3cc0fd"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org1947fba"><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-org9cd17bd" class="outline-3">
|
<div id="outline-container-orgdcf67ef" class="outline-3">
|
||||||
<h3 id="org9cd17bd"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgdcf67ef"><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-org9361f02" class="outline-2">
|
<div id="outline-container-org7a3b065" class="outline-2">
|
||||||
<h2 id="org9361f02"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org7a3b065"><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-orge77b44c" class="outline-3">
|
<div id="outline-container-orgbeacb48" class="outline-3">
|
||||||
<h3 id="orge77b44c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="orgbeacb48"><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-org0d24a51" class="outline-4">
|
<div id="outline-container-orgc4e18f6" class="outline-4">
|
||||||
<h4 id="org0d24a51"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgc4e18f6"><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-org1b95686" class="outline-4">
|
<div id="outline-container-org87a7f4f" class="outline-4">
|
||||||
<h4 id="org1b95686"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org87a7f4f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgba07f57" class="outline-4">
|
<div id="outline-container-org6faddd7" class="outline-4">
|
||||||
<h4 id="orgba07f57"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="org6faddd7"><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="orgbdb4898" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org74b53d9" 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-orgb01d7fa" class="outline-4">
|
<div id="outline-container-org7dff5ed" class="outline-4">
|
||||||
<h4 id="orgb01d7fa"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="org7dff5ed"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1e997b3" class="outline-3">
|
<div id="outline-container-orgad8f2af" class="outline-3">
|
||||||
<h3 id="org1e997b3"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="orgad8f2af"><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-org6da38f2" class="outline-4">
|
<div id="outline-container-orga789438" class="outline-4">
|
||||||
<h4 id="org6da38f2"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orga789438"><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-org75730b6" class="outline-4">
|
<div id="outline-container-orgd30c9a9" class="outline-4">
|
||||||
<h4 id="org75730b6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgd30c9a9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5f3f720" class="outline-4">
|
<div id="outline-container-org87fcf22" class="outline-4">
|
||||||
<h4 id="org5f3f720"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org87fcf22"><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="org02905d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org800184e" 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-org498bc5d" class="outline-4">
|
<div id="outline-container-org1b59f44" class="outline-4">
|
||||||
<h4 id="org498bc5d"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="org1b59f44"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd259ec9" class="outline-3">
|
<div id="outline-container-org0f2fe33" class="outline-3">
|
||||||
<h3 id="orgd259ec9"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="org0f2fe33"><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-orgd78dec4" class="outline-4">
|
<div id="outline-container-orgd4d3107" class="outline-4">
|
||||||
<h4 id="orgd78dec4"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgd4d3107"><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-orgf792709" class="outline-4">
|
<div id="outline-container-org203fbde" class="outline-4">
|
||||||
<h4 id="orgf792709"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org203fbde"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org078e936" class="outline-4">
|
<div id="outline-container-org0a5c813" class="outline-4">
|
||||||
<h4 id="org078e936"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org0a5c813"><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="org08ff4dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc774d98" 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-org09eb483" class="outline-4">
|
<div id="outline-container-org0b397c1" class="outline-4">
|
||||||
<h4 id="org09eb483"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="org0b397c1"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgff17d43" class="outline-3">
|
<div id="outline-container-orgebdcaf7" class="outline-3">
|
||||||
<h3 id="orgff17d43"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="orgebdcaf7"><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-org71c9ee7" class="outline-4">
|
<div id="outline-container-orgb21ab18" class="outline-4">
|
||||||
<h4 id="org71c9ee7"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgb21ab18"><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-org702bc8d" class="outline-4">
|
<div id="outline-container-orge017548" class="outline-4">
|
||||||
<h4 id="org702bc8d"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="orge017548"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org653f2e9" class="outline-4">
|
<div id="outline-container-org2d62df0" class="outline-4">
|
||||||
<h4 id="org653f2e9"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org2d62df0"><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="orgee4ab8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org19d4ea4" 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-org4e3a46c" class="outline-4">
|
<div id="outline-container-orgd865887" class="outline-4">
|
||||||
<h4 id="org4e3a46c"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="orgd865887"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Memory management</title>
|
<title>Memory management</title>
|
||||||
@ -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="#orgc8db199">1. Memory data structure for the context</a></li>
|
<li><a href="#org0257dc3">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#orgafba612">2. Passing info to allocation routines</a></li>
|
<li><a href="#orgce0c9cf">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org21fab5b">3. Allocation/deallocation functions</a></li>
|
<li><a href="#orgf415986">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#orgeac8e7b">4. Get the size of a memory block</a></li>
|
<li><a href="#orgc4811e0">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc8db199" class="outline-2">
|
<div id="outline-container-org0257dc3" class="outline-2">
|
||||||
<h2 id="orgc8db199"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org0257dc3"><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-orgafba612" class="outline-2">
|
<div id="outline-container-orgce0c9cf" class="outline-2">
|
||||||
<h2 id="orgafba612"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="orgce0c9cf"><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-org21fab5b" class="outline-2">
|
<div id="outline-container-orgf415986" class="outline-2">
|
||||||
<h2 id="org21fab5b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="orgf415986"><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
|
||||||
@ -550,8 +550,8 @@ allocation and needs to be updated.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgeac8e7b" class="outline-2">
|
<div id="outline-container-orgc4811e0" class="outline-2">
|
||||||
<h2 id="orgeac8e7b"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="orgc4811e0"><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
|
||||||
@ -646,7 +646,7 @@ 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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
134
qmckl_mo.html
134
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>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Molecular Orbitals</title>
|
<title>Molecular Orbitals</title>
|
||||||
@ -324,54 +324,54 @@ 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="#org2f0c07c">1. Context</a>
|
<li><a href="#orgadc9139">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd72ddd1">1.1. Data structure</a></li>
|
<li><a href="#org65c8687">1.1. Data structure</a></li>
|
||||||
<li><a href="#org941a8c9">1.2. Initialization functions</a></li>
|
<li><a href="#org90261e8">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org1efc35b">1.3. Access functions</a>
|
<li><a href="#org37cdd4f">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org00a000d">1.3.1. Fortran interfaces</a></li>
|
<li><a href="#org5ce14e4">1.3.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8475ef3">1.4. Update</a>
|
<li><a href="#org6abf249">1.4. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd6cd495">1.4.1. Fortran interface</a></li>
|
<li><a href="#org865618d">1.4.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org87afe97">2. Computation</a>
|
<li><a href="#org71b29de">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0787729">2.1. Computation of MOs: values only</a>
|
<li><a href="#org24e8397">2.1. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org187cee1">2.1.1. Get</a></li>
|
<li><a href="#org470c55f">2.1.1. Get</a></li>
|
||||||
<li><a href="#org7d1903c">2.1.2. Provide</a></li>
|
<li><a href="#orgdf0c8f8">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org5712744">2.1.3. Compute</a></li>
|
<li><a href="#org3702150">2.1.3. Compute</a></li>
|
||||||
<li><a href="#org8fc5379">2.1.4. HPC version</a></li>
|
<li><a href="#org8554845">2.1.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org23b476f">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#org0479b1d">2.2. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3da636b">2.2.1. Get</a></li>
|
<li><a href="#org2b99a00">2.2.1. Get</a></li>
|
||||||
<li><a href="#org151c400">2.2.2. Provide</a></li>
|
<li><a href="#orgc011e1d">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org563e3c1">2.2.3. Compute</a></li>
|
<li><a href="#org6ccfa8e">2.2.3. Compute</a></li>
|
||||||
<li><a href="#org323effa">2.2.4. HPC version</a></li>
|
<li><a href="#orge80a3ab">2.2.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org982032e">2.3. Rescaling of MO coefficients</a>
|
<li><a href="#orgc461514">2.3. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8dfeca9">2.3.1. Fortran interface</a></li>
|
<li><a href="#org9fd9349">2.3.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org070bfa2">2.4. Test</a></li>
|
<li><a href="#org99ff3f3">2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f0c07c" class="outline-2">
|
<div id="outline-container-orgadc9139" class="outline-2">
|
||||||
<h2 id="org2f0c07c"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgadc9139"><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:
|
||||||
@ -451,8 +451,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd72ddd1" class="outline-3">
|
<div id="outline-container-org65c8687" class="outline-3">
|
||||||
<h3 id="orgd72ddd1"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org65c8687"><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> {
|
||||||
@ -504,8 +504,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org941a8c9" class="outline-3">
|
<div id="outline-container-org90261e8" class="outline-3">
|
||||||
<h3 id="org941a8c9"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org90261e8"><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
|
||||||
@ -525,8 +525,8 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1efc35b" class="outline-3">
|
<div id="outline-container-org37cdd4f" class="outline-3">
|
||||||
<h3 id="org1efc35b"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="org37cdd4f"><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>
|
||||||
When all the data for the AOs have been provided, the following
|
When all the data for the AOs have been provided, the following
|
||||||
@ -539,13 +539,13 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org00a000d" class="outline-4">
|
<div id="outline-container-org5ce14e4" class="outline-4">
|
||||||
<h4 id="org00a000d"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
<h4 id="org5ce14e4"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8475ef3" class="outline-3">
|
<div id="outline-container-org6abf249" class="outline-3">
|
||||||
<h3 id="org8475ef3"><span class="section-number-3">1.4</span> Update</h3>
|
<h3 id="org6abf249"><span class="section-number-3">1.4</span> Update</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
Useless MOs can be removed, for instance virtual MOs in a single
|
Useless MOs can be removed, for instance virtual MOs in a single
|
||||||
@ -566,22 +566,22 @@ otherwise it is kept.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd6cd495" class="outline-4">
|
<div id="outline-container-org865618d" class="outline-4">
|
||||||
<h4 id="orgd6cd495"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
<h4 id="org865618d"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org87afe97" class="outline-2">
|
<div id="outline-container-org71b29de" class="outline-2">
|
||||||
<h2 id="org87afe97"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org71b29de"><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-org0787729" class="outline-3">
|
<div id="outline-container-org24e8397" class="outline-3">
|
||||||
<h3 id="org0787729"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
<h3 id="org24e8397"><span class="section-number-3">2.1</span> Computation of MOs: values only</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-org187cee1" class="outline-4">
|
<div id="outline-container-org470c55f" class="outline-4">
|
||||||
<h4 id="org187cee1"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org470c55f"><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>
|
||||||
@ -605,8 +605,8 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7d1903c" class="outline-4">
|
<div id="outline-container-orgdf0c8f8" class="outline-4">
|
||||||
<h4 id="org7d1903c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgdf0c8f8"><span class="section-number-4">2.1.2</span> Provide</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_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>);
|
||||||
@ -691,10 +691,10 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5712744" class="outline-4">
|
<div id="outline-container-org3702150" class="outline-4">
|
||||||
<h4 id="org5712744"><span class="section-number-4">2.1.3</span> Compute</h4>
|
<h4 id="org3702150"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<table id="org7da8d2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0c674f6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -868,8 +868,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8fc5379" class="outline-4">
|
<div id="outline-container-org8554845" class="outline-4">
|
||||||
<h4 id="org8fc5379"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
<h4 id="org8554845"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<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
|
||||||
@ -962,12 +962,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org23b476f" class="outline-3">
|
<div id="outline-container-org0479b1d" class="outline-3">
|
||||||
<h3 id="org23b476f"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="org0479b1d"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</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-org3da636b" class="outline-4">
|
<div id="outline-container-org2b99a00" class="outline-4">
|
||||||
<h4 id="org3da636b"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org2b99a00"><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>
|
||||||
@ -991,8 +991,8 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org151c400" class="outline-4">
|
<div id="outline-container-orgc011e1d" class="outline-4">
|
||||||
<h4 id="org151c400"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgc011e1d"><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_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>);
|
||||||
@ -1076,10 +1076,10 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org563e3c1" class="outline-4">
|
<div id="outline-container-org6ccfa8e" class="outline-4">
|
||||||
<h4 id="org563e3c1"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="org6ccfa8e"><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="orgd78f5da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8b585d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1251,8 +1251,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org323effa" class="outline-4">
|
<div id="outline-container-orge80a3ab" class="outline-4">
|
||||||
<h4 id="org323effa"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="orge80a3ab"><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
|
||||||
@ -1398,8 +1398,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org982032e" class="outline-3">
|
<div id="outline-container-orgc461514" class="outline-3">
|
||||||
<h3 id="org982032e"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
<h3 id="orgc461514"><span class="section-number-3">2.3</span> Rescaling of MO coefficients</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
When evaluating Slater determinants, the value of the determinants
|
When evaluating Slater determinants, the value of the determinants
|
||||||
@ -1416,19 +1416,19 @@ correct range.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8dfeca9" class="outline-4">
|
<div id="outline-container-org9fd9349" class="outline-4">
|
||||||
<h4 id="org8dfeca9"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
<h4 id="org9fd9349"><span class="section-number-4">2.3.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org070bfa2" class="outline-3">
|
<div id="outline-container-org99ff3f3" class="outline-3">
|
||||||
<h3 id="org070bfa2"><span class="section-number-3">2.4</span> Test</h3>
|
<h3 id="org99ff3f3"><span class="section-number-3">2.4</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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Nucleus</title>
|
<title>Nucleus</title>
|
||||||
@ -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="#org21bb37d">1. Context</a>
|
<li><a href="#org17632cb">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc277f04">1.1. Data structure</a></li>
|
<li><a href="#org7dff334">1.1. Data structure</a></li>
|
||||||
<li><a href="#org0323b34">1.2. Access functions</a></li>
|
<li><a href="#org65de246">1.2. Access functions</a></li>
|
||||||
<li><a href="#org36d8b0e">1.3. Initialization functions</a></li>
|
<li><a href="#orgf891939">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgd6b4dbd">1.4. Test</a></li>
|
<li><a href="#org52ed6bb">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd0070be">2. Computation</a>
|
<li><a href="#orgb98d011">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge089be0">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#orge7d87e2">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdd83837">2.1.1. Get</a></li>
|
<li><a href="#orge942999">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgf74ca04">2.1.2. Compute</a></li>
|
<li><a href="#org702e672">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org9d319ec">2.1.3. Test</a></li>
|
<li><a href="#orgb3b1cd2">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4d28afa">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org163e5fd">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc3dadf9">2.2.1. Get</a></li>
|
<li><a href="#org6761c4a">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgd824cbe">2.2.2. Compute</a></li>
|
<li><a href="#orgbfb60e9">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgb1aca07">2.2.3. Test</a></li>
|
<li><a href="#org5c2ba3d">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-org21bb37d" class="outline-2">
|
<div id="outline-container-org17632cb" class="outline-2">
|
||||||
<h2 id="org21bb37d"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org17632cb"><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-orgc277f04" class="outline-3">
|
<div id="outline-container-org7dff334" class="outline-3">
|
||||||
<h3 id="orgc277f04"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org7dff334"><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-org0323b34" class="outline-3">
|
<div id="outline-container-org65de246" class="outline-3">
|
||||||
<h3 id="org0323b34"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org65de246"><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-org36d8b0e" class="outline-3">
|
<div id="outline-container-orgf891939" class="outline-3">
|
||||||
<h3 id="org36d8b0e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgf891939"><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-orgd6b4dbd" class="outline-3">
|
<div id="outline-container-org52ed6bb" class="outline-3">
|
||||||
<h3 id="orgd6b4dbd"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org52ed6bb"><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-orgd0070be" class="outline-2">
|
<div id="outline-container-orgb98d011" class="outline-2">
|
||||||
<h2 id="orgd0070be"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgb98d011"><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-orge089be0" class="outline-3">
|
<div id="outline-container-orge7d87e2" class="outline-3">
|
||||||
<h3 id="orge089be0"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="orge7d87e2"><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-orgdd83837" class="outline-4">
|
<div id="outline-container-orge942999" class="outline-4">
|
||||||
<h4 id="orgdd83837"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orge942999"><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-orgf74ca04" class="outline-4">
|
<div id="outline-container-org702e672" class="outline-4">
|
||||||
<h4 id="orgf74ca04"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org702e672"><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="org008624d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org99eee53" 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-org9d319ec" class="outline-4">
|
<div id="outline-container-orgb3b1cd2" class="outline-4">
|
||||||
<h4 id="org9d319ec"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgb3b1cd2"><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-org4d28afa" class="outline-3">
|
<div id="outline-container-org163e5fd" class="outline-3">
|
||||||
<h3 id="org4d28afa"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org163e5fd"><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-orgc3dadf9" class="outline-4">
|
<div id="outline-container-org6761c4a" class="outline-4">
|
||||||
<h4 id="orgc3dadf9"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org6761c4a"><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-orgd824cbe" class="outline-4">
|
<div id="outline-container-orgbfb60e9" class="outline-4">
|
||||||
<h4 id="orgd824cbe"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orgbfb60e9"><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="org5be85e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org38d9952" 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-orgb1aca07" class="outline-4">
|
<div id="outline-container-org5c2ba3d" class="outline-4">
|
||||||
<h4 id="orgb1aca07"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org5c2ba3d"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Numerical precision</title>
|
<title>Numerical precision</title>
|
||||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd651de6">1. Control of the numerical precision</a></li>
|
<li><a href="#orgf5d2249">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org8093ee1">2. Precision</a></li>
|
<li><a href="#org7f4eb7b">2. Precision</a></li>
|
||||||
<li><a href="#orgc77defa">3. Range</a></li>
|
<li><a href="#org5ed2af0">3. Range</a></li>
|
||||||
<li><a href="#orgc2521e7">4. Helper functions</a></li>
|
<li><a href="#orgcce4003">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd651de6" class="outline-2">
|
<div id="outline-container-orgf5d2249" class="outline-2">
|
||||||
<h2 id="orgd651de6"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="orgf5d2249"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Controlling numerical precision enables optimizations. Here, the
|
Controlling numerical precision enables optimizations. Here, the
|
||||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
|||||||
refers to the number of exponent bits.
|
refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgc2c55c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org962864a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8093ee1" class="outline-2">
|
<div id="outline-container-org7f4eb7b" class="outline-2">
|
||||||
<h2 id="org8093ee1"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org7f4eb7b"><span class="section-number-2">2</span> Precision</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc77defa" class="outline-2">
|
<div id="outline-container-org5ed2af0" class="outline-2">
|
||||||
<h2 id="orgc77defa"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org5ed2af0"><span class="section-number-2">3</span> Range</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||||
@ -574,8 +574,8 @@ range in a given context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc2521e7" class="outline-2">
|
<div id="outline-container-orgcce4003" class="outline-2">
|
||||||
<h2 id="orgc2521e7"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="orgcce4003"><span class="section-number-2">4</span> Helper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>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="#org5dfdf9a">1. Context</a>
|
<li><a href="#org6bfa251">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org247659c">1.1. Data structure</a></li>
|
<li><a href="#org3f4d0b6">1.1. Data structure</a></li>
|
||||||
<li><a href="#org9d9ca33">1.2. Access functions</a>
|
<li><a href="#orgfc66582">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org85a90e3">1.2.1. Number of points</a></li>
|
<li><a href="#org22a28ea">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org2ea3201">1.2.2. Point coordinates</a></li>
|
<li><a href="#org3923641">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9f7dd56">1.3. Initialization functions</a></li>
|
<li><a href="#orgfa60bf1">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org17a6674">1.4. Test</a></li>
|
<li><a href="#org91601c5">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5dfdf9a" class="outline-2">
|
<div id="outline-container-org6bfa251" class="outline-2">
|
||||||
<h2 id="org5dfdf9a"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org6bfa251"><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-org247659c" class="outline-3">
|
<div id="outline-container-org3f4d0b6" class="outline-3">
|
||||||
<h3 id="org247659c"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org3f4d0b6"><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-org9d9ca33" class="outline-3">
|
<div id="outline-container-orgfc66582" class="outline-3">
|
||||||
<h3 id="org9d9ca33"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgfc66582"><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-org85a90e3" class="outline-4">
|
<div id="outline-container-org22a28ea" class="outline-4">
|
||||||
<h4 id="org85a90e3"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org22a28ea"><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-org2ea3201" class="outline-4">
|
<div id="outline-container-org3923641" class="outline-4">
|
||||||
<h4 id="org2ea3201"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org3923641"><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-org9f7dd56" class="outline-3">
|
<div id="outline-container-orgfa60bf1" class="outline-3">
|
||||||
<h3 id="org9f7dd56"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgfa60bf1"><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-org17a6674" class="outline-3">
|
<div id="outline-container-org91601c5" class="outline-3">
|
||||||
<h3 id="org17a6674"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org91601c5"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:28 -->
|
||||||
<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>
|
||||||
@ -346,85 +346,85 @@ 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="#org75c1069">1. Headers</a></li>
|
<li><a href="#org27aa0aa">1. Headers</a></li>
|
||||||
<li><a href="#org7fbecc1">2. Naïve Sherman-Morrison</a>
|
<li><a href="#orgf30dc2e">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8a06806">2.1. <code>qmckl_sherman_morrison_naive</code></a>
|
<li><a href="#org5ba3557">2.1. <code>qmckl_sherman_morrison_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf0b4858">2.1.1. Requirements</a></li>
|
<li><a href="#org6cfd2d4">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org64841b5">2.1.2. C header</a></li>
|
<li><a href="#org21a6cf6">2.1.2. C header</a></li>
|
||||||
<li><a href="#orgd4a0b46">2.1.3. Performance</a></li>
|
<li><a href="#orgc695461">2.1.3. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf465b0b">3. Woodbury 2x2</a>
|
<li><a href="#orgae35ee4">3. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org02b744f">3.1. <code>qmckl_woodbury_2x2</code></a>
|
<li><a href="#org791e131">3.1. <code>qmckl_woodbury_2x2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6b3e4ad">3.1.1. Requirements</a></li>
|
<li><a href="#orga438391">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org66eec83">3.1.2. C header</a></li>
|
<li><a href="#org5a5f705">3.1.2. C header</a></li>
|
||||||
<li><a href="#org5ff3df9">3.1.3. C source</a></li>
|
<li><a href="#org3a24cf1">3.1.3. C source</a></li>
|
||||||
<li><a href="#org5f93586">3.1.4. Performance</a></li>
|
<li><a href="#org8c104cc">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf676100">4. Woodbury 3x3</a>
|
<li><a href="#orge7ecbd3">4. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9dd91ed">4.1. <code>qmckl_woodbury_3x3</code></a>
|
<li><a href="#org41900cc">4.1. <code>qmckl_woodbury_3x3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5bb26bf">4.1.1. Requirements</a></li>
|
<li><a href="#org49ef63a">4.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgf0168a9">4.1.2. C header</a></li>
|
<li><a href="#org4c7f7a9">4.1.2. C header</a></li>
|
||||||
<li><a href="#org4307e08">4.1.3. C source</a></li>
|
<li><a href="#org0e4b653">4.1.3. C source</a></li>
|
||||||
<li><a href="#orgcc35d22">4.1.4. Performance…</a></li>
|
<li><a href="#org357110a">4.1.4. Performance…</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org919f5f8">5. Sherman-Morrison with update splitting</a>
|
<li><a href="#orgad946c7">5. Sherman-Morrison with update splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8a90836">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
<li><a href="#orgf8729e5">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4c2abae">5.1.1. Requirements</a></li>
|
<li><a href="#orgda9a174">5.1.1. Requirements</a></li>
|
||||||
<li><a href="#org898f89a">5.1.2. C header</a></li>
|
<li><a href="#org60bed59">5.1.2. C header</a></li>
|
||||||
<li><a href="#orgc10a2b0">5.1.3. C source</a></li>
|
<li><a href="#orgd82472f">5.1.3. C source</a></li>
|
||||||
<li><a href="#org5465b12">5.1.4. Performance…</a></li>
|
<li><a href="#org6360004">5.1.4. Performance…</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org70f1856">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
<li><a href="#orgaee2888">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org53f13b5">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
<li><a href="#orgf925c89">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5080d9e">6.1.1. Requirements</a></li>
|
<li><a href="#org77d74d8">6.1.1. Requirements</a></li>
|
||||||
<li><a href="#org9f600ac">6.1.2. C header</a></li>
|
<li><a href="#orge1a4434">6.1.2. C header</a></li>
|
||||||
<li><a href="#org70c3420">6.1.3. C source</a></li>
|
<li><a href="#org4ad226a">6.1.3. C source</a></li>
|
||||||
<li><a href="#orgdd20b50">6.1.4. Performance…</a></li>
|
<li><a href="#org1a7fa87">6.1.4. Performance…</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org59685b7">7. Helper Functions</a>
|
<li><a href="#orgf0dc805">7. Helper Functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc4288a3">7.1. <code>qmckl_slagel_splitting</code></a>
|
<li><a href="#org219c979">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbd392d3">7.1.1. Requirements</a></li>
|
<li><a href="#orgc8000cf">7.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgec23656">7.1.2. C header</a></li>
|
<li><a href="#org7b7e549">7.1.2. C header</a></li>
|
||||||
<li><a href="#org5ebc1a8">7.1.3. C source</a></li>
|
<li><a href="#org5687b75">7.1.3. C source</a></li>
|
||||||
<li><a href="#org361779f">7.1.4. Performance</a></li>
|
<li><a href="#org543eb3e">7.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcc90dbf">8. End of files</a></li>
|
<li><a href="#orgfe2594b">8. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org75c1069" class="outline-2">
|
<div id="outline-container-org27aa0aa" class="outline-2">
|
||||||
<h2 id="org75c1069"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="org27aa0aa"><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>
|
||||||
@ -443,12 +443,12 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7fbecc1" class="outline-2">
|
<div id="outline-container-orgf30dc2e" class="outline-2">
|
||||||
<h2 id="org7fbecc1"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="orgf30dc2e"><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-org8a06806" class="outline-3">
|
<div id="outline-container-org5ba3557" class="outline-3">
|
||||||
<h3 id="org8a06806"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison_naive</code></h3>
|
<h3 id="org5ba3557"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison_naive</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<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
|
||||||
@ -490,7 +490,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org175acfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8608b6d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -569,8 +569,8 @@ from applying the updates to the original matrix.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf0b4858" class="outline-4">
|
<div id="outline-container-org6cfd2d4" class="outline-4">
|
||||||
<h4 id="orgf0b4858"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org6cfd2d4"><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>
|
||||||
@ -585,8 +585,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org64841b5" class="outline-4">
|
<div id="outline-container-org21a6cf6" class="outline-4">
|
||||||
<h4 id="org64841b5"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="org21a6cf6"><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_sherman_morrison_naive</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_naive</span> (
|
||||||
@ -704,7 +704,7 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="orgc227cdc"><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_sherman_morrison_naive_</span>{Dim}(
|
<pre class="src src-c" id="org733a739"><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_sherman_morrison_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,
|
||||||
@ -2443,8 +2443,8 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgd4a0b46" class="outline-4">
|
<div id="outline-container-orgc695461" class="outline-4">
|
||||||
<h4 id="orgd4a0b46"><span class="section-number-4">2.1.3</span> Performance</h4>
|
<h4 id="orgc695461"><span class="section-number-4">2.1.3</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<p>
|
<p>
|
||||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||||
@ -2456,12 +2456,12 @@ where applying the update causes singular behaviour.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf465b0b" class="outline-2">
|
<div id="outline-container-orgae35ee4" class="outline-2">
|
||||||
<h2 id="orgf465b0b"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
<h2 id="orgae35ee4"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org02b744f" class="outline-3">
|
<div id="outline-container-org791e131" class="outline-3">
|
||||||
<h3 id="org02b744f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
<h3 id="org791e131"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<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
|
||||||
@ -2485,7 +2485,7 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<table id="org2504d07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb40445d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2557,8 +2557,8 @@ from applying the updates to the original matrix.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b3e4ad" class="outline-4">
|
<div id="outline-container-orga438391" class="outline-4">
|
||||||
<h4 id="org6b3e4ad"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="orga438391"><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>
|
||||||
@ -2572,8 +2572,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66eec83" class="outline-4">
|
<div id="outline-container-org5a5f705" class="outline-4">
|
||||||
<h4 id="org66eec83"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org5a5f705"><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_woodbury_2x2</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||||
@ -2590,8 +2590,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5ff3df9" class="outline-4">
|
<div id="outline-container-org3a24cf1" class="outline-4">
|
||||||
<h4 id="org5ff3df9"><span class="section-number-4">3.1.3</span> C source</h4>
|
<h4 id="org3a24cf1"><span class="section-number-4">3.1.3</span> C 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-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>,
|
||||||
@ -2685,7 +2685,7 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org3652c8a"><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="org70adb76"><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,
|
||||||
@ -4673,8 +4673,8 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org5f93586" class="outline-4">
|
<div id="outline-container-org8c104cc" class="outline-4">
|
||||||
<h4 id="org5f93586"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org8c104cc"><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 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
|
||||||
@ -4685,12 +4685,12 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf676100" class="outline-2">
|
<div id="outline-container-orge7ecbd3" class="outline-2">
|
||||||
<h2 id="orgf676100"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
<h2 id="orge7ecbd3"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9dd91ed" class="outline-3">
|
<div id="outline-container-org41900cc" class="outline-3">
|
||||||
<h3 id="org9dd91ed"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
<h3 id="org41900cc"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||||
@ -4711,7 +4711,7 @@ from applying the updates to the original matrix.
|
|||||||
#pragma vector aligned
|
#pragma vector aligned
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgd4daa73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4d49f56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4783,8 +4783,8 @@ from applying the updates to the original matrix.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5bb26bf" class="outline-4">
|
<div id="outline-container-org49ef63a" class="outline-4">
|
||||||
<h4 id="org5bb26bf"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
<h4 id="org49ef63a"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-1">
|
<div class="outline-text-4" id="text-4-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||||
@ -4798,8 +4798,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf0168a9" class="outline-4">
|
<div id="outline-container-org4c7f7a9" class="outline-4">
|
||||||
<h4 id="orgf0168a9"><span class="section-number-4">4.1.2</span> C header</h4>
|
<h4 id="org4c7f7a9"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-2">
|
<div class="outline-text-4" id="text-4-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||||
@ -4816,8 +4816,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4307e08" class="outline-4">
|
<div id="outline-container-org0e4b653" class="outline-4">
|
||||||
<h4 id="org4307e08"><span class="section-number-4">4.1.3</span> C source</h4>
|
<h4 id="org0e4b653"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-3">
|
<div class="outline-text-4" id="text-4-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-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>,
|
||||||
@ -4928,7 +4928,7 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org0618f97"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
<pre class="src src-c" id="org590abc3"><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,
|
||||||
@ -7333,8 +7333,8 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgcc35d22" class="outline-4">
|
<div id="outline-container-org357110a" class="outline-4">
|
||||||
<h4 id="orgcc35d22"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
<h4 id="org357110a"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-4">
|
<div class="outline-text-4" id="text-4-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is 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
|
||||||
@ -7345,12 +7345,12 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org919f5f8" class="outline-2">
|
<div id="outline-container-orgad946c7" class="outline-2">
|
||||||
<h2 id="org919f5f8"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
<h2 id="orgad946c7"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8a90836" class="outline-3">
|
<div id="outline-container-orgf8729e5" class="outline-3">
|
||||||
<h3 id="org8a90836"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
<h3 id="orgf8729e5"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<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
|
||||||
@ -7372,7 +7372,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org0411eac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbc5be16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -7456,8 +7456,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org4c2abae" class="outline-4">
|
<div id="outline-container-orgda9a174" class="outline-4">
|
||||||
<h4 id="org4c2abae"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
<h4 id="orgda9a174"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<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>
|
||||||
@ -7472,8 +7472,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org898f89a" class="outline-4">
|
<div id="outline-container-org60bed59" class="outline-4">
|
||||||
<h4 id="org898f89a"><span class="section-number-4">5.1.2</span> C header</h4>
|
<h4 id="org60bed59"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<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_sherman_morrison_splitting</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||||
@ -7491,8 +7491,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc10a2b0" class="outline-4">
|
<div id="outline-container-orgd82472f" class="outline-4">
|
||||||
<h4 id="orgc10a2b0"><span class="section-number-4">5.1.3</span> C source</h4>
|
<h4 id="orgd82472f"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</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_sherman_morrison_splitting</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -7536,8 +7536,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5465b12" class="outline-4">
|
<div id="outline-container-org6360004" class="outline-4">
|
||||||
<h4 id="org5465b12"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
<h4 id="org6360004"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-4">
|
<div class="outline-text-4" id="text-5-1-4">
|
||||||
<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.
|
||||||
@ -7547,12 +7547,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org70f1856" class="outline-2">
|
<div id="outline-container-orgaee2888" class="outline-2">
|
||||||
<h2 id="org70f1856"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
<h2 id="orgaee2888"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org53f13b5" class="outline-3">
|
<div id="outline-container-orgf925c89" class="outline-3">
|
||||||
<h3 id="org53f13b5"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
<h3 id="orgf925c89"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||||
<div class="outline-text-3" id="text-6-1">
|
<div class="outline-text-3" id="text-6-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||||
@ -7567,7 +7567,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org8583cd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org49f63ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -7647,8 +7647,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org5080d9e" class="outline-4">
|
<div id="outline-container-org77d74d8" class="outline-4">
|
||||||
<h4 id="org5080d9e"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
<h4 id="org77d74d8"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-1">
|
<div class="outline-text-4" id="text-6-1-1">
|
||||||
<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>
|
||||||
@ -7663,8 +7663,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9f600ac" class="outline-4">
|
<div id="outline-container-orge1a4434" class="outline-4">
|
||||||
<h4 id="org9f600ac"><span class="section-number-4">6.1.2</span> C header</h4>
|
<h4 id="orge1a4434"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-2">
|
<div class="outline-text-4" id="text-6-1-2">
|
||||||
<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_sherman_morrison_smw32s</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||||
@ -7682,8 +7682,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org70c3420" class="outline-4">
|
<div id="outline-container-org4ad226a" class="outline-4">
|
||||||
<h4 id="org70c3420"><span class="section-number-4">6.1.3</span> C source</h4>
|
<h4 id="org4ad226a"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-3">
|
<div class="outline-text-4" id="text-6-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</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_sherman_morrison_smw32s</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -7809,8 +7809,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd20b50" class="outline-4">
|
<div id="outline-container-org1a7fa87" class="outline-4">
|
||||||
<h4 id="orgdd20b50"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
<h4 id="org1a7fa87"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-4">
|
<div class="outline-text-4" id="text-6-1-4">
|
||||||
<p>
|
<p>
|
||||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||||
@ -7820,8 +7820,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org59685b7" class="outline-2">
|
<div id="outline-container-orgf0dc805" class="outline-2">
|
||||||
<h2 id="org59685b7"><span class="section-number-2">7</span> Helper Functions</h2>
|
<h2 id="orgf0dc805"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<p>
|
<p>
|
||||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||||
@ -7829,8 +7829,8 @@ These functions can only be used internally by the kernels in this module.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc4288a3" class="outline-3">
|
<div id="outline-container-org219c979" class="outline-3">
|
||||||
<h3 id="orgc4288a3"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
<h3 id="org219c979"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-7-1">
|
<div class="outline-text-3" id="text-7-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||||
@ -7850,7 +7850,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org806015e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga1c0b9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -7944,8 +7944,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgbd392d3" class="outline-4">
|
<div id="outline-container-orgc8000cf" class="outline-4">
|
||||||
<h4 id="orgbd392d3"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
<h4 id="orgc8000cf"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-1">
|
<div class="outline-text-4" id="text-7-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>LDS >= 2</code></li>
|
<li><code>LDS >= 2</code></li>
|
||||||
@ -7962,8 +7962,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgec23656" class="outline-4">
|
<div id="outline-container-org7b7e549" class="outline-4">
|
||||||
<h4 id="orgec23656"><span class="section-number-4">7.1.2</span> C header</h4>
|
<h4 id="org7b7e549"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-2">
|
<div class="outline-text-4" id="text-7-1-2">
|
||||||
<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_slagel_splitting</span> (
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||||
@ -7983,8 +7983,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5ebc1a8" class="outline-4">
|
<div id="outline-container-org5687b75" class="outline-4">
|
||||||
<h4 id="org5ebc1a8"><span class="section-number-4">7.1.3</span> C source</h4>
|
<h4 id="org5687b75"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-3">
|
<div class="outline-text-4" id="text-7-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_slagel_splitting_hpc</span>(
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_slagel_splitting_hpc</span>(
|
||||||
@ -8065,7 +8065,7 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="orgf6b4888"><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_slagel_splitting_</span>{Dim}(
|
<pre class="src src-c" id="orgde64282"><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_slagel_splitting_</span>{Dim}(
|
||||||
<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,
|
||||||
<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,
|
||||||
@ -9898,8 +9898,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org361779f" class="outline-4">
|
<div id="outline-container-org543eb3e" class="outline-4">
|
||||||
<h4 id="org361779f"><span class="section-number-4">7.1.4</span> Performance</h4>
|
<h4 id="org543eb3e"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-4">
|
<div class="outline-text-4" id="text-7-1-4">
|
||||||
<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
|
||||||
@ -9910,8 +9910,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcc90dbf" class="outline-2">
|
<div id="outline-container-orgfe2594b" class="outline-2">
|
||||||
<h2 id="orgcc90dbf"><span class="section-number-2">8</span> End of files</h2>
|
<h2 id="orgfe2594b"><span class="section-number-2">8</span> End of files</h2>
|
||||||
<div class="outline-text-2" id="text-8">
|
<div class="outline-text-2" id="text-8">
|
||||||
<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);
|
||||||
@ -9925,7 +9925,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||||||
</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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:28</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>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:28 -->
|
||||||
<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="#org6582e40">1. CHBrClF</a>
|
<li><a href="#orgb64319b">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org79fda14">1.1. XYZ coordinates</a></li>
|
<li><a href="#org7104419">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org638cf24">1.2. Atomic basis set</a></li>
|
<li><a href="#org138c524">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#orgbc2b846">1.3. Molecular orbitals</a></li>
|
<li><a href="#org3ef5649">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#orgd823707">1.4. Electron coordinates</a></li>
|
<li><a href="#orgd25c4a4">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgde4ba4e">2. N2</a>
|
<li><a href="#org704b3eb">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfd6a397">2.1. XYZ coordinates</a></li>
|
<li><a href="#org76d9a8b">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org525bbac">2.2. Electron coordinates</a></li>
|
<li><a href="#org4d05a49">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#org9c5a56a">2.3. Jastrow related data</a></li>
|
<li><a href="#org46bcc13">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6582e40" class="outline-2">
|
<div id="outline-container-orgb64319b" class="outline-2">
|
||||||
<h2 id="org6582e40"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="orgb64319b"><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-org79fda14" class="outline-3">
|
<div id="outline-container-org7104419" class="outline-3">
|
||||||
<h3 id="org79fda14"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="org7104419"><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-org638cf24" class="outline-3">
|
<div id="outline-container-org138c524" class="outline-3">
|
||||||
<h3 id="org638cf24"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org138c524"><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-orgbc2b846" class="outline-3">
|
<div id="outline-container-org3ef5649" class="outline-3">
|
||||||
<h3 id="orgbc2b846"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org3ef5649"><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-orgd823707" class="outline-3">
|
<div id="outline-container-orgd25c4a4" class="outline-3">
|
||||||
<h3 id="orgd823707"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="orgd25c4a4"><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-orgde4ba4e" class="outline-2">
|
<div id="outline-container-org704b3eb" class="outline-2">
|
||||||
<h2 id="orgde4ba4e"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org704b3eb"><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-orgfd6a397" class="outline-3">
|
<div id="outline-container-org76d9a8b" class="outline-3">
|
||||||
<h3 id="orgfd6a397"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="org76d9a8b"><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-org525bbac" class="outline-3">
|
<div id="outline-container-org4d05a49" class="outline-3">
|
||||||
<h3 id="org525bbac"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="org4d05a49"><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-org9c5a56a" class="outline-3">
|
<div id="outline-container-org46bcc13" class="outline-3">
|
||||||
<h3 id="org9c5a56a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org46bcc13"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:28</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>
|
||||||
<!-- 2023-01-30 Mon 07:58 -->
|
<!-- 2023-01-30 Mon 15:27 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>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="#org7c3fe3c">1. Local functions</a>
|
<li><a href="#org82b770b">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb753ac0">1.1. Open file</a></li>
|
<li><a href="#orgfec00be">1.1. Open file</a></li>
|
||||||
<li><a href="#org802da00">1.2. Electron</a></li>
|
<li><a href="#org50c48f8">1.2. Electron</a></li>
|
||||||
<li><a href="#org42c71a5">1.3. Nucleus</a>
|
<li><a href="#org07ea749">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7214a92">1.3.1. Number of nuclei</a></li>
|
<li><a href="#orge7b6599">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#org6cb0b71">1.3.2. Nuclear charges</a></li>
|
<li><a href="#org378cb8b">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#org9d6fe6b">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#org125d99b">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc66b579">1.4. Basis set and AOs</a>
|
<li><a href="#orgcdc5bfe">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgeafc70b">1.4.1. Basis set type</a></li>
|
<li><a href="#org7da4c6e">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#org70b421d">1.4.2. Number of shells</a></li>
|
<li><a href="#orgbeed48c">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#org14fa940">1.4.3. Number of primitives</a></li>
|
<li><a href="#org611e198">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#org90eb7fd">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#org49c9271">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#org69c4eb4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#orgcaa16e7">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#org136506c">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#orgff0f694">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#org842b44c">1.4.7. Angular momentum</a></li>
|
<li><a href="#org4b5f2e2">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#org67a0d10">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org5a51de9">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#orgc61f150">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#org0c17c5e">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#orgbc53799">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#orge51edb6">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#org7fde8ce">1.4.11. Exponents</a></li>
|
<li><a href="#org367e48b">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#org489b800">1.4.12. Coefficients</a></li>
|
<li><a href="#orgec86abb">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#orgd65a0ab">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#org4fa56cc">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org0b72ce6">1.4.14. AO Normalization</a></li>
|
<li><a href="#org8888035">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4e47588">1.5. Molecular orbitals</a>
|
<li><a href="#orgae4710e">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd7dae56">1.5.1. Number of MOs</a></li>
|
<li><a href="#orgabb9d28">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#orge09fbd1">1.5.2. MO coefficients</a></li>
|
<li><a href="#orgee8da7d">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf86300d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org72215b6">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org78c5279">2. Read everything</a></li>
|
<li><a href="#org94a05c0">2. Read everything</a></li>
|
||||||
<li><a href="#orgf7ee133">3. Test</a>
|
<li><a href="#orgc4f5bac">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5d4379e">3.0.1. Electrons</a></li>
|
<li><a href="#orgb10eb87">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#orgd2234d2">3.0.2. Nuclei</a></li>
|
<li><a href="#org413018f">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#orge3c7eff">3.0.3. Atomic basis</a></li>
|
<li><a href="#org82ef7c6">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#orgd8c2d39">3.0.4. MO Basis</a></li>
|
<li><a href="#org2b19a61">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-org7c3fe3c" class="outline-2">
|
<div id="outline-container-org82b770b" class="outline-2">
|
||||||
<h2 id="org7c3fe3c"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org82b770b"><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-orgb753ac0" class="outline-3">
|
<div id="outline-container-orgfec00be" class="outline-3">
|
||||||
<h3 id="orgb753ac0"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="orgfec00be"><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-org802da00" class="outline-3">
|
<div id="outline-container-org50c48f8" class="outline-3">
|
||||||
<h3 id="org802da00"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="org50c48f8"><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-org42c71a5" class="outline-3">
|
<div id="outline-container-org07ea749" class="outline-3">
|
||||||
<h3 id="org42c71a5"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org07ea749"><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-org7214a92" class="outline-4">
|
<div id="outline-container-orge7b6599" class="outline-4">
|
||||||
<h4 id="org7214a92"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="orge7b6599"><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-org6cb0b71" class="outline-4">
|
<div id="outline-container-org378cb8b" class="outline-4">
|
||||||
<h4 id="org6cb0b71"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="org378cb8b"><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-org9d6fe6b" class="outline-4">
|
<div id="outline-container-org125d99b" class="outline-4">
|
||||||
<h4 id="org9d6fe6b"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="org125d99b"><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-orgc66b579" class="outline-3">
|
<div id="outline-container-orgcdc5bfe" class="outline-3">
|
||||||
<h3 id="orgc66b579"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="orgcdc5bfe"><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-orgeafc70b" class="outline-4">
|
<div id="outline-container-org7da4c6e" class="outline-4">
|
||||||
<h4 id="orgeafc70b"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="org7da4c6e"><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-org70b421d" class="outline-4">
|
<div id="outline-container-orgbeed48c" class="outline-4">
|
||||||
<h4 id="org70b421d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="orgbeed48c"><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-org14fa940" class="outline-4">
|
<div id="outline-container-org611e198" class="outline-4">
|
||||||
<h4 id="org14fa940"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org611e198"><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-org90eb7fd" class="outline-4">
|
<div id="outline-container-org49c9271" class="outline-4">
|
||||||
<h4 id="org90eb7fd"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="org49c9271"><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-org69c4eb4" class="outline-4">
|
<div id="outline-container-orgcaa16e7" class="outline-4">
|
||||||
<h4 id="org69c4eb4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="orgcaa16e7"><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-org136506c" class="outline-4">
|
<div id="outline-container-orgff0f694" class="outline-4">
|
||||||
<h4 id="org136506c"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="orgff0f694"><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-org842b44c" class="outline-4">
|
<div id="outline-container-org4b5f2e2" class="outline-4">
|
||||||
<h4 id="org842b44c"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org4b5f2e2"><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-org67a0d10" class="outline-4">
|
<div id="outline-container-org5a51de9" class="outline-4">
|
||||||
<h4 id="org67a0d10"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org5a51de9"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-8">
|
<div class="outline-text-4" id="text-1-4-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc61f150" class="outline-4">
|
<div id="outline-container-org0c17c5e" class="outline-4">
|
||||||
<h4 id="orgc61f150"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="org0c17c5e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-9">
|
<div class="outline-text-4" id="text-1-4-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbc53799" class="outline-4">
|
<div id="outline-container-orge51edb6" class="outline-4">
|
||||||
<h4 id="orgbc53799"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="orge51edb6"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-10">
|
<div class="outline-text-4" id="text-1-4-10">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7fde8ce" class="outline-4">
|
<div id="outline-container-org367e48b" class="outline-4">
|
||||||
<h4 id="org7fde8ce"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="org367e48b"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-11">
|
<div class="outline-text-4" id="text-1-4-11">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org489b800" class="outline-4">
|
<div id="outline-container-orgec86abb" class="outline-4">
|
||||||
<h4 id="org489b800"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="orgec86abb"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-12">
|
<div class="outline-text-4" id="text-1-4-12">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd65a0ab" class="outline-4">
|
<div id="outline-container-org4fa56cc" class="outline-4">
|
||||||
<h4 id="orgd65a0ab"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="org4fa56cc"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-13">
|
<div class="outline-text-4" id="text-1-4-13">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b72ce6" class="outline-4">
|
<div id="outline-container-org8888035" class="outline-4">
|
||||||
<h4 id="org0b72ce6"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="org8888035"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-14">
|
<div class="outline-text-4" id="text-1-4-14">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4e47588" class="outline-3">
|
<div id="outline-container-orgae4710e" class="outline-3">
|
||||||
<h3 id="org4e47588"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="orgae4710e"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the MO coefficients.
|
In this section we read the MO coefficients.
|
||||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd7dae56" class="outline-4">
|
<div id="outline-container-orgabb9d28" class="outline-4">
|
||||||
<h4 id="orgd7dae56"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="orgabb9d28"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||||
<div class="outline-text-4" id="text-1-5-1">
|
<div class="outline-text-4" id="text-1-5-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge09fbd1" class="outline-4">
|
<div id="outline-container-orgee8da7d" class="outline-4">
|
||||||
<h4 id="orge09fbd1"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="orgee8da7d"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-5-2">
|
<div class="outline-text-4" id="text-1-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf86300d" class="outline-3">
|
<div id="outline-container-org72215b6" class="outline-3">
|
||||||
<h3 id="orgf86300d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org72215b6"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org78c5279" class="outline-2">
|
<div id="outline-container-org94a05c0" class="outline-2">
|
||||||
<h2 id="org78c5279"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="org94a05c0"><span class="section-number-2">2</span> Read everything</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf7ee133" class="outline-2">
|
<div id="outline-container-orgc4f5bac" class="outline-2">
|
||||||
<h2 id="orgf7ee133"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="orgc4f5bac"><span class="section-number-2">3</span> Test</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5d4379e" class="outline-4">
|
<div id="outline-container-orgb10eb87" class="outline-4">
|
||||||
<h4 id="org5d4379e"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="orgb10eb87"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-1">
|
<div class="outline-text-4" id="text-3-0-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd2234d2" class="outline-4">
|
<div id="outline-container-org413018f" class="outline-4">
|
||||||
<h4 id="orgd2234d2"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="org413018f"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-2">
|
<div class="outline-text-4" id="text-3-0-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge3c7eff" class="outline-4">
|
<div id="outline-container-org82ef7c6" class="outline-4">
|
||||||
<h4 id="orge3c7eff"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="org82ef7c6"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-3">
|
<div class="outline-text-4" id="text-3-0-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd8c2d39" class="outline-4">
|
<div id="outline-container-org2b19a61" class="outline-4">
|
||||||
<h4 id="orgd8c2d39"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="org2b19a61"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-4">
|
<div class="outline-text-4" id="text-3-0-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
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<title>Verificarlo CI</title>
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<title>Verificarlo CI</title>
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<h2>Table of Contents</h2>
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#org5ed780c">1. Verificarlo probes</a>
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<li><a href="#orgc6af4a9">1. Verificarlo probes</a>
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<ul>
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<ul>
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||||||
<li><a href="#org8bcce15">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
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<li><a href="#org060cd07">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
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||||||
<li><a href="#org8f0bb54">1.2. Standard probe, without check</a></li>
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<li><a href="#org9df40e9">1.2. Standard probe, without check</a></li>
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||||||
<li><a href="#org61289ee">1.3. Probe with absolute check</a></li>
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<li><a href="#orgbb98e14">1.3. Probe with absolute check</a></li>
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||||||
<li><a href="#orgc3899ed">1.4. Probe with relative check</a></li>
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<li><a href="#orga148c9e">1.4. Probe with relative check</a></li>
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||||||
<li><a href="#org8278701">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org3d09810">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
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||||||
</ul>
|
</ul>
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||||||
</li>
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</li>
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||||||
<li><a href="#orgf264ea9">2. Fortran wrappers</a></li>
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<li><a href="#orgf0c72f8">2. Fortran wrappers</a></li>
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||||||
</ul>
|
</ul>
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||||||
</div>
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</div>
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||||||
</div>
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</div>
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||||||
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||||||
<div id="outline-container-org5ed780c" class="outline-2">
|
<div id="outline-container-orgc6af4a9" class="outline-2">
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||||||
<h2 id="org5ed780c"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="orgc6af4a9"><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-org8bcce15" class="outline-3">
|
<div id="outline-container-org060cd07" class="outline-3">
|
||||||
<h3 id="org8bcce15"><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="org060cd07"><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-org8f0bb54" class="outline-3">
|
<div id="outline-container-org9df40e9" class="outline-3">
|
||||||
<h3 id="org8f0bb54"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org9df40e9"><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-org61289ee" class="outline-3">
|
<div id="outline-container-orgbb98e14" class="outline-3">
|
||||||
<h3 id="org61289ee"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="orgbb98e14"><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-orgc3899ed" class="outline-3">
|
<div id="outline-container-orga148c9e" class="outline-3">
|
||||||
<h3 id="orgc3899ed"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="orga148c9e"><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-org8278701" class="outline-3">
|
<div id="outline-container-org3d09810" class="outline-3">
|
||||||
<h3 id="org8278701"><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="org3d09810"><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-orgf264ea9" class="outline-2">
|
<div id="outline-container-orgf0c72f8" class="outline-2">
|
||||||
<h2 id="orgf264ea9"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="orgf0c72f8"><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: 2023-01-30 Mon 07:58</p>
|
<p class="date">Created: 2023-01-30 Mon 15:27</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user