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<!-- 2023-09-21 Thu 11:04 -->
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<!-- 2023-09-25 Mon 16:04 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-09-21 Thu 11:04</p>
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<p class="date">Created: 2023-09-25 Mon 16:04</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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<!-- 2023-09-21 Thu 11:04 -->
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<!-- 2023-09-25 Mon 16:04 -->
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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="#org1b5d4ce">1. Installing QMCkl</a>
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<li><a href="#orgfe7f790">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgf2b5f8a">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org472d1bf">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org613590e">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#org18e7f69">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="#orgb59510f">2. Using QMCkl</a></li>
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<li><a href="#org50c3ccc">2. Using QMCkl</a></li>
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<li><a href="#orge327651">3. Developing in QMCkl</a>
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<li><a href="#org8cd1ccc">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org93f4391">3.1. Literate programming</a></li>
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<li><a href="#org84f4bda">3.1. Literate programming</a></li>
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<li><a href="#org0ce0013">3.2. Source code editing</a></li>
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<li><a href="#org5e26365">3.2. Source code editing</a></li>
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<li><a href="#org08db48a">3.3. Choice of the programming language</a></li>
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<li><a href="#org5e0b878">3.3. Choice of the programming language</a></li>
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<li><a href="#orgdd69a12">3.4. Coding rules</a></li>
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<li><a href="#org40e3f6e">3.4. Coding rules</a></li>
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<li><a href="#orgd55febb">3.5. Design of the library</a></li>
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<li><a href="#orgdcd27ba">3.5. Design of the library</a></li>
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<li><a href="#org3cf0fd3">3.6. Naming conventions</a></li>
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<li><a href="#org0fb8186">3.6. Naming conventions</a></li>
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<li><a href="#orga2aa991">3.7. Application programming interface</a></li>
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<li><a href="#orgfa8986e">3.7. Application programming interface</a></li>
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<li><a href="#org93ac640">3.8. Global state</a></li>
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<li><a href="#org5d8a648">3.8. Global state</a></li>
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<li><a href="#orgbbb5c17">3.9. Headers</a></li>
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<li><a href="#orgee31209">3.9. Headers</a></li>
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<li><a href="#org08dcc53">3.10. Low-level functions</a></li>
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<li><a href="#org28d51f8">3.10. Low-level functions</a></li>
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<li><a href="#org841ed49">3.11. High-level functions</a></li>
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<li><a href="#org444a1c1">3.11. High-level functions</a></li>
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<li><a href="#orgf5822bb">3.12. Numerical precision</a></li>
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<li><a href="#org692c7ea">3.12. Numerical precision</a></li>
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<li><a href="#org96d4dc9">3.13. Algorithms</a></li>
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<li><a href="#orgbc530a0">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-org1b5d4ce" class="outline-2">
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<div id="outline-container-orgfe7f790" class="outline-2">
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<h2 id="org1b5d4ce"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="orgfe7f790"><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-orgf2b5f8a" class="outline-3">
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<div id="outline-container-org472d1bf" class="outline-3">
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<h3 id="orgf2b5f8a"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="org472d1bf"><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-org613590e" class="outline-3">
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<div id="outline-container-org18e7f69" class="outline-3">
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<h3 id="org613590e"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="org18e7f69"><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-orgb59510f" class="outline-2">
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<div id="outline-container-org50c3ccc" class="outline-2">
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<h2 id="orgb59510f"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="org50c3ccc"><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-orge327651" class="outline-2">
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<div id="outline-container-org8cd1ccc" class="outline-2">
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<h2 id="orge327651"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="org8cd1ccc"><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-org93f4391" class="outline-3">
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<div id="outline-container-org84f4bda" class="outline-3">
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<h3 id="org93f4391"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="org84f4bda"><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-org0ce0013" class="outline-3">
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<div id="outline-container-org5e26365" class="outline-3">
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<h3 id="org0ce0013"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="org5e26365"><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-org08db48a" class="outline-3">
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<div id="outline-container-org5e0b878" class="outline-3">
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<h3 id="org08db48a"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
|
<h3 id="org5e0b878"><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-orgdd69a12" class="outline-3">
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<div id="outline-container-org40e3f6e" class="outline-3">
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<h3 id="orgdd69a12"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="org40e3f6e"><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-orgd55febb" class="outline-3">
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<div id="outline-container-orgdcd27ba" class="outline-3">
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<h3 id="orgd55febb"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="orgdcd27ba"><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-org3cf0fd3" class="outline-3">
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<div id="outline-container-org0fb8186" class="outline-3">
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<h3 id="org3cf0fd3"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="org0fb8186"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||||
<div class="outline-text-3" id="text-3-6">
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<div class="outline-text-3" id="text-3-6">
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<p>
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orga2aa991" class="outline-3">
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<div id="outline-container-orgfa8986e" class="outline-3">
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<h3 id="orga2aa991"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="orgfa8986e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||||
<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-org93ac640" class="outline-3">
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<div id="outline-container-org5d8a648" class="outline-3">
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<h3 id="org93ac640"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="org5d8a648"><span class="section-number-3">3.8</span> Global state</h3>
|
||||||
<div class="outline-text-3" id="text-3-8">
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<div class="outline-text-3" id="text-3-8">
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<p>
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<p>
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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="orgd89dcb3">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org21e50a0">=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-orgbbb5c17" class="outline-3">
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<div id="outline-container-orgee31209" class="outline-3">
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<h3 id="orgbbb5c17"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="orgee31209"><span class="section-number-3">3.9</span> Headers</h3>
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||||||
<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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||||||
<p>
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<p>
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||||||
A single <code>qmckl.h</code> header to be distributed by the library
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A single <code>qmckl.h</code> header to be distributed by the library
|
||||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org08dcc53" class="outline-3">
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<div id="outline-container-org28d51f8" class="outline-3">
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<h3 id="org08dcc53"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="org28d51f8"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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||||||
<p>
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<p>
|
||||||
Low-level functions are very simple functions which are leaves of
|
Low-level functions are very simple functions which are leaves of
|
||||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
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|||||||
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<p>
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<p>
|
||||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||||
<a href="#orgd89dcb3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#org21e50a0"><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-org841ed49" class="outline-3">
|
<div id="outline-container-org444a1c1" class="outline-3">
|
||||||
<h3 id="org841ed49"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="org444a1c1"><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-orgf5822bb" class="outline-3">
|
<div id="outline-container-org692c7ea" class="outline-3">
|
||||||
<h3 id="orgf5822bb"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org692c7ea"><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="#orgd89dcb3"><code>context</code></a> variable.
|
specified in the <a href="#org21e50a0"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org96d4dc9" class="outline-3">
|
<div id="outline-container-orgbc530a0" class="outline-3">
|
||||||
<h3 id="org96d4dc9"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="orgbc530a0"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||||
<div class="outline-text-3" id="text-3-13">
|
<div class="outline-text-3" id="text-3-13">
|
||||||
<p>
|
<p>
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</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>
|
||||||
|
|||||||
497
qmckl_ao.html
497
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org8b6e961">1. Introduction</a></li>
|
<li><a href="#org87725d8">1. Introduction</a></li>
|
||||||
<li><a href="#org0076276">2. Context</a>
|
<li><a href="#org7a0b7a5">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org494a32c">2.1. Constant data</a>
|
<li><a href="#org7409b94">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org539b8e3">2.1.1. Initialization functions</a>
|
<li><a href="#org7d7e107">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd450a3a">2.1.1.1. C interface</a></li>
|
<li><a href="#orgfd1b63d">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#orgf6d581e">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org805fae4">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd49a804">2.1.2. Access functions</a>
|
<li><a href="#orgb2e3b35">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgff47861">2.1.2.1. C interface</a></li>
|
<li><a href="#orgff1e00e">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#org6d0dd0a">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#orgb6298d8">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0cba171">2.2. Computed data</a>
|
<li><a href="#org026cc4a">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org82dc153">2.2.1. After initialization</a></li>
|
<li><a href="#orgaed4c49">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#org801bcf8">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#orge7113e9">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#org506226f">2.2.3. Access functions</a></li>
|
<li><a href="#org73de51f">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge3a8b78">3. Radial part</a>
|
<li><a href="#org232e32b">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4e81892">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#org74ecfa3">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#orgd49e5a1">3.2. Computation of primitives</a></li>
|
<li><a href="#org53c8770">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org94f9265">3.3. Computation of shells</a></li>
|
<li><a href="#orgc78e858">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcc307db">4. Polynomial part</a>
|
<li><a href="#orge78b666">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1733729">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#org6b0e794">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#org98cb1db">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#org55f2b9f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5283a7b">5. Combining radial and polynomial parts</a>
|
<li><a href="#orgd95c388">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org78ef7d3">5.1. Values only</a>
|
<li><a href="#org0bf345e">5.1. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org932d287">5.1.1. Unoptimized version</a></li>
|
<li><a href="#orgf3075a9">5.1.1. Unoptimized version</a></li>
|
||||||
<li><a href="#org1e1ae5b">5.1.2. HPC version</a></li>
|
<li><a href="#org632625a">5.1.2. HPC version</a></li>
|
||||||
<li><a href="#orgbf8da18">5.1.3. Interfaces</a></li>
|
<li><a href="#org793b90c">5.1.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8820c4b">5.2. Value, gradients, Laplacian</a>
|
<li><a href="#org2980127">5.2. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9d7cec9">5.2.1. Reference version</a></li>
|
<li><a href="#org5e554f4">5.2.1. Reference version</a></li>
|
||||||
<li><a href="#orgaa22ad9">5.2.2. HPC version</a></li>
|
<li><a href="#org3882f20">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#orga655e15">5.2.3. Interfaces</a></li>
|
<li><a href="#org2b18bf6">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-org8b6e961" class="outline-2">
|
<div id="outline-container-org87725d8" class="outline-2">
|
||||||
<h2 id="org8b6e961"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org87725d8"><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-org0076276" class="outline-2">
|
<div id="outline-container-org7a0b7a5" class="outline-2">
|
||||||
<h2 id="org0076276"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="org7a0b7a5"><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-org494a32c" class="outline-3">
|
<div id="outline-container-org7409b94" class="outline-3">
|
||||||
<h3 id="org494a32c"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org7409b94"><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="orgf9b94d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge34ed5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -709,7 +709,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="orgf5fdd8e"><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="org067772e"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||||
|
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org4418b04"><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="org5df4e6a"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||||
|
|
||||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org539b8e3" class="outline-4">
|
<div id="outline-container-org7d7e107" class="outline-4">
|
||||||
<h4 id="org539b8e3"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="org7d7e107"><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="#org0076276">2</a>.
|
equal of larger than the value given in the table of section <a href="#org7a0b7a5">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd450a3a" class="outline-5">
|
<div id="outline-container-orgfd1b63d" class="outline-5">
|
||||||
<h5 id="orgd450a3a"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="orgfd1b63d"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-1">
|
<div class="outline-text-5" id="text-2-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -918,8 +918,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf6d581e" class="outline-5">
|
<div id="outline-container-org805fae4" class="outline-5">
|
||||||
<h5 id="orgf6d581e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org805fae4"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-2">
|
<div class="outline-text-5" id="text-2-1-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1102,17 +1102,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd49a804" class="outline-4">
|
<div id="outline-container-orgb2e3b35" class="outline-4">
|
||||||
<h4 id="orgd49a804"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="orgb2e3b35"><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="#org0076276">2</a>.
|
equal of larger than the value given in the table of section <a href="#org7a0b7a5">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgff47861" class="outline-5">
|
<div id="outline-container-orgff1e00e" class="outline-5">
|
||||||
<h5 id="orgff47861"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="orgff1e00e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-1">
|
<div class="outline-text-5" id="text-2-1-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6d0dd0a" class="outline-5">
|
<div id="outline-container-orgb6298d8" class="outline-5">
|
||||||
<h5 id="org6d0dd0a"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="orgb6298d8"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-2">
|
<div class="outline-text-5" id="text-2-1-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0cba171" class="outline-3">
|
<div id="outline-container-org026cc4a" class="outline-3">
|
||||||
<h3 id="org0cba171"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org026cc4a"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following data is computed as described in the next sections:
|
The following data is computed as described in the next sections:
|
||||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org82dc153" class="outline-4">
|
<div id="outline-container-orgaed4c49" class="outline-4">
|
||||||
<h4 id="org82dc153"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="orgaed4c49"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<p>
|
<p>
|
||||||
When the basis set is completely entered, extra data structures may be
|
When the basis set is completely entered, extra data structures may be
|
||||||
@ -1510,8 +1510,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org801bcf8" class="outline-4">
|
<div id="outline-container-orge7113e9" class="outline-4">
|
||||||
<h4 id="org801bcf8"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="orge7113e9"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<p>
|
<p>
|
||||||
For faster access, we provide extra arrays for the shell information as:
|
For faster access, we provide extra arrays for the shell information as:
|
||||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org506226f" class="outline-4">
|
<div id="outline-container-org73de51f" class="outline-4">
|
||||||
<h4 id="org506226f"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="org73de51f"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
|||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of primitive
|
Returns the array of values, gradients an Laplacian of primitive
|
||||||
basis functions evaluated at the current coordinates.
|
basis functions evaluated at the current coordinates.
|
||||||
See section <a href="#orgd49e5a1">3.2</a>.
|
See section <a href="#org53c8770">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1568,7 +1568,7 @@ See section <a href="#orgd49e5a1">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="#org94f9265">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#orgc78e858">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org94f9265">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="#org5283a7b">5</a>.
|
See section <a href="#orgd95c388">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
Returns the array of values of the atomic orbitals evaluated at
|
Returns the array of values of the atomic orbitals evaluated at
|
||||||
the current coordinates. See section <a href="#org5283a7b">5</a>.
|
the current coordinates. See section <a href="#orgd95c388">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge3a8b78" class="outline-2">
|
<div id="outline-container-org232e32b" class="outline-2">
|
||||||
<h2 id="orge3a8b78"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="org232e32b"><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-org4e81892" class="outline-3">
|
<div id="outline-container-org74ecfa3" class="outline-3">
|
||||||
<h3 id="org4e81892"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="org74ecfa3"><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
|
||||||
@ -1737,15 +1737,18 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_gaussian_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, n, A, VGL, ldv) result(info)</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>(context, X, R, n, A, VGL, ldv) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
<span style="color: #a020f0;">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>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> n</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(n)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(n)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldv</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldv</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> Y(3), r2, t, u, v</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> Y(3), r2, t, u, v</span>
|
||||||
@ -1796,16 +1799,16 @@ Requirements:
|
|||||||
VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5)
|
VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5)
|
||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_gaussian_vgl</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd49e5a1" class="outline-3">
|
<div id="outline-container-org53c8770" class="outline-3">
|
||||||
<h3 id="orgd49e5a1"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org53c8770"><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="org9f3f08f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7d5aedb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1856,7 +1859,7 @@ Requirements:
|
|||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>nucleus_prim_index</code></td>
|
<td class="org-left"><code>nucleus_prim_index</code></td>
|
||||||
<td class="org-left"><code>int64_t[nucl_num]</code></td>
|
<td class="org-left"><code>int64_t[nucl_num+1]</code></td>
|
||||||
<td class="org-left">in</td>
|
<td class="org-left">in</td>
|
||||||
<td class="org-left">Index of the 1st primitive of each nucleus</td>
|
<td class="org-left">Index of the 1st primitive of each nucleus</td>
|
||||||
</tr>
|
</tr>
|
||||||
@ -1907,23 +1910,24 @@ Requirements:
|
|||||||
|
|
||||||
|
|
||||||
<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_compute_ao_basis_primitive_gaussian_vgl_f( </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_primitive_gaussian_vgl</span> <span style="color: #a020f0;">&</span>
|
||||||
context, prim_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
(context, prim_num, point_num, nucl_num, nucleus_prim_index, coord, nucl_coord, expo, primitive_vgl) <span style="color: #a020f0;">&</span>
|
||||||
nucleus_prim_index, coord, nucl_coord, <span style="color: #a020f0;">&</span>
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
expo, primitive_vgl) <span style="color: #a020f0;">&</span>
|
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
|
||||||
|
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
<span style="color: #a020f0;">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_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> prim_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> point_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> nucl_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_prim_index(nucl_num+1)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_prim_index(nucl_num+1)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> primitive_vgl(prim_num,5,point_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> primitive_vgl(prim_num,5,point_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> inucl, iprim, ipoint</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> inucl, iprim, ipoint</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, two_a, ar2, r2, v, cutoff</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, two_a, ar2, r2, v, cutoff</span>
|
||||||
@ -1958,16 +1962,16 @@ Requirements:
|
|||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_primitive_gaussian_vgl_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_primitive_gaussian_vgl</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org94f9265" class="outline-3">
|
<div id="outline-container-orgc78e858" class="outline-3">
|
||||||
<h3 id="org94f9265"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="orgc78e858"><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="orgb83b61d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8245f55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2116,29 +2120,33 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<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_compute_ao_basis_shell_gaussian_vgl_f( </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_shell_gaussian_vgl</span>( <span style="color: #a020f0;">&</span>
|
||||||
context, prim_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
context, prim_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||||
nucleus_shell_num, nucleus_index, nucleus_range, <span style="color: #a020f0;">&</span>
|
nucleus_shell_num, nucleus_index, nucleus_range, <span style="color: #a020f0;">&</span>
|
||||||
shell_prim_index, shell_prim_num, coord, nucl_coord, <span style="color: #a020f0;">&</span>
|
shell_prim_index, shell_prim_num, coord, nucl_coord, <span style="color: #a020f0;">&</span>
|
||||||
expo, coef_normalized, shell_vgl) <span style="color: #a020f0;">&</span>
|
expo, coef_normalized, shell_vgl) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
||||||
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">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_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> prim_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> prim_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> point_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> nucl_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_index(shell_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_index(shell_num)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_num(shell_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_prim_num(shell_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> expo(prim_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(prim_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(prim_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> inucl, iprim, ipoint, ishell</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> inucl, iprim, ipoint, ishell</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> ishell_start, ishell_end</span>
|
||||||
@ -2212,15 +2220,15 @@ Requirements:
|
|||||||
|
|
||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_shell_gaussian_vgl_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_basis_shell_gaussian_vgl</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcc307db" class="outline-2">
|
<div id="outline-container-orge78b666" class="outline-2">
|
||||||
<h2 id="orgcc307db"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="orge78b666"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
Going from the atomic basis set to AOs implies a systematic
|
Going from the atomic basis set to AOs implies a systematic
|
||||||
@ -2240,8 +2248,8 @@ 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-org1733729" class="outline-3">
|
<div id="outline-container-org6b0e794" class="outline-3">
|
||||||
<h3 id="org1733729"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org6b0e794"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||||
@ -2253,7 +2261,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org3c14fad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf3a87a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2343,17 +2351,22 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_power</span>(context, n, X, LMAX, P, ldp) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> n</span>
|
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(n)</span>
|
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> LMAX(n)</span>
|
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> P(ldp,n)</span>
|
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldp</span>
|
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,k</span>
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(n)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> LMAX(n)</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> P(ldp,n)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldp</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int64_t</span>) ::<span style="color: #a0522d;"> i,k</span>
|
||||||
|
|
||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
@ -2385,14 +2398,14 @@ Requirements:
|
|||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_power_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_power</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org98cb1db" class="outline-3">
|
<div id="outline-container-org55f2b9f" class="outline-3">
|
||||||
<h3 id="org98cb1db"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org55f2b9f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||||
<div class="outline-text-3" id="text-4-2">
|
<div class="outline-text-3" id="text-4-2">
|
||||||
<p>
|
<p>
|
||||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||||
@ -2437,7 +2450,7 @@ 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="org51d8e7f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgdc15e8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2590,27 +2603,34 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
{
|
{
|
||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
//<span style="color: #b22222;">return qmckl_ao_polynomial_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);</span>
|
//<span style="color: #b22222;">return qmckl_ao_polynomial_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);</span>
|
||||||
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc
|
||||||
<span style="color: #483d8b;">#else</span>
|
<span style="color: #483d8b;">#else</span>
|
||||||
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
|
(context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||||
}
|
}
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<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_ao_polynomial_vgl_doc_f (context, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc</span> (context, <span style="color: #a020f0;">&</span>
|
||||||
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">result</span>(info)
|
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
<span style="color: #a020f0;">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>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
||||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lmax</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> n</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> R(3)</span>
|
||||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> lmax</span>
|
||||||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldl</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> n</span>
|
||||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldv</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldl</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldv</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> a,b,c,d</span>
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> a,b,c,d</span>
|
||||||
@ -2724,7 +2744,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
|
|
||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -2783,27 +2803,35 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
||||||
{
|
{
|
||||||
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_hpc
|
||||||
<span style="color: #483d8b;">#else</span>
|
<span style="color: #483d8b;">#else</span>
|
||||||
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_doc
|
||||||
<span style="color: #483d8b;">#endif</span>
|
<span style="color: #483d8b;">#endif</span>
|
||||||
|
(context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||||
}
|
}
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<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_ao_polynomial_transp_vgl_doc_f (context, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc</span> (context, <span style="color: #a020f0;">&</span>
|
||||||
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">result</span>(info)
|
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
<span style="color: #a020f0;">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>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lmax</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> n</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> R(3)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> lmax</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldl</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> n</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldv</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldl</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldv</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> a,b,c,d</span>
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> a,b,c,d</span>
|
||||||
@ -2916,7 +2944,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
|
|
||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -3217,18 +3245,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5283a7b" class="outline-2">
|
<div id="outline-container-orgd95c388" class="outline-2">
|
||||||
<h2 id="org5283a7b"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="orgd95c388"><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-org78ef7d3" class="outline-3">
|
<div id="outline-container-org0bf345e" class="outline-3">
|
||||||
<h3 id="org78ef7d3"><span class="section-number-3">5.1</span> Values only</h3>
|
<h3 id="org0bf345e"><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-org932d287" class="outline-4">
|
<div id="outline-container-orgf3075a9" class="outline-4">
|
||||||
<h4 id="org932d287"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
<h4 id="orgf3075a9"><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="org79e8839" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org45602d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3357,29 +3385,33 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</table>
|
</table>
|
||||||
|
|
||||||
<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_compute_ao_value_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span>(context, <span style="color: #a020f0;">&</span>
|
||||||
ao_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
ao_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||||
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
||||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
||||||
ao_factor, shell_vgl, ao_value) <span style="color: #a020f0;">&</span>
|
ao_factor, shell_vgl, ao_value) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span>: qmckl_ao_polynomial_vgl
|
||||||
<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_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> point_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> nucl_num</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_max_ang_mom(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_max_ang_mom(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_value(ao_num,point_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_value(ao_num,point_num)</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
|
||||||
@ -3389,7 +3421,6 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
||||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_polynomial_vgl_doc_f</span>
|
|
||||||
|
|
||||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
||||||
@ -3438,7 +3469,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #a020f0;">end if</span>
|
<span style="color: #a020f0;">end if</span>
|
||||||
|
|
||||||
! <span style="color: #b22222;">Compute polynomials</span>
|
! <span style="color: #b22222;">Compute polynomials</span>
|
||||||
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
||||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
||||||
poly_vgl, 5_8)
|
poly_vgl, 5_8)
|
||||||
|
|
||||||
@ -3459,16 +3490,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1e1ae5b" class="outline-4">
|
<div id="outline-container-org632625a" class="outline-4">
|
||||||
<h4 id="org1e1ae5b"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
<h4 id="org632625a"><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="org36092ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org97506be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3626,8 +3657,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf8da18" class="outline-4">
|
<div id="outline-container-org793b90c" class="outline-4">
|
||||||
<h4 id="orgbf8da18"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
<h4 id="org793b90c"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||||
@ -3676,14 +3707,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8820c4b" class="outline-3">
|
<div id="outline-container-org2980127" class="outline-3">
|
||||||
<h3 id="org8820c4b"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
<h3 id="org2980127"><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-org9d7cec9" class="outline-4">
|
<div id="outline-container-org5e554f4" class="outline-4">
|
||||||
<h4 id="org9d7cec9"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
<h4 id="org5e554f4"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-1">
|
<div class="outline-text-4" id="text-5-2-1">
|
||||||
<table id="org5b7619d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org416d2d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3812,29 +3843,32 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</table>
|
</table>
|
||||||
|
|
||||||
<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_compute_ao_vgl_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span>(context, <span style="color: #a020f0;">&</span>
|
||||||
ao_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
ao_num, shell_num, point_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||||
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
coord, nucl_coord, nucleus_index, nucleus_shell_num, <span style="color: #a020f0;">&</span>
|
||||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, <span style="color: #a020f0;">&</span>
|
||||||
ao_factor, shell_vgl, ao_vgl) <span style="color: #a020f0;">&</span>
|
ao_factor, shell_vgl, ao_vgl) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>, <span style="color: #a020f0;">only</span> : qmckl_ao_polynomial_vgl
|
||||||
<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_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ao_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> shell_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> point_num</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> nucl_num</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(point_num,3)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_index(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_shell_num(nucl_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_range(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_max_ang_mom(nucl_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucleus_max_ang_mom(nucl_num)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_ang_mom(shell_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_factor(ao_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> shell_vgl(shell_num,5,point_num)</span>
|
||||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> e_coord(3), n_coord(3)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> n_poly</span>
|
||||||
@ -3844,7 +3878,6 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
||||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_polynomial_vgl_doc_f</span>
|
|
||||||
|
|
||||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
||||||
@ -3893,7 +3926,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #a020f0;">end if</span>
|
<span style="color: #a020f0;">end if</span>
|
||||||
|
|
||||||
! <span style="color: #b22222;">Compute polynomials</span>
|
! <span style="color: #b22222;">Compute polynomials</span>
|
||||||
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
||||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
||||||
poly_vgl, 5_8)
|
poly_vgl, 5_8)
|
||||||
|
|
||||||
@ -3943,16 +3976,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #a020f0;">end do</span>
|
<span style="color: #a020f0;">end do</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
<span style="color: #a020f0;">deallocate</span>(poly_vgl, powers)
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaa22ad9" class="outline-4">
|
<div id="outline-container-org3882f20" class="outline-4">
|
||||||
<h4 id="orgaa22ad9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="org3882f20"><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="org003693a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org374e17d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4111,8 +4144,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orga655e15" class="outline-4">
|
<div id="outline-container-org2b18bf6" class="outline-4">
|
||||||
<h4 id="orga655e15"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="org2b18bf6"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-3">
|
<div class="outline-text-4" id="text-5-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||||
@ -4164,7 +4197,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>BLAS functions</title>
|
<title>BLAS functions</title>
|
||||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a2129a">-</a></li>
|
<li><a href="#orgdb154f8">-</a></li>
|
||||||
<li><a href="#org5cd7d93">1. Data types</a>
|
<li><a href="#org9e4f8ee">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9e4ba2d">1.1. Vector</a></li>
|
<li><a href="#org01112e2">1.1. Vector</a></li>
|
||||||
<li><a href="#orgb56bd25">1.2. Matrix</a></li>
|
<li><a href="#org972a3bf">1.2. Matrix</a></li>
|
||||||
<li><a href="#orgf8ad335">1.3. Tensor</a></li>
|
<li><a href="#orga680ff4">1.3. Tensor</a></li>
|
||||||
<li><a href="#org670c54b">1.4. Reshaping</a>
|
<li><a href="#org36cf613">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc2d8113">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#org5544269">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#org62acd47">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#orga6e55f1">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org7137a73">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#orgdf80b54">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#org7bbc079">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#orgbbc59b4">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#org3947a08">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#orgeabd45f">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#org51314ee">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#org3ea0aa0">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge6ba107">1.5. Access macros</a></li>
|
<li><a href="#org6d43728">1.5. Access macros</a></li>
|
||||||
<li><a href="#orge492132">1.6. Set all elements</a>
|
<li><a href="#org2d04c94">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8458e50">1.6.1. Vector</a></li>
|
<li><a href="#org10d138c">1.6.1. Vector</a></li>
|
||||||
<li><a href="#orged19e1c">1.6.2. Matrix</a></li>
|
<li><a href="#org2d6fbf5">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#org2e9ed72">1.6.3. Tensor</a></li>
|
<li><a href="#org4d359d0">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org86b1429">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#org85b8c5e">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#org19dc834">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#orgcafd0f2">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3b92226">2. Matrix operations</a>
|
<li><a href="#org3576e26">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9246770">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#orga85643e">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#orga48c468">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#orgf0c368f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#org6b30f5b">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org2836e70">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#org37cbf55">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org412d3e4">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#org26c7c18">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#orgafcf8cc">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4f65fdc">2.5.1. C interface</a></li>
|
<li><a href="#orgc0a2985">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3610cba">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#orgfb36a89">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgedaac40">3. Utilities</a></li>
|
<li><a href="#orgfefa636">3. Utilities</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a2129a" class="outline-2">
|
<div id="outline-container-orgdb154f8" class="outline-2">
|
||||||
<h2 id="org0a2129a">-</h2>
|
<h2 id="orgdb154f8">-</h2>
|
||||||
<div class="outline-text-2" id="text-org0a2129a">
|
<div class="outline-text-2" id="text-orgdb154f8">
|
||||||
<p>
|
<p>
|
||||||
Basic linear algebra data types and operations are described in this file.
|
Basic linear algebra data types and operations are described in this file.
|
||||||
The data types are private, so that HPC implementations can use
|
The data types are private, so that HPC implementations can use
|
||||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5cd7d93" class="outline-2">
|
<div id="outline-container-org9e4f8ee" class="outline-2">
|
||||||
<h2 id="org5cd7d93"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="org9e4f8ee"><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-org9e4ba2d" class="outline-3">
|
<div id="outline-container-org01112e2" class="outline-3">
|
||||||
<h3 id="org9e4ba2d"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="org01112e2"><span class="section-number-3">1.1</span> Vector</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb56bd25" class="outline-3">
|
<div id="outline-container-org972a3bf" class="outline-3">
|
||||||
<h3 id="orgb56bd25"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org972a3bf"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf8ad335" class="outline-3">
|
<div id="outline-container-orga680ff4" class="outline-3">
|
||||||
<h3 id="orgf8ad335"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="orga680ff4"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -597,16 +597,16 @@ is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org670c54b" class="outline-3">
|
<div id="outline-container-org36cf613" class="outline-3">
|
||||||
<h3 id="org670c54b"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="org36cf613"><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-orgc2d8113" class="outline-4">
|
<div id="outline-container-org5544269" class="outline-4">
|
||||||
<h4 id="orgc2d8113"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="org5544269"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-1">
|
<div class="outline-text-4" id="text-1-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org62acd47" class="outline-4">
|
<div id="outline-container-orga6e55f1" class="outline-4">
|
||||||
<h4 id="org62acd47"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="orga6e55f1"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-2">
|
<div class="outline-text-4" id="text-1-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7137a73" class="outline-4">
|
<div id="outline-container-orgdf80b54" class="outline-4">
|
||||||
<h4 id="org7137a73"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="orgdf80b54"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-3">
|
<div class="outline-text-4" id="text-1-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7bbc079" class="outline-4">
|
<div id="outline-container-orgbbc59b4" class="outline-4">
|
||||||
<h4 id="org7bbc079"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="orgbbc59b4"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-4">
|
<div class="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3947a08" class="outline-4">
|
<div id="outline-container-orgeabd45f" class="outline-4">
|
||||||
<h4 id="org3947a08"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="orgeabd45f"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-5">
|
<div class="outline-text-4" id="text-1-4-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51314ee" class="outline-4">
|
<div id="outline-container-org3ea0aa0" class="outline-4">
|
||||||
<h4 id="org51314ee"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="org3ea0aa0"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-6">
|
<div class="outline-text-4" id="text-1-4-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge6ba107" class="outline-3">
|
<div id="outline-container-org6d43728" class="outline-3">
|
||||||
<h3 id="orge6ba107"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="org6d43728"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
Macros are provided to ease the access to vectors, matrices and
|
Macros are provided to ease the access to vectors, matrices and
|
||||||
@ -730,12 +730,12 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge492132" class="outline-3">
|
<div id="outline-container-org2d04c94" class="outline-3">
|
||||||
<h3 id="orge492132"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="org2d04c94"><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-org8458e50" class="outline-4">
|
<div id="outline-container-org10d138c" class="outline-4">
|
||||||
<h4 id="org8458e50"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="org10d138c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-1">
|
<div class="outline-text-4" id="text-1-6-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -745,8 +745,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orged19e1c" class="outline-4">
|
<div id="outline-container-org2d6fbf5" class="outline-4">
|
||||||
<h4 id="orged19e1c"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="org2d6fbf5"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-2">
|
<div class="outline-text-4" id="text-1-6-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -756,8 +756,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e9ed72" class="outline-4">
|
<div id="outline-container-org4d359d0" class="outline-4">
|
||||||
<h4 id="org2e9ed72"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="org4d359d0"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-3">
|
<div class="outline-text-4" id="text-1-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -768,8 +768,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org86b1429" class="outline-3">
|
<div id="outline-container-org85b8c5e" class="outline-3">
|
||||||
<h3 id="org86b1429"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="org85b8c5e"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org19dc834" class="outline-3">
|
<div id="outline-container-orgcafd0f2" class="outline-3">
|
||||||
<h3 id="org19dc834"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="orgcafd0f2"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-8">
|
<div class="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3b92226" class="outline-2">
|
<div id="outline-container-org3576e26" class="outline-2">
|
||||||
<h2 id="org3b92226"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org3576e26"><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-org9246770" class="outline-3">
|
<div id="outline-container-orga85643e" class="outline-3">
|
||||||
<h3 id="org9246770"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="orga85643e"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication with a BLAS interface:
|
Matrix multiplication with a BLAS interface:
|
||||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgd32df19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgedb3300" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1052,8 +1052,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga48c468" class="outline-3">
|
<div id="outline-container-orgf0c368f" class="outline-3">
|
||||||
<h3 id="orga48c468"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="orgf0c368f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
|||||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org1b08c1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1e982a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1248,8 +1248,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b30f5b" class="outline-3">
|
<div id="outline-container-org2836e70" class="outline-3">
|
||||||
<h3 id="org6b30f5b"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org2836e70"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org8ae5ad0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org274db0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37cbf55" class="outline-3">
|
<div id="outline-container-org412d3e4" class="outline-3">
|
||||||
<h3 id="org37cbf55"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org412d3e4"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||||
@ -1374,7 +1374,7 @@ of \(\mathbf{A}\).
|
|||||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org84a95a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcb201cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org26c7c18" class="outline-3">
|
<div id="outline-container-orgafcf8cc" class="outline-3">
|
||||||
<h3 id="org26c7c18"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="orgafcf8cc"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
|
|
||||||
<table id="org525b0bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd935c8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4f65fdc" class="outline-4">
|
<div id="outline-container-orgc0a2985" class="outline-4">
|
||||||
<h4 id="org4f65fdc"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="orgc0a2985"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3610cba" class="outline-3">
|
<div id="outline-container-orgfb36a89" class="outline-3">
|
||||||
<h3 id="org3610cba"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="orgfb36a89"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgedaac40" class="outline-2">
|
<div id="outline-container-orgfefa636" class="outline-2">
|
||||||
<h2 id="orgedaac40"><span class="section-number-2">3</span> Utilities</h2>
|
<h2 id="orgfefa636"><span class="section-number-2">3</span> Utilities</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Trick to make MKL efficient on AMD
|
Trick to make MKL efficient on AMD
|
||||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org16c0e1e">1. Context handling</a>
|
<li><a href="#orged46b97">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4207fc3">1.1. Data structure</a></li>
|
<li><a href="#org72ab5fb">1.1. Data structure</a></li>
|
||||||
<li><a href="#org85ec424">1.2. Creation</a></li>
|
<li><a href="#orgd408365">1.2. Creation</a></li>
|
||||||
<li><a href="#orgafa82bc">1.3. Locking</a></li>
|
<li><a href="#orgc098c94">1.3. Locking</a></li>
|
||||||
<li><a href="#org19b0f20">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#orged578a8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org1c83d58">1.5. Destroy</a></li>
|
<li><a href="#org08a1afe">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org16c0e1e" class="outline-2">
|
<div id="outline-container-orged46b97" class="outline-2">
|
||||||
<h2 id="org16c0e1e"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="orged46b97"><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="org6948783"><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="orge3a553f"><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-org4207fc3" class="outline-3">
|
<div id="outline-container-org72ab5fb" class="outline-3">
|
||||||
<h3 id="org4207fc3"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org72ab5fb"><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="#org85ec424"><code>qmckl_context_create</code></a> <a href="#org1c83d58"><code>qmckl_context_destroy</code></a> and <a href="#org19b0f20"><code>qmckl_context_copy</code></a>
|
<a href="#orgd408365"><code>qmckl_context_create</code></a> <a href="#org08a1afe"><code>qmckl_context_destroy</code></a> and <a href="#orged578a8"><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-org85ec424" class="outline-3">
|
<div id="outline-container-orgd408365" class="outline-3">
|
||||||
<h3 id="org85ec424"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgd408365"><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-orgafa82bc" class="outline-3">
|
<div id="outline-container-orgc098c94" class="outline-3">
|
||||||
<h3 id="orgafa82bc"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="orgc098c94"><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-org19b0f20" class="outline-3">
|
<div id="outline-container-orged578a8" class="outline-3">
|
||||||
<h3 id="org19b0f20"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="orged578a8"><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-org1c83d58" class="outline-3">
|
<div id="outline-container-org08a1afe" class="outline-3">
|
||||||
<h3 id="org1c83d58"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org08a1afe"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#orgfd5f60b">1. Context</a>
|
<li><a href="#orga008cc5">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org593d75e">1.1. Data structure</a></li>
|
<li><a href="#orgafc8953">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgc87d8b8">1.2. Access functions</a></li>
|
<li><a href="#org667b2a0">1.2. Access functions</a></li>
|
||||||
<li><a href="#org47193e6">1.3. Initialization functions</a></li>
|
<li><a href="#orge7c2e39">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org676628f">1.4. Fortran Interfaces</a></li>
|
<li><a href="#orgfbef6e9">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#org4c6bc39">1.5. Test</a></li>
|
<li><a href="#orge1e17e1">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcde4293">2. Computation</a>
|
<li><a href="#org9178167">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdd32fa9">2.1. Determinant matrix</a>
|
<li><a href="#org0573f3e">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1874698">2.1.1. Get</a></li>
|
<li><a href="#org8613c1d">2.1.1. Get</a></li>
|
||||||
<li><a href="#org5a99948">2.1.2. Provide</a></li>
|
<li><a href="#orge15bcfc">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org9394240">2.1.3. Compute alpha</a></li>
|
<li><a href="#org4a2ab5b">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#orge12648d">2.1.4. Compute beta</a></li>
|
<li><a href="#orgf4fbf60">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org37e3998">2.1.5. Test</a></li>
|
<li><a href="#org6e4a7cd">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgeffc160">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#org94651e2">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga6ae1a6">2.2.1. Get</a></li>
|
<li><a href="#org79304f3">2.2.1. Get</a></li>
|
||||||
<li><a href="#org4039a4b">2.2.2. Provide</a></li>
|
<li><a href="#orgcf963a3">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org52546be">2.2.3. Compute alpha</a></li>
|
<li><a href="#orgf8d2dc5">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#org93b7a7a">2.2.4. Compute beta</a></li>
|
<li><a href="#orgc2bd384">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-orgfd5f60b" class="outline-2">
|
<div id="outline-container-orga008cc5" class="outline-2">
|
||||||
<h2 id="orgfd5f60b"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orga008cc5"><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-org593d75e" class="outline-3">
|
<div id="outline-container-orgafc8953" class="outline-3">
|
||||||
<h3 id="org593d75e"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgafc8953"><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-orgc87d8b8" class="outline-3">
|
<div id="outline-container-org667b2a0" class="outline-3">
|
||||||
<h3 id="orgc87d8b8"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org667b2a0"><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-org47193e6" class="outline-3">
|
<div id="outline-container-orge7c2e39" class="outline-3">
|
||||||
<h3 id="org47193e6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orge7c2e39"><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-org676628f" class="outline-3">
|
<div id="outline-container-orgfbef6e9" class="outline-3">
|
||||||
<h3 id="org676628f"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="orgfbef6e9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org4c6bc39" class="outline-3">
|
<div id="outline-container-orge1e17e1" class="outline-3">
|
||||||
<h3 id="org4c6bc39"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="orge1e17e1"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgcde4293" class="outline-2">
|
<div id="outline-container-org9178167" class="outline-2">
|
||||||
<h2 id="orgcde4293"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org9178167"><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-orgdd32fa9" class="outline-3">
|
<div id="outline-container-org0573f3e" class="outline-3">
|
||||||
<h3 id="orgdd32fa9"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org0573f3e"><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-org1874698" class="outline-4">
|
<div id="outline-container-org8613c1d" class="outline-4">
|
||||||
<h4 id="org1874698"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org8613c1d"><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-org5a99948" class="outline-4">
|
<div id="outline-container-orge15bcfc" class="outline-4">
|
||||||
<h4 id="org5a99948"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orge15bcfc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9394240" class="outline-4">
|
<div id="outline-container-org4a2ab5b" class="outline-4">
|
||||||
<h4 id="org9394240"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org4a2ab5b"><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="org2faf86d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org542979a" 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-orge12648d" class="outline-4">
|
<div id="outline-container-orgf4fbf60" class="outline-4">
|
||||||
<h4 id="orge12648d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="orgf4fbf60"><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="org21797e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf4fd093" 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-org37e3998" class="outline-4">
|
<div id="outline-container-org6e4a7cd" class="outline-4">
|
||||||
<h4 id="org37e3998"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="org6e4a7cd"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeffc160" class="outline-3">
|
<div id="outline-container-org94651e2" class="outline-3">
|
||||||
<h3 id="orgeffc160"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="org94651e2"><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-orga6ae1a6" class="outline-4">
|
<div id="outline-container-org79304f3" class="outline-4">
|
||||||
<h4 id="orga6ae1a6"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org79304f3"><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-org4039a4b" class="outline-4">
|
<div id="outline-container-orgcf963a3" class="outline-4">
|
||||||
<h4 id="org4039a4b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgcf963a3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org52546be" class="outline-4">
|
<div id="outline-container-orgf8d2dc5" class="outline-4">
|
||||||
<h4 id="org52546be"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="orgf8d2dc5"><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="orgf87c9c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfcc6f69" 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-org93b7a7a" class="outline-4">
|
<div id="outline-container-orgc2bd384" class="outline-4">
|
||||||
<h4 id="org93b7a7a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="orgc2bd384"><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="orga0a49ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge58a9ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org89e06e8">1. Squared distance</a>
|
<li><a href="#org18f3deb">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6134217">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org4a96dc1">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org728921f">1.1.1. Performance</a></li>
|
<li><a href="#org6e90f9e">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5c11204">2. Distance</a>
|
<li><a href="#orgc82c209">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org19618cb">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org8cbb2b6">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4cf782f">2.1.1. Requirements</a></li>
|
<li><a href="#org9e2f525">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgcf796a7">2.1.2. C header</a></li>
|
<li><a href="#org5e954f1">2.1.2. C header</a></li>
|
||||||
<li><a href="#orge7c6add">2.1.3. Source</a></li>
|
<li><a href="#org43137de">2.1.3. Source</a></li>
|
||||||
<li><a href="#org5bd0efa">2.1.4. Performance</a></li>
|
<li><a href="#org3049706">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org793619b">3. Rescaled Distance</a>
|
<li><a href="#org656d7f9">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9b73057">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org31a49aa">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org97139b5">3.1.1. Requirements</a></li>
|
<li><a href="#orgb749dfa">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org67d0f36">3.1.2. C header</a></li>
|
<li><a href="#org0db647a">3.1.2. C header</a></li>
|
||||||
<li><a href="#org65aaa33">3.1.3. Source</a></li>
|
<li><a href="#orgc6f8773">3.1.3. Source</a></li>
|
||||||
<li><a href="#orgb34a666">3.1.4. Performance</a></li>
|
<li><a href="#orge7d0be9">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org75cc3c5">4. Rescaled Distance Derivatives</a>
|
<li><a href="#orgefc42c0">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgefd0f1f">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
<li><a href="#org2ec7b3e">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org89e06e8" class="outline-2">
|
<div id="outline-container-org18f3deb" class="outline-2">
|
||||||
<h2 id="org89e06e8"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org18f3deb"><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-org6134217" class="outline-3">
|
<div id="outline-container-org4a96dc1" class="outline-3">
|
||||||
<h3 id="org6134217"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org4a96dc1"><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="orgf3644e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgab5b6c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -541,20 +541,27 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_sq</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
A, LDA, B, LDB, C, LDC) <span style="color: #a020f0;">&</span>
|
A, LDA, B, LDB, C, LDC) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
<span style="color: #a020f0;">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_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
||||||
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transa</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transb</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> m</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldb</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldc</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> lda</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(ldc,*)</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldb</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(ldc,n)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldc</span>
|
||||||
|
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z</span>
|
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z</span>
|
||||||
@ -667,13 +674,13 @@ Requirements:
|
|||||||
|
|
||||||
<span style="color: #a020f0;">end select</span>
|
<span style="color: #a020f0;">end select</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_sq_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_sq</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org728921f" class="outline-4">
|
<div id="outline-container-org6e90f9e" class="outline-4">
|
||||||
<h4 id="org728921f"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="org6e90f9e"><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 +690,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5c11204" class="outline-2">
|
<div id="outline-container-orgc82c209" class="outline-2">
|
||||||
<h2 id="org5c11204"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="orgc82c209"><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-org19618cb" class="outline-3">
|
<div id="outline-container-org8cbb2b6" class="outline-3">
|
||||||
<h3 id="org19618cb"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org8cbb2b6"><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 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgf5dd2fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgdd0e164" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -807,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4cf782f" class="outline-4">
|
<div id="outline-container-org9e2f525" class="outline-4">
|
||||||
<h4 id="org4cf782f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org9e2f525"><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 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcf796a7" class="outline-4">
|
<div id="outline-container-org5e954f1" class="outline-4">
|
||||||
<h4 id="orgcf796a7"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="org5e954f1"><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> (
|
||||||
@ -847,24 +854,28 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge7c6add" class="outline-4">
|
<div id="outline-container-org43137de" class="outline-4">
|
||||||
<h4 id="orge7c6add"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="org43137de"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
A, LDA, B, LDB, C, LDC) <span style="color: #a020f0;">&</span>
|
A, LDA, B, LDB, C, LDC) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
<span style="color: #a020f0;">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_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transa</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transb</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> m</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldb</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> lda</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldc</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(ldc,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldb</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(ldc,n)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldc</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z</span>
|
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z</span>
|
||||||
@ -989,14 +1000,14 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
|
|
||||||
<span style="color: #a020f0;">end select</span>
|
<span style="color: #a020f0;">end select</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5bd0efa" class="outline-4">
|
<div id="outline-container-org3049706" class="outline-4">
|
||||||
<h4 id="org5bd0efa"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org3049706"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1006,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org793619b" class="outline-2">
|
<div id="outline-container-org656d7f9" class="outline-2">
|
||||||
<h2 id="org793619b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org656d7f9"><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-org9b73057" class="outline-3">
|
<div id="outline-container-org31a49aa" class="outline-3">
|
||||||
<h3 id="org9b73057"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org31a49aa"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||||
@ -1029,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org033d1ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org487f746" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1137,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org97139b5" class="outline-4">
|
<div id="outline-container-orgb749dfa" class="outline-4">
|
||||||
<h4 id="org97139b5"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="orgb749dfa"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1156,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org67d0f36" class="outline-4">
|
<div id="outline-container-org0db647a" class="outline-4">
|
||||||
<h4 id="org67d0f36"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org0db647a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||||
@ -1178,25 +1189,29 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org65aaa33" class="outline-4">
|
<div id="outline-container-orgc6f8773" class="outline-4">
|
||||||
<h4 id="org65aaa33"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="orgc6f8773"><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: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
||||||
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
<span style="color: #a020f0;">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_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span> ) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transa</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span> ) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transb</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> m</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldb</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> lda</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldc</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(ldc,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldb</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(ldc,n)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldc</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
||||||
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z, dist, rescale_factor_kappa_inv</span>
|
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z, dist, rescale_factor_kappa_inv</span>
|
||||||
@ -1323,14 +1338,14 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
|
|
||||||
<span style="color: #a020f0;">end select</span>
|
<span style="color: #a020f0;">end select</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb34a666" class="outline-4">
|
<div id="outline-container-orge7d0be9" class="outline-4">
|
||||||
<h4 id="orgb34a666"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="orge7d0be9"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1339,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org75cc3c5" class="outline-2">
|
<div id="outline-container-orgefc42c0" class="outline-2">
|
||||||
<h2 id="org75cc3c5"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="orgefc42c0"><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-orgefd0f1f" class="outline-3">
|
<div id="outline-container-org2ec7b3e" class="outline-3">
|
||||||
<h3 id="orgefd0f1f"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
<h3 id="org2ec7b3e"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||||
@ -1399,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orga9e6d88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8063ad9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1485,7 +1500,7 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
|
|
||||||
<tr>
|
<tr>
|
||||||
<td class="org-left"><code>C</code></td>
|
<td class="org-left"><code>C</code></td>
|
||||||
<td class="org-left"><code>double[4][n][ldc]</code></td>
|
<td class="org-left"><code>double[n][ldc][4]</code></td>
|
||||||
<td class="org-left">out</td>
|
<td class="org-left">out</td>
|
||||||
<td class="org-left">Array containing the \(4 \times m \times n\) matrix \(C\)</td>
|
<td class="org-left">Array containing the \(4 \times m \times n\) matrix \(C\)</td>
|
||||||
</tr>
|
</tr>
|
||||||
@ -1542,21 +1557,26 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<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_gl_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_gl</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
||||||
<span style="color: #a020f0;">result</span>(info)
|
<span style="color: #a020f0;">bind</span>(C) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl_constants</span>
|
||||||
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</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_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
||||||
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span>
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span>
|
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span> ) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transa</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
<span style="color: #228b22;">character</span>(<span style="color: #008b8b;">c_char</span> ) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transb</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldb</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> m</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</span>
|
||||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldc</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(4,ldc,*)</span>
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> lda</span>
|
||||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldb</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(4,ldc,n)</span>
|
||||||
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldc</span>
|
||||||
|
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z, dist, dist_inv</span>
|
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z, dist, dist_inv</span>
|
||||||
@ -1642,7 +1662,7 @@ Requirements:
|
|||||||
dist = dsqrt(x*x + y*y + z*z)
|
dist = dsqrt(x*x + y*y + z*z)
|
||||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||||
dist = 69.d0/rescale_factor_kappa
|
dist = 69.d0/rescale_factor_kappa
|
||||||
<span style="color: #a020f0;">endif</span>
|
<span style="color: #a020f0;">endif</span>
|
||||||
dist_inv = 1.0d0/dist
|
dist_inv = 1.0d0/dist
|
||||||
rij = dexp(-rescale_factor_kappa * dist)
|
rij = dexp(-rescale_factor_kappa * dist)
|
||||||
@ -1663,7 +1683,7 @@ Requirements:
|
|||||||
dist = dsqrt(x*x + y*y + z*z)
|
dist = dsqrt(x*x + y*y + z*z)
|
||||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||||
dist = 69.d0/rescale_factor_kappa
|
dist = 69.d0/rescale_factor_kappa
|
||||||
<span style="color: #a020f0;">endif</span>
|
<span style="color: #a020f0;">endif</span>
|
||||||
dist_inv = 1.0d0/dist
|
dist_inv = 1.0d0/dist
|
||||||
rij = dexp(-rescale_factor_kappa * dist)
|
rij = dexp(-rescale_factor_kappa * dist)
|
||||||
@ -1684,7 +1704,7 @@ Requirements:
|
|||||||
dist = dsqrt(x*x + y*y + z*z)
|
dist = dsqrt(x*x + y*y + z*z)
|
||||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||||
dist = 69.d0/rescale_factor_kappa
|
dist = 69.d0/rescale_factor_kappa
|
||||||
<span style="color: #a020f0;">endif</span>
|
<span style="color: #a020f0;">endif</span>
|
||||||
dist_inv = 1.0d0/dist
|
dist_inv = 1.0d0/dist
|
||||||
rij = dexp(-rescale_factor_kappa * dist)
|
rij = dexp(-rescale_factor_kappa * dist)
|
||||||
@ -1705,7 +1725,7 @@ Requirements:
|
|||||||
dist = dsqrt(x*x + y*y + z*z)
|
dist = dsqrt(x*x + y*y + z*z)
|
||||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||||
dist = 69.d0/rescale_factor_kappa
|
dist = 69.d0/rescale_factor_kappa
|
||||||
<span style="color: #a020f0;">endif</span>
|
<span style="color: #a020f0;">endif</span>
|
||||||
dist_inv = 1.0d0/dist
|
dist_inv = 1.0d0/dist
|
||||||
rij = dexp(-rescale_factor_kappa * dist)
|
rij = dexp(-rescale_factor_kappa * dist)
|
||||||
@ -1718,7 +1738,7 @@ Requirements:
|
|||||||
|
|
||||||
<span style="color: #a020f0;">end select</span>
|
<span style="color: #a020f0;">end select</span>
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_gl_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_gl</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -1731,7 +1751,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#orgfc6bda4">1. Context</a>
|
<li><a href="#org91560e1">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9e999f7">1.1. Data structure</a></li>
|
<li><a href="#org71ed15e">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgcbc13a8">1.2. Initialization functions</a></li>
|
<li><a href="#orgde5965c">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org69f21bc">1.3. Access functions</a>
|
<li><a href="#orgcd34342">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdd558b0">1.3.1. Number of electrons</a></li>
|
<li><a href="#org0b006e0">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org965cd21">1.3.2. Number of walkers</a></li>
|
<li><a href="#orge04331e">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#orgc2e8db4">1.3.3. Electron coordinates</a></li>
|
<li><a href="#org86dc47f">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc66fd1f">1.4. Test</a></li>
|
<li><a href="#org50683be">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3e1b235">2. Computation</a>
|
<li><a href="#orgac12265">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd68c4a9">2.1. Electron-electron distances</a>
|
<li><a href="#org5b6aace">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6c38771">2.1.1. Get</a></li>
|
<li><a href="#org2f0fb21">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgac25458">2.1.2. Compute</a></li>
|
<li><a href="#org453e6e5">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgba59090">2.1.3. Test</a></li>
|
<li><a href="#orgeac1667">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4877b67">2.2. Electron-electron potential</a>
|
<li><a href="#orgb35654e">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge28f75e">2.2.1. Get</a></li>
|
<li><a href="#org192a26e">2.2.1. Get</a></li>
|
||||||
<li><a href="#org9b0eec4">2.2.2. Compute</a></li>
|
<li><a href="#orgcd49189">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgba950b1">2.2.3. Test</a></li>
|
<li><a href="#org5ae4f40">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0f002bb">2.3. Electron-nucleus distances</a>
|
<li><a href="#org7ae3071">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc23947c">2.3.1. Get</a></li>
|
<li><a href="#orgaa88e21">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgbfe395f">2.3.2. Compute</a></li>
|
<li><a href="#orgc5fe52a">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orge95b214">2.3.3. Test</a></li>
|
<li><a href="#org9afff53">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgeb17a76">2.4. Electron-nucleus potential</a>
|
<li><a href="#org2f47c43">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4f4d737">2.4.1. Get</a></li>
|
<li><a href="#orgf5c119f">2.4.1. Get</a></li>
|
||||||
<li><a href="#org8977478">2.4.2. Compute</a></li>
|
<li><a href="#orgaf33fea">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org0db7aad">2.4.3. Test</a></li>
|
<li><a href="#org331b278">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfcb578b">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org091f375">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfc6bda4" class="outline-2">
|
<div id="outline-container-org91560e1" class="outline-2">
|
||||||
<h2 id="orgfc6bda4"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org91560e1"><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-org9e999f7" class="outline-3">
|
<div id="outline-container-org71ed15e" class="outline-3">
|
||||||
<h3 id="org9e999f7"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org71ed15e"><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-orgcbc13a8" class="outline-3">
|
<div id="outline-container-orgde5965c" class="outline-3">
|
||||||
<h3 id="orgcbc13a8"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orgde5965c"><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-org69f21bc" class="outline-3">
|
<div id="outline-container-orgcd34342" class="outline-3">
|
||||||
<h3 id="org69f21bc"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="orgcd34342"><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-orgdd558b0" class="outline-4">
|
<div id="outline-container-org0b006e0" class="outline-4">
|
||||||
<h4 id="orgdd558b0"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="org0b006e0"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org965cd21" class="outline-4">
|
<div id="outline-container-orge04331e" class="outline-4">
|
||||||
<h4 id="org965cd21"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="orge04331e"><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-orgc2e8db4" class="outline-4">
|
<div id="outline-container-org86dc47f" class="outline-4">
|
||||||
<h4 id="orgc2e8db4"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="org86dc47f"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-3">
|
<div class="outline-text-4" id="text-1-3-3">
|
||||||
<p>
|
<p>
|
||||||
Returns the current electron coordinates. The pointer is assumed
|
Returns the current electron coordinates. The pointer is assumed
|
||||||
@ -776,8 +776,8 @@ current points.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc66fd1f" class="outline-3">
|
<div id="outline-container-org50683be" class="outline-3">
|
||||||
<h3 id="orgc66fd1f"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org50683be"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e1b235" class="outline-2">
|
<div id="outline-container-orgac12265" class="outline-2">
|
||||||
<h2 id="org3e1b235"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgac12265"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -870,12 +870,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd68c4a9" class="outline-3">
|
<div id="outline-container-org5b6aace" class="outline-3">
|
||||||
<h3 id="orgd68c4a9"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org5b6aace"><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-org6c38771" class="outline-4">
|
<div id="outline-container-org2f0fb21" class="outline-4">
|
||||||
<h4 id="org6c38771"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org2f0fb21"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||||
@ -884,10 +884,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac25458" class="outline-4">
|
<div id="outline-container-org453e6e5" class="outline-4">
|
||||||
<h4 id="orgac25458"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org453e6e5"><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="orgdac3230" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf3ba523" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -992,8 +992,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgba59090" class="outline-4">
|
<div id="outline-container-orgeac1667" class="outline-4">
|
||||||
<h4 id="orgba59090"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgeac1667"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4877b67" class="outline-3">
|
<div id="outline-container-orgb35654e" class="outline-3">
|
||||||
<h3 id="org4877b67"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="orgb35654e"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>ee_potential</code> is given by
|
<code>ee_potential</code> is given by
|
||||||
@ -1046,8 +1046,8 @@ distance.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge28f75e" class="outline-4">
|
<div id="outline-container-org192a26e" class="outline-4">
|
||||||
<h4 id="orge28f75e"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org192a26e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||||
@ -1056,10 +1056,10 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9b0eec4" class="outline-4">
|
<div id="outline-container-orgcd49189" class="outline-4">
|
||||||
<h4 id="org9b0eec4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orgcd49189"><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="orgc0d208f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3c212b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1175,8 +1175,8 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgba950b1" class="outline-4">
|
<div id="outline-container-org5ae4f40" class="outline-4">
|
||||||
<h4 id="orgba950b1"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org5ae4f40"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0f002bb" class="outline-3">
|
<div id="outline-container-org7ae3071" class="outline-3">
|
||||||
<h3 id="org0f002bb"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="org7ae3071"><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-orgc23947c" class="outline-4">
|
<div id="outline-container-orgaa88e21" class="outline-4">
|
||||||
<h4 id="orgc23947c"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgaa88e21"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbfe395f" class="outline-4">
|
<div id="outline-container-orgc5fe52a" class="outline-4">
|
||||||
<h4 id="orgbfe395f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="orgc5fe52a"><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="orgda98485" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8b6de7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge95b214" class="outline-4">
|
<div id="outline-container-org9afff53" class="outline-4">
|
||||||
<h4 id="orge95b214"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org9afff53"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeb17a76" class="outline-3">
|
<div id="outline-container-org2f47c43" class="outline-3">
|
||||||
<h3 id="orgeb17a76"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org2f47c43"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4f4d737" class="outline-4">
|
<div id="outline-container-orgf5c119f" class="outline-4">
|
||||||
<h4 id="org4f4d737"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgf5c119f"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8977478" class="outline-4">
|
<div id="outline-container-orgaf33fea" class="outline-4">
|
||||||
<h4 id="org8977478"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="orgaf33fea"><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="orgb0ae0ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org115dc2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0db7aad" class="outline-4">
|
<div id="outline-container-org331b278" class="outline-4">
|
||||||
<h4 id="org0db7aad"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="org331b278"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-3">
|
<div class="outline-text-4" id="text-2-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfcb578b" class="outline-3">
|
<div id="outline-container-org091f375" class="outline-3">
|
||||||
<h3 id="orgfcb578b"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org091f375"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org6d116c2">-</a></li>
|
<li><a href="#orge585f85">-</a></li>
|
||||||
<li><a href="#org879c004">1. Decoding errors</a></li>
|
<li><a href="#org7c35fa1">1. Decoding errors</a></li>
|
||||||
<li><a href="#org60b6399">2. Data structure in context</a></li>
|
<li><a href="#org02fc264">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgf8e7521">3. Updating errors in the context</a></li>
|
<li><a href="#org2f085e6">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org610c27d">4. Get the error</a></li>
|
<li><a href="#org84283a4">4. Get the error</a></li>
|
||||||
<li><a href="#org00f9bcc">5. Failing</a></li>
|
<li><a href="#org1ae915c">5. Failing</a></li>
|
||||||
<li><a href="#orge38a7b2">6. Last error</a>
|
<li><a href="#org38ded14">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org031111e">6.1. Fortran inteface</a></li>
|
<li><a href="#org032e78d">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org102bf25">7. Helper functions for debugging</a>
|
<li><a href="#orgbed69b8">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcdde4ce">7.1. Fortran inteface</a></li>
|
<li><a href="#org723526b">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6d116c2" class="outline-2">
|
<div id="outline-container-orge585f85" class="outline-2">
|
||||||
<h2 id="org6d116c2">-</h2>
|
<h2 id="orge585f85">-</h2>
|
||||||
<div class="outline-text-2" id="text-org6d116c2">
|
<div class="outline-text-2" id="text-orge585f85">
|
||||||
<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="org5c38bda"><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="orgeddd908"><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="orgda14b62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org690e377" 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-org879c004" class="outline-2">
|
<div id="outline-container-org7c35fa1" class="outline-2">
|
||||||
<h2 id="org879c004"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org7c35fa1"><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-org60b6399" class="outline-2">
|
<div id="outline-container-org02fc264" class="outline-2">
|
||||||
<h2 id="org60b6399"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="org02fc264"><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-orgf8e7521" class="outline-2">
|
<div id="outline-container-org2f085e6" class="outline-2">
|
||||||
<h2 id="orgf8e7521"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org2f085e6"><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-org610c27d" class="outline-2">
|
<div id="outline-container-org84283a4" class="outline-2">
|
||||||
<h2 id="org610c27d"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org84283a4"><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-org00f9bcc" class="outline-2">
|
<div id="outline-container-org1ae915c" class="outline-2">
|
||||||
<h2 id="org00f9bcc"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org1ae915c"><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-orge38a7b2" class="outline-2">
|
<div id="outline-container-org38ded14" class="outline-2">
|
||||||
<h2 id="orge38a7b2"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org38ded14"><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-org031111e" class="outline-3">
|
<div id="outline-container-org032e78d" class="outline-3">
|
||||||
<h3 id="org031111e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="org032e78d"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org102bf25" class="outline-2">
|
<div id="outline-container-orgbed69b8" class="outline-2">
|
||||||
<h2 id="org102bf25"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="orgbed69b8"><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-orgcdde4ce" class="outline-3">
|
<div id="outline-container-org723526b" class="outline-3">
|
||||||
<h3 id="orgcdde4ce"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="org723526b"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Code examples</title>
|
<title>Code examples</title>
|
||||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6bfec90">1. Overlap matrix in the MO basis</a>
|
<li><a href="#orge932e2d">1. Overlap matrix in the MO basis</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org09187bf">1.1. Python</a></li>
|
<li><a href="#org10b1592">1.1. Python</a></li>
|
||||||
<li><a href="#org6633d96">1.2. C</a></li>
|
<li><a href="#org174c4c4">1.2. C</a></li>
|
||||||
<li><a href="#org1d4d2b7">1.3. Fortran</a></li>
|
<li><a href="#orgdeead98">1.3. Fortran</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgae755fa">2. Fortran</a>
|
<li><a href="#orgc926646">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf6beca6">2.1. Checking errors</a></li>
|
<li><a href="#org56c87dd">2.1. Checking errors</a></li>
|
||||||
<li><a href="#org1bf2af4">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#orgf427632">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-org6bfec90" class="outline-2">
|
<div id="outline-container-orge932e2d" class="outline-2">
|
||||||
<h2 id="org6bfec90"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
<h2 id="orge932e2d"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The focal point of this example is the numerical evaluation of the overlap
|
The focal point of this example is the numerical evaluation of the overlap
|
||||||
@ -417,8 +417,8 @@ code.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org09187bf" class="outline-3">
|
<div id="outline-container-org10b1592" class="outline-3">
|
||||||
<h3 id="org09187bf"><span class="section-number-3">1.1</span> Python</h3>
|
<h3 id="org10b1592"><span class="section-number-3">1.1</span> Python</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
In this example, we will compute numerically the overlap
|
In this example, we will compute numerically the overlap
|
||||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6633d96" class="outline-3">
|
<div id="outline-container-org174c4c4" class="outline-3">
|
||||||
<h3 id="org6633d96"><span class="section-number-3">1.2</span> C</h3>
|
<h3 id="org174c4c4"><span class="section-number-3">1.2</span> C</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
In this example, electron-nucleus cusp fitting is added.
|
In this example, electron-nucleus cusp fitting is added.
|
||||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org1d4d2b7" class="outline-3">
|
<div id="outline-container-orgdeead98" class="outline-3">
|
||||||
<h3 id="org1d4d2b7"><span class="section-number-3">1.3</span> Fortran</h3>
|
<h3 id="orgdeead98"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
Here is the same piece of code translated in Fortran
|
Here is the same piece of code translated in Fortran
|
||||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgae755fa" class="outline-2">
|
<div id="outline-container-orgc926646" class="outline-2">
|
||||||
<h2 id="orgae755fa"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="orgc926646"><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-orgf6beca6" class="outline-3">
|
<div id="outline-container-org56c87dd" class="outline-3">
|
||||||
<h3 id="orgf6beca6"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="org56c87dd"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
All QMCkl functions return an error code. A convenient way to handle
|
All QMCkl functions return an error code. A convenient way to handle
|
||||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90" id="orgb539ebc"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="orga505b1a"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1bf2af4" class="outline-3">
|
<div id="outline-container-orgf427632" class="outline-3">
|
||||||
<h3 id="org1bf2af4"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="orgf427632"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following program, in Fortran, computes the values of an atomic
|
The following program, in Fortran, computes the values of an atomic
|
||||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#orgebcae46">1. Context</a>
|
<li><a href="#orgc6af8a4">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgda7e9de">1.1. Data structure</a></li>
|
<li><a href="#org3fb03e0">1.1. Data structure</a></li>
|
||||||
<li><a href="#orge7d77f1">1.2. Access functions</a></li>
|
<li><a href="#org71aa6b4">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcc00b24">2. Computation</a>
|
<li><a href="#org051a019">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge427f2e">2.1. Kinetic energy</a>
|
<li><a href="#orgad842ff">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0f4273d">2.1.1. Get</a></li>
|
<li><a href="#orgcc2b3ba">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgd5a6579">2.1.2. Provide</a></li>
|
<li><a href="#orgb6cf8a0">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org24df6ef">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#org8e43ebe">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#orgb8f130b">2.1.4. Test</a></li>
|
<li><a href="#orgebb1283">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org333e103">2.2. Potential energy</a>
|
<li><a href="#orgfd02405">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4afed24">2.2.1. Get</a></li>
|
<li><a href="#org9096822">2.2.1. Get</a></li>
|
||||||
<li><a href="#org203d6c9">2.2.2. Provide</a></li>
|
<li><a href="#org0944675">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org2e666e8">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org7b29d06">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#org630db8d">2.2.4. Test</a></li>
|
<li><a href="#orgf7f725b">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1a47884">2.3. Local energy</a>
|
<li><a href="#org32e1019">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7f5d089">2.3.1. Get</a></li>
|
<li><a href="#orgdcad007">2.3.1. Get</a></li>
|
||||||
<li><a href="#org3809fa7">2.3.2. Provide</a></li>
|
<li><a href="#org5fe1a56">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org119cc63">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org9e8a791">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#orgebd9b3c">2.3.4. Test</a></li>
|
<li><a href="#orga4a807c">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb0cc97e">2.4. Drift vector</a>
|
<li><a href="#org599ae61">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org700c8dc">2.4.1. Get</a></li>
|
<li><a href="#orgbe3b77a">2.4.1. Get</a></li>
|
||||||
<li><a href="#org39d00a0">2.4.2. Provide</a></li>
|
<li><a href="#orgf02dcce">2.4.2. Provide</a></li>
|
||||||
<li><a href="#orgbb524ce">2.4.3. Compute drift vector</a></li>
|
<li><a href="#orgd263624">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#org74cbbf1">2.4.4. Test</a></li>
|
<li><a href="#orgf64e327">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-orgebcae46" class="outline-2">
|
<div id="outline-container-orgc6af8a4" class="outline-2">
|
||||||
<h2 id="orgebcae46"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgc6af8a4"><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-orgda7e9de" class="outline-3">
|
<div id="outline-container-org3fb03e0" class="outline-3">
|
||||||
<h3 id="orgda7e9de"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org3fb03e0"><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-orge7d77f1" class="outline-3">
|
<div id="outline-container-org71aa6b4" class="outline-3">
|
||||||
<h3 id="orge7d77f1"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org71aa6b4"><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-orgcc00b24" class="outline-2">
|
<div id="outline-container-org051a019" class="outline-2">
|
||||||
<h2 id="orgcc00b24"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org051a019"><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-orge427f2e" class="outline-3">
|
<div id="outline-container-orgad842ff" class="outline-3">
|
||||||
<h3 id="orge427f2e"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="orgad842ff"><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-org0f4273d" class="outline-4">
|
<div id="outline-container-orgcc2b3ba" class="outline-4">
|
||||||
<h4 id="org0f4273d"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgcc2b3ba"><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-orgd5a6579" class="outline-4">
|
<div id="outline-container-orgb6cf8a0" class="outline-4">
|
||||||
<h4 id="orgd5a6579"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgb6cf8a0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org24df6ef" class="outline-4">
|
<div id="outline-container-org8e43ebe" class="outline-4">
|
||||||
<h4 id="org24df6ef"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="org8e43ebe"><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="org83d5a5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8c6ce33" 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-orgb8f130b" class="outline-4">
|
<div id="outline-container-orgebb1283" class="outline-4">
|
||||||
<h4 id="orgb8f130b"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="orgebb1283"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org333e103" class="outline-3">
|
<div id="outline-container-orgfd02405" class="outline-3">
|
||||||
<h3 id="org333e103"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="orgfd02405"><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-org4afed24" class="outline-4">
|
<div id="outline-container-org9096822" class="outline-4">
|
||||||
<h4 id="org4afed24"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org9096822"><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-org203d6c9" class="outline-4">
|
<div id="outline-container-org0944675" class="outline-4">
|
||||||
<h4 id="org203d6c9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org0944675"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e666e8" class="outline-4">
|
<div id="outline-container-org7b29d06" class="outline-4">
|
||||||
<h4 id="org2e666e8"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org7b29d06"><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="orgb426fad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfeef0d7" 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-org630db8d" class="outline-4">
|
<div id="outline-container-orgf7f725b" class="outline-4">
|
||||||
<h4 id="org630db8d"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="orgf7f725b"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1a47884" class="outline-3">
|
<div id="outline-container-org32e1019" class="outline-3">
|
||||||
<h3 id="org1a47884"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="org32e1019"><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-org7f5d089" class="outline-4">
|
<div id="outline-container-orgdcad007" class="outline-4">
|
||||||
<h4 id="org7f5d089"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgdcad007"><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-org3809fa7" class="outline-4">
|
<div id="outline-container-org5fe1a56" class="outline-4">
|
||||||
<h4 id="org3809fa7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org5fe1a56"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org119cc63" class="outline-4">
|
<div id="outline-container-org9e8a791" class="outline-4">
|
||||||
<h4 id="org119cc63"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org9e8a791"><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="org21f1d07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd423fe0" 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-orgebd9b3c" class="outline-4">
|
<div id="outline-container-orga4a807c" class="outline-4">
|
||||||
<h4 id="orgebd9b3c"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="orga4a807c"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb0cc97e" class="outline-3">
|
<div id="outline-container-org599ae61" class="outline-3">
|
||||||
<h3 id="orgb0cc97e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="org599ae61"><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-org700c8dc" class="outline-4">
|
<div id="outline-container-orgbe3b77a" class="outline-4">
|
||||||
<h4 id="org700c8dc"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgbe3b77a"><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-org39d00a0" class="outline-4">
|
<div id="outline-container-orgf02dcce" class="outline-4">
|
||||||
<h4 id="org39d00a0"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="orgf02dcce"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbb524ce" class="outline-4">
|
<div id="outline-container-orgd263624" class="outline-4">
|
||||||
<h4 id="orgbb524ce"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="orgd263624"><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="orgb33691c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4f21b4c" 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-org74cbbf1" class="outline-4">
|
<div id="outline-container-orgf64e327" class="outline-4">
|
||||||
<h4 id="org74cbbf1"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="orgf64e327"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org8561e9f">1. Memory data structure for the context</a></li>
|
<li><a href="#org91db7e4">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org1bf609b">2. Passing info to allocation routines</a></li>
|
<li><a href="#org3e65ff0">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#orgda72682">3. Allocation/deallocation functions</a></li>
|
<li><a href="#org8ee4a4d">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#org243d638">4. Get the size of a memory block</a></li>
|
<li><a href="#org379444f">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8561e9f" class="outline-2">
|
<div id="outline-container-org91db7e4" class="outline-2">
|
||||||
<h2 id="org8561e9f"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org91db7e4"><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-org1bf609b" class="outline-2">
|
<div id="outline-container-org3e65ff0" class="outline-2">
|
||||||
<h2 id="org1bf609b"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="org3e65ff0"><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-orgda72682" class="outline-2">
|
<div id="outline-container-org8ee4a4d" class="outline-2">
|
||||||
<h2 id="orgda72682"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="org8ee4a4d"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Memory allocation inside the library should be done with
|
Memory allocation inside the library should be done with
|
||||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org243d638" class="outline-2">
|
<div id="outline-container-org379444f" class="outline-2">
|
||||||
<h2 id="org243d638"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="org379444f"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Molecular Orbitals</title>
|
<title>Molecular Orbitals</title>
|
||||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org52bc2e3">1. Context</a>
|
<li><a href="#orgc886f57">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org254c3ca">1.1. Data structure</a></li>
|
<li><a href="#orgdfb1074">1.1. Data structure</a></li>
|
||||||
<li><a href="#org47b3a31">1.2. Initialization functions</a></li>
|
<li><a href="#orgb53923a">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#orgf722e9f">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#org4828171">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#org652de74">1.4. Access functions</a>
|
<li><a href="#org4ae790c">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgba03662">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#org1218bfa">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org61d75df">1.5. Update</a>
|
<li><a href="#org4d69400">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf0cde82">1.5.1. Fortran interface</a></li>
|
<li><a href="#org93a6017">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org31449c3">2. Computation</a>
|
<li><a href="#orgd066d94">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge6e18a4">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#orga44fcb3">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#orgbc911fd">2.2. Computation of MOs: values only</a>
|
<li><a href="#org4b1f71c">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc7738c4">2.2.1. Get</a></li>
|
<li><a href="#orgfa8369c">2.2.1. Get</a></li>
|
||||||
<li><a href="#orga217c9c">2.2.2. Provide</a></li>
|
<li><a href="#org63b5b3a">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgf225122">2.2.3. Compute</a></li>
|
<li><a href="#org2115c58">2.2.3. Compute</a></li>
|
||||||
<li><a href="#org9e5c3aa">2.2.4. HPC version</a></li>
|
<li><a href="#orgae6c921">2.2.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org565609c">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#orgc424629">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org71b9e46">2.3.1. Get</a></li>
|
<li><a href="#org5e30140">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgdddbd0e">2.3.2. Provide</a></li>
|
<li><a href="#org630affa">2.3.2. Provide</a></li>
|
||||||
<li><a href="#orge9535fb">2.3.3. Compute</a></li>
|
<li><a href="#orgd519cbd">2.3.3. Compute</a></li>
|
||||||
<li><a href="#orgd40506a">2.3.4. HPC version</a></li>
|
<li><a href="#org13e4f16">2.3.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7156886">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#orgf265513">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org78bcc48">2.4.1. Compute</a></li>
|
<li><a href="#org3f951e1">2.4.1. Compute</a></li>
|
||||||
<li><a href="#org860b6ec">2.4.2. HPC version</a></li>
|
<li><a href="#org86136df">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd9b8a37">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#orgd42ff00">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1b84a0f">2.5.1. Compute</a></li>
|
<li><a href="#org5cef511">2.5.1. Compute</a></li>
|
||||||
<li><a href="#orga0526d8">2.5.2. HPC version</a></li>
|
<li><a href="#org57e336e">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org49fcc37">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#org5282dc3">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org934708d">2.6.1. Fortran interface</a></li>
|
<li><a href="#orgd909c64">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org831b855">2.7. Test</a></li>
|
<li><a href="#org2535d86">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org52bc2e3" class="outline-2">
|
<div id="outline-container-orgc886f57" class="outline-2">
|
||||||
<h2 id="org52bc2e3"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgc886f57"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -486,8 +486,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org254c3ca" class="outline-3">
|
<div id="outline-container-orgdfb1074" class="outline-3">
|
||||||
<h3 id="org254c3ca"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgdfb1074"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||||
@ -544,8 +544,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org47b3a31" class="outline-3">
|
<div id="outline-container-orgb53923a" class="outline-3">
|
||||||
<h3 id="org47b3a31"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orgb53923a"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf722e9f" class="outline-3">
|
<div id="outline-container-org4828171" class="outline-3">
|
||||||
<h3 id="orgf722e9f"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="org4828171"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To activate the cusp adjustment, the user must enter the radius of
|
To activate the cusp adjustment, the user must enter the radius of
|
||||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org652de74" class="outline-3">
|
<div id="outline-container-org4ae790c" class="outline-3">
|
||||||
<h3 id="org652de74"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="org4ae790c"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the AOs have been provided, the following
|
When all the data for the AOs have been provided, the following
|
||||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgba03662" class="outline-4">
|
<div id="outline-container-org1218bfa" class="outline-4">
|
||||||
<h4 id="orgba03662"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="org1218bfa"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org61d75df" class="outline-3">
|
<div id="outline-container-org4d69400" class="outline-3">
|
||||||
<h3 id="org61d75df"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="org4d69400"><span class="section-number-3">1.5</span> Update</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf0cde82" class="outline-4">
|
<div id="outline-container-org93a6017" class="outline-4">
|
||||||
<h4 id="orgf0cde82"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org93a6017"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org31449c3" class="outline-2">
|
<div id="outline-container-orgd066d94" class="outline-2">
|
||||||
<h2 id="org31449c3"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgd066d94"><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-orge6e18a4" class="outline-3">
|
<div id="outline-container-orga44fcb3" class="outline-3">
|
||||||
<h3 id="orge6e18a4"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="orga44fcb3"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgbc911fd" class="outline-3">
|
<div id="outline-container-org4b1f71c" class="outline-3">
|
||||||
<h3 id="orgbc911fd"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org4b1f71c"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc7738c4" class="outline-4">
|
<div id="outline-container-orgfa8369c" class="outline-4">
|
||||||
<h4 id="orgc7738c4"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgfa8369c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga217c9c" class="outline-4">
|
<div id="outline-container-org63b5b3a" class="outline-4">
|
||||||
<h4 id="orga217c9c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org63b5b3a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf225122" class="outline-4">
|
<div id="outline-container-org2115c58" class="outline-4">
|
||||||
<h4 id="orgf225122"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="org2115c58"><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="org5ee4d18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb4dd65f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e5c3aa" class="outline-4">
|
<div id="outline-container-orgae6c921" class="outline-4">
|
||||||
<h4 id="org9e5c3aa"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="orgae6c921"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-4">
|
<div class="outline-text-4" id="text-2-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org565609c" class="outline-3">
|
<div id="outline-container-orgc424629" class="outline-3">
|
||||||
<h3 id="org565609c"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="orgc424629"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org71b9e46" class="outline-4">
|
<div id="outline-container-org5e30140" class="outline-4">
|
||||||
<h4 id="org71b9e46"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org5e30140"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdddbd0e" class="outline-4">
|
<div id="outline-container-org630affa" class="outline-4">
|
||||||
<h4 id="orgdddbd0e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org630affa"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge9535fb" class="outline-4">
|
<div id="outline-container-orgd519cbd" class="outline-4">
|
||||||
<h4 id="orge9535fb"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="orgd519cbd"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<table id="org8fad56f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org440e8b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd40506a" class="outline-4">
|
<div id="outline-container-org13e4f16" class="outline-4">
|
||||||
<h4 id="orgd40506a"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
<h4 id="org13e4f16"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-4">
|
<div class="outline-text-4" id="text-2-3-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7156886" class="outline-3">
|
<div id="outline-container-orgf265513" class="outline-3">
|
||||||
<h3 id="org7156886"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="orgf265513"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org78bcc48" class="outline-4">
|
<div id="outline-container-org3f951e1" class="outline-4">
|
||||||
<h4 id="org78bcc48"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="org3f951e1"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<table id="org348897d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org562c2d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org860b6ec" class="outline-4">
|
<div id="outline-container-org86136df" class="outline-4">
|
||||||
<h4 id="org860b6ec"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="org86136df"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-2">
|
<div class="outline-text-4" id="text-2-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9b8a37" class="outline-3">
|
<div id="outline-container-orgd42ff00" class="outline-3">
|
||||||
<h3 id="orgd9b8a37"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="orgd42ff00"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1b84a0f" class="outline-4">
|
<div id="outline-container-org5cef511" class="outline-4">
|
||||||
<h4 id="org1b84a0f"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="org5cef511"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<table id="org00ab595" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf35cecb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga0526d8" class="outline-4">
|
<div id="outline-container-org57e336e" class="outline-4">
|
||||||
<h4 id="orga0526d8"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="org57e336e"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-2">
|
<div class="outline-text-4" id="text-2-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org49fcc37" class="outline-3">
|
<div id="outline-container-org5282dc3" class="outline-3">
|
||||||
<h3 id="org49fcc37"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="org5282dc3"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
When evaluating Slater determinants, the value of the determinants
|
When evaluating Slater determinants, the value of the determinants
|
||||||
@ -2341,19 +2341,19 @@ correct range.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org934708d" class="outline-4">
|
<div id="outline-container-orgd909c64" class="outline-4">
|
||||||
<h4 id="org934708d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="orgd909c64"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org831b855" class="outline-3">
|
<div id="outline-container-org2535d86" class="outline-3">
|
||||||
<h3 id="org831b855"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="org2535d86"><span class="section-number-3">2.7</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#orge79b24d">1. Context</a>
|
<li><a href="#orgd88be23">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3242dd1">1.1. Data structure</a></li>
|
<li><a href="#org42c41b0">1.1. Data structure</a></li>
|
||||||
<li><a href="#org75116a5">1.2. Access functions</a></li>
|
<li><a href="#org8822680">1.2. Access functions</a></li>
|
||||||
<li><a href="#org6a82c7a">1.3. Initialization functions</a></li>
|
<li><a href="#org1515209">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgc898c80">1.4. Test</a></li>
|
<li><a href="#org7003ba2">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org898dfc6">2. Computation</a>
|
<li><a href="#orga74f03c">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3651b15">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org087fd54">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9df6620">2.1.1. Get</a></li>
|
<li><a href="#org951df5f">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgb54f8f0">2.1.2. Compute</a></li>
|
<li><a href="#orgd0ad40e">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org57fde1e">2.1.3. Test</a></li>
|
<li><a href="#orgeedf8f1">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdae5f55">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org63f129f">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbb7157e">2.2.1. Get</a></li>
|
<li><a href="#orgc6b4bf2">2.2.1. Get</a></li>
|
||||||
<li><a href="#org19294f2">2.2.2. Compute</a></li>
|
<li><a href="#org8e39201">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgebd54bf">2.2.3. Test</a></li>
|
<li><a href="#orga571adb">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-orge79b24d" class="outline-2">
|
<div id="outline-container-orgd88be23" class="outline-2">
|
||||||
<h2 id="orge79b24d"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgd88be23"><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-org3242dd1" class="outline-3">
|
<div id="outline-container-org42c41b0" class="outline-3">
|
||||||
<h3 id="org3242dd1"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org42c41b0"><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-org75116a5" class="outline-3">
|
<div id="outline-container-org8822680" class="outline-3">
|
||||||
<h3 id="org75116a5"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org8822680"><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-org6a82c7a" class="outline-3">
|
<div id="outline-container-org1515209" class="outline-3">
|
||||||
<h3 id="org6a82c7a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org1515209"><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-orgc898c80" class="outline-3">
|
<div id="outline-container-org7003ba2" class="outline-3">
|
||||||
<h3 id="orgc898c80"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org7003ba2"><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-org898dfc6" class="outline-2">
|
<div id="outline-container-orga74f03c" class="outline-2">
|
||||||
<h2 id="org898dfc6"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orga74f03c"><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-org3651b15" class="outline-3">
|
<div id="outline-container-org087fd54" class="outline-3">
|
||||||
<h3 id="org3651b15"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org087fd54"><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-org9df6620" class="outline-4">
|
<div id="outline-container-org951df5f" class="outline-4">
|
||||||
<h4 id="org9df6620"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org951df5f"><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-orgb54f8f0" class="outline-4">
|
<div id="outline-container-orgd0ad40e" class="outline-4">
|
||||||
<h4 id="orgb54f8f0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgd0ad40e"><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="org4dad3c5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org78b5a47" 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-org57fde1e" class="outline-4">
|
<div id="outline-container-orgeedf8f1" class="outline-4">
|
||||||
<h4 id="org57fde1e"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgeedf8f1"><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-orgdae5f55" class="outline-3">
|
<div id="outline-container-org63f129f" class="outline-3">
|
||||||
<h3 id="orgdae5f55"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org63f129f"><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-orgbb7157e" class="outline-4">
|
<div id="outline-container-orgc6b4bf2" class="outline-4">
|
||||||
<h4 id="orgbb7157e"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgc6b4bf2"><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-org19294f2" class="outline-4">
|
<div id="outline-container-org8e39201" class="outline-4">
|
||||||
<h4 id="org19294f2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org8e39201"><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="org94618c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org46bb289" 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-orgebd54bf" class="outline-4">
|
<div id="outline-container-orga571adb" class="outline-4">
|
||||||
<h4 id="orgebd54bf"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orga571adb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org32ad935">1. Control of the numerical precision</a></li>
|
<li><a href="#org21cfe06">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org37dd180">2. Precision</a></li>
|
<li><a href="#orgd51c53c">2. Precision</a></li>
|
||||||
<li><a href="#org48e1436">3. Range</a></li>
|
<li><a href="#org09c4790">3. Range</a></li>
|
||||||
<li><a href="#orgea59ba9">4. Helper functions</a></li>
|
<li><a href="#org00b997f">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org32ad935" class="outline-2">
|
<div id="outline-container-org21cfe06" class="outline-2">
|
||||||
<h2 id="org32ad935"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="org21cfe06"><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="orgca0ee78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf540da1" 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-org37dd180" class="outline-2">
|
<div id="outline-container-orgd51c53c" class="outline-2">
|
||||||
<h2 id="org37dd180"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="orgd51c53c"><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-org48e1436" class="outline-2">
|
<div id="outline-container-org09c4790" class="outline-2">
|
||||||
<h2 id="org48e1436"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org09c4790"><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-orgea59ba9" class="outline-2">
|
<div id="outline-container-org00b997f" class="outline-2">
|
||||||
<h2 id="orgea59ba9"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org00b997f"><span class="section-number-2">4</span> Helper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org9b47162">1. Context</a>
|
<li><a href="#orgc1e5b8f">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgafae65c">1.1. Data structure</a></li>
|
<li><a href="#orgf9871b9">1.1. Data structure</a></li>
|
||||||
<li><a href="#org10e0d2f">1.2. Access functions</a>
|
<li><a href="#orgca05fb8">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org02a1c49">1.2.1. Number of points</a></li>
|
<li><a href="#org125c4db">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org5038941">1.2.2. Point coordinates</a></li>
|
<li><a href="#org7354b14">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org62fe592">1.3. Initialization functions</a></li>
|
<li><a href="#org49efbd5">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org352a431">1.4. Test</a></li>
|
<li><a href="#org807b1ce">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9b47162" class="outline-2">
|
<div id="outline-container-orgc1e5b8f" class="outline-2">
|
||||||
<h2 id="org9b47162"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgc1e5b8f"><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-orgafae65c" class="outline-3">
|
<div id="outline-container-orgf9871b9" class="outline-3">
|
||||||
<h3 id="orgafae65c"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgf9871b9"><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-org10e0d2f" class="outline-3">
|
<div id="outline-container-orgca05fb8" class="outline-3">
|
||||||
<h3 id="org10e0d2f"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgca05fb8"><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-org02a1c49" class="outline-4">
|
<div id="outline-container-org125c4db" class="outline-4">
|
||||||
<h4 id="org02a1c49"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org125c4db"><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-org5038941" class="outline-4">
|
<div id="outline-container-org7354b14" class="outline-4">
|
||||||
<h4 id="org5038941"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org7354b14"><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-org62fe592" class="outline-3">
|
<div id="outline-container-org49efbd5" class="outline-3">
|
||||||
<h3 id="org62fe592"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org49efbd5"><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-org352a431" class="outline-3">
|
<div id="outline-container-org807b1ce" class="outline-3">
|
||||||
<h3 id="org352a431"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org807b1ce"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Sherman-Morrison-Woodbury</title>
|
<title>Sherman-Morrison-Woodbury</title>
|
||||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0d02690">1. Headers</a></li>
|
<li><a href="#org11989b2">1. Headers</a></li>
|
||||||
<li><a href="#orgab0293f">2. Naïve Sherman-Morrison</a>
|
<li><a href="#org61d9d3d">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1daae4d">2.1. <code>qmckl_sm_naive</code></a>
|
<li><a href="#org79ceedb">2.1. <code>qmckl_sm_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge92f4b5">2.1.1. Introduction</a></li>
|
<li><a href="#org154311c">2.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgc6def71">2.1.2. API</a></li>
|
<li><a href="#orga347771">2.1.2. API</a></li>
|
||||||
<li><a href="#org222343b">2.1.3. Requirements</a></li>
|
<li><a href="#orgc643967">2.1.3. Requirements</a></li>
|
||||||
<li><a href="#org83b21f0">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org250c56d">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdc8ef37">2.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org1cd480d">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org86f822c">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org12d56b7">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgfef2fbb">2.1.6. C sources</a></li>
|
<li><a href="#orge0978cf">2.1.6. C sources</a></li>
|
||||||
<li><a href="#org4441ce5">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org9e4ee61">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org37618f4">2.1.8. Performance</a></li>
|
<li><a href="#org47f9f20">2.1.8. Performance</a></li>
|
||||||
<li><a href="#org6ad76f0">2.1.9. Tests</a></li>
|
<li><a href="#org521f6b5">2.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7c1e84d">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
<li><a href="#org2a0a369">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3b8931d">3.1. <code>qmckl_sm_splitting_core</code></a>
|
<li><a href="#orge58f4c8">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb9dadb9">3.1.1. Introduction</a></li>
|
<li><a href="#org29967cc">3.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgc77b3f4">3.1.2. API</a></li>
|
<li><a href="#orgb9fbdae">3.1.2. API</a></li>
|
||||||
<li><a href="#orgf2d3f7c">3.1.3. Requirements</a></li>
|
<li><a href="#org20a1047">3.1.3. Requirements</a></li>
|
||||||
<li><a href="#org02caa0c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org09b0c66">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5f87787">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#org07e4940">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcdd3631">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org960e6c0">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org1353a02">3.1.6. C sources</a></li>
|
<li><a href="#org663d625">3.1.6. C sources</a></li>
|
||||||
<li><a href="#org9e83106">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orga888746">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org0dc0855">3.1.8. Performance</a></li>
|
<li><a href="#org4c75075">3.1.8. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org65482f5">4. Woodbury 2x2</a>
|
<li><a href="#org78b0712">4. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3e6e545">4.1. <code>qmckl_woodbury_2x2</code></a>
|
<li><a href="#orge7c2356">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6b6e9fa">4.1.1. Introduction</a></li>
|
<li><a href="#orga82df63">4.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgd775a9d">4.1.2. API</a></li>
|
<li><a href="#org7ce0381">4.1.2. API</a></li>
|
||||||
<li><a href="#org3d84c3a">4.1.3. Requirements</a></li>
|
<li><a href="#org996c685">4.1.3. Requirements</a></li>
|
||||||
<li><a href="#org9983d1c">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org303e069">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgff1f970">4.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org2c24493">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf5310c3">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgbbba29b">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org42967b2">4.1.6. C sources</a></li>
|
<li><a href="#org71cbff6">4.1.6. C sources</a></li>
|
||||||
<li><a href="#org58ac1aa">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgd341aea">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org68013d2">4.1.8. Performance</a></li>
|
<li><a href="#orgcbb5046">4.1.8. Performance</a></li>
|
||||||
<li><a href="#orgd1a8df4">4.1.9. Tests</a></li>
|
<li><a href="#org421c397">4.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2f2b6bb">5. Woodbury 3x3</a>
|
<li><a href="#org5d58aef">5. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org695e0ba">5.1. <code>qmckl_woodbury_3x3</code></a>
|
<li><a href="#orgc2831aa">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc3d52c0">5.1.1. Introduction</a></li>
|
<li><a href="#orge29c347">5.1.1. Introduction</a></li>
|
||||||
<li><a href="#org17da470">5.1.2. API</a></li>
|
<li><a href="#org1cca719">5.1.2. API</a></li>
|
||||||
<li><a href="#orgd051f5c">5.1.3. Requirements</a></li>
|
<li><a href="#orga9f22a7">5.1.3. Requirements</a></li>
|
||||||
<li><a href="#org9bb5c54">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org85bf05a">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1991c19">5.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org32c5a8a">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4677015">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgfad53be">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org9e0e05d">5.1.6. C sources</a></li>
|
<li><a href="#org9d0db69">5.1.6. C sources</a></li>
|
||||||
<li><a href="#orgdf4176d">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org0e69a99">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org6ae59fc">5.1.8. Performance</a></li>
|
<li><a href="#org571a825">5.1.8. Performance</a></li>
|
||||||
<li><a href="#org5203c5c">5.1.9. Tests</a></li>
|
<li><a href="#org7116580">5.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge83377e">6. Sherman-Morrison with Slagel Splitting</a>
|
<li><a href="#org58b1d9c">6. Sherman-Morrison with Slagel Splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org88e75a8">6.1. <code>qmckl_sm_splitting</code></a>
|
<li><a href="#org54ee1b2">6.1. <code>qmckl_sm_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4271c98">6.1.1. Introduction</a></li>
|
<li><a href="#org135ffd7">6.1.1. Introduction</a></li>
|
||||||
<li><a href="#org75c5104">6.1.2. API</a></li>
|
<li><a href="#org763277a">6.1.2. API</a></li>
|
||||||
<li><a href="#orgfe56887">6.1.3. Requirements</a></li>
|
<li><a href="#org5a2a969">6.1.3. Requirements</a></li>
|
||||||
<li><a href="#orgb28419b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgacfeadc">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2ee2bd6">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#org4e99dc0">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org71b7223">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgab3e7a8">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgba6f26a">6.1.6. C source</a></li>
|
<li><a href="#orgae32602">6.1.6. C source</a></li>
|
||||||
<li><a href="#orgd508e9d">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org911adce">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org55ed75b">6.1.8. Performance…</a></li>
|
<li><a href="#org192cc07">6.1.8. Performance…</a></li>
|
||||||
<li><a href="#org092b303">6.1.9. Test</a></li>
|
<li><a href="#org6754919">6.1.9. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgee99132">7. End of files</a></li>
|
<li><a href="#org075d28b">7. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0d02690" class="outline-2">
|
<div id="outline-container-org11989b2" class="outline-2">
|
||||||
<h2 id="org0d02690"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="org11989b2"><span class="section-number-2">1</span> Headers</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgab0293f" class="outline-2">
|
<div id="outline-container-org61d9d3d" class="outline-2">
|
||||||
<h2 id="orgab0293f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="org61d9d3d"><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-org1daae4d" class="outline-3">
|
<div id="outline-container-org79ceedb" class="outline-3">
|
||||||
<h3 id="org1daae4d"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
<h3 id="org79ceedb"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge92f4b5" class="outline-4">
|
<div id="outline-container-org154311c" class="outline-4">
|
||||||
<h4 id="orge92f4b5"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
<h4 id="org154311c"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc6def71" class="outline-4">
|
<div id="outline-container-orga347771" class="outline-4">
|
||||||
<h4 id="orgc6def71"><span class="section-number-4">2.1.2</span> API</h4>
|
<h4 id="orga347771"><span class="section-number-4">2.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="org0bcebfd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4c6063f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org222343b" class="outline-4">
|
<div id="outline-container-orgc643967" class="outline-4">
|
||||||
<h4 id="org222343b"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
<h4 id="orgc643967"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org83b21f0" class="outline-4">
|
<div id="outline-container-org250c56d" class="outline-4">
|
||||||
<h4 id="org83b21f0"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org250c56d"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdc8ef37" class="outline-5">
|
<div id="outline-container-org1cd480d" class="outline-5">
|
||||||
<h5 id="orgdc8ef37"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org1cd480d"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-4-1">
|
<div class="outline-text-5" id="text-2-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org86f822c" class="outline-4">
|
<div id="outline-container-org12d56b7" class="outline-4">
|
||||||
<h4 id="org86f822c"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org12d56b7"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-5">
|
<div class="outline-text-4" id="text-2-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfef2fbb" class="outline-4">
|
<div id="outline-container-orge0978cf" class="outline-4">
|
||||||
<h4 id="orgfef2fbb"><span class="section-number-4">2.1.6</span> C sources</h4>
|
<h4 id="orge0978cf"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-6">
|
<div class="outline-text-4" id="text-2-1-6">
|
||||||
<p>
|
<p>
|
||||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
|||||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="orgc9879bd"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
<pre class="src src-c" id="orgd659c97"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
|||||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="orge1a6492"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgef104ce"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
|||||||
Python script that generated C switch cases that call individual kernel instances.
|
Python script that generated C switch cases that call individual kernel instances.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org66138b0"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org43924ca"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: </span>
|
<span style="color: #8b2252;">case {Dim}: </span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||||
<span style="color: #8b2252;"> N_updates,</span>
|
<span style="color: #8b2252;"> N_updates,</span>
|
||||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4441ce5" class="outline-4">
|
<div id="outline-container-org9e4ee61" class="outline-4">
|
||||||
<h4 id="org4441ce5"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org9e4ee61"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-7">
|
<div class="outline-text-4" id="text-2-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37618f4" class="outline-4">
|
<div id="outline-container-org47f9f20" class="outline-4">
|
||||||
<h4 id="org37618f4"><span class="section-number-4">2.1.8</span> Performance</h4>
|
<h4 id="org47f9f20"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-8">
|
<div class="outline-text-4" id="text-2-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6ad76f0" class="outline-4">
|
<div id="outline-container-org521f6b5" class="outline-4">
|
||||||
<h4 id="org6ad76f0"><span class="section-number-4">2.1.9</span> Tests</h4>
|
<h4 id="org521f6b5"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-9">
|
<div class="outline-text-4" id="text-2-1-9">
|
||||||
<p>
|
<p>
|
||||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org7c1e84d" class="outline-2">
|
<div id="outline-container-org2a0a369" class="outline-2">
|
||||||
<h2 id="org7c1e84d"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
<h2 id="org2a0a369"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org3b8931d" class="outline-3">
|
<div id="outline-container-orge58f4c8" class="outline-3">
|
||||||
<h3 id="org3b8931d"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
<h3 id="orge58f4c8"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb9dadb9" class="outline-4">
|
<div id="outline-container-org29967cc" class="outline-4">
|
||||||
<h4 id="orgb9dadb9"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
<h4 id="org29967cc"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc77b3f4" class="outline-4">
|
<div id="outline-container-orgb9fbdae" class="outline-4">
|
||||||
<h4 id="orgc77b3f4"><span class="section-number-4">3.1.2</span> API</h4>
|
<h4 id="orgb9fbdae"><span class="section-number-4">3.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<table id="orgc7a2873" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4b812a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2d3f7c" class="outline-4">
|
<div id="outline-container-org20a1047" class="outline-4">
|
||||||
<h4 id="orgf2d3f7c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
<h4 id="org20a1047"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>LDS >= 2</code></li>
|
<li><code>LDS >= 2</code></li>
|
||||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org02caa0c" class="outline-4">
|
<div id="outline-container-org09b0c66" class="outline-4">
|
||||||
<h4 id="org02caa0c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org09b0c66"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5f87787" class="outline-5">
|
<div id="outline-container-org07e4940" class="outline-5">
|
||||||
<h5 id="org5f87787"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="org07e4940"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-3-1-4-1">
|
<div class="outline-text-5" id="text-3-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcdd3631" class="outline-4">
|
<div id="outline-container-org960e6c0" class="outline-4">
|
||||||
<h4 id="orgcdd3631"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org960e6c0"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-5">
|
<div class="outline-text-4" id="text-3-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1353a02" class="outline-4">
|
<div id="outline-container-org663d625" class="outline-4">
|
||||||
<h4 id="org1353a02"><span class="section-number-4">3.1.6</span> C sources</h4>
|
<h4 id="org663d625"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-6">
|
<div class="outline-text-4" id="text-3-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org7e7e5ce"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
<pre class="src src-c" id="org623365d"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org734795d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org1865c28"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="orge77925e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgff99cdd"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</span>
|
<span style="color: #8b2252;"> context,</span>
|
||||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e83106" class="outline-4">
|
<div id="outline-container-orga888746" class="outline-4">
|
||||||
<h4 id="org9e83106"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orga888746"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-7">
|
<div class="outline-text-4" id="text-3-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0dc0855" class="outline-4">
|
<div id="outline-container-org4c75075" class="outline-4">
|
||||||
<h4 id="org0dc0855"><span class="section-number-4">3.1.8</span> Performance</h4>
|
<h4 id="org4c75075"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-8">
|
<div class="outline-text-4" id="text-3-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org65482f5" class="outline-2">
|
<div id="outline-container-org78b0712" class="outline-2">
|
||||||
<h2 id="org65482f5"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
<h2 id="org78b0712"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org3e6e545" class="outline-3">
|
<div id="outline-container-orge7c2356" class="outline-3">
|
||||||
<h3 id="org3e6e545"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
<h3 id="orge7c2356"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b6e9fa" class="outline-4">
|
<div id="outline-container-orga82df63" class="outline-4">
|
||||||
<h4 id="org6b6e9fa"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
<h4 id="orga82df63"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-1">
|
<div class="outline-text-4" id="text-4-1-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd775a9d" class="outline-4">
|
<div id="outline-container-org7ce0381" class="outline-4">
|
||||||
<h4 id="orgd775a9d"><span class="section-number-4">4.1.2</span> API</h4>
|
<h4 id="org7ce0381"><span class="section-number-4">4.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-2">
|
<div class="outline-text-4" id="text-4-1-2">
|
||||||
<table id="org70d6598" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org69fa7ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3d84c3a" class="outline-4">
|
<div id="outline-container-org996c685" class="outline-4">
|
||||||
<h4 id="org3d84c3a"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
<h4 id="org996c685"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-3">
|
<div class="outline-text-4" id="text-4-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9983d1c" class="outline-4">
|
<div id="outline-container-org303e069" class="outline-4">
|
||||||
<h4 id="org9983d1c"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org303e069"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-4">
|
<div class="outline-text-4" id="text-4-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgff1f970" class="outline-5">
|
<div id="outline-container-org2c24493" class="outline-5">
|
||||||
<h5 id="orgff1f970"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org2c24493"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-4-1-4-1">
|
<div class="outline-text-5" id="text-4-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf5310c3" class="outline-4">
|
<div id="outline-container-orgbbba29b" class="outline-4">
|
||||||
<h4 id="orgf5310c3"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgbbba29b"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-5">
|
<div class="outline-text-4" id="text-4-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org42967b2" class="outline-4">
|
<div id="outline-container-org71cbff6" class="outline-4">
|
||||||
<h4 id="org42967b2"><span class="section-number-4">4.1.6</span> C sources</h4>
|
<h4 id="org71cbff6"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-6">
|
<div class="outline-text-4" id="text-4-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org7308ede"><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="org89ec0da"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org58ac1aa" class="outline-4">
|
<div id="outline-container-orgd341aea" class="outline-4">
|
||||||
<h4 id="org58ac1aa"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgd341aea"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-7">
|
<div class="outline-text-4" id="text-4-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68013d2" class="outline-4">
|
<div id="outline-container-orgcbb5046" class="outline-4">
|
||||||
<h4 id="org68013d2"><span class="section-number-4">4.1.8</span> Performance</h4>
|
<h4 id="orgcbb5046"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-8">
|
<div class="outline-text-4" id="text-4-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd1a8df4" class="outline-4">
|
<div id="outline-container-org421c397" class="outline-4">
|
||||||
<h4 id="orgd1a8df4"><span class="section-number-4">4.1.9</span> Tests</h4>
|
<h4 id="org421c397"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-9">
|
<div class="outline-text-4" id="text-4-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org2f2b6bb" class="outline-2">
|
<div id="outline-container-org5d58aef" class="outline-2">
|
||||||
<h2 id="org2f2b6bb"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
<h2 id="org5d58aef"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org695e0ba" class="outline-3">
|
<div id="outline-container-orgc2831aa" class="outline-3">
|
||||||
<h3 id="org695e0ba"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
<h3 id="orgc2831aa"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc3d52c0" class="outline-4">
|
<div id="outline-container-orge29c347" class="outline-4">
|
||||||
<h4 id="orgc3d52c0"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
<h4 id="orge29c347"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org17da470" class="outline-4">
|
<div id="outline-container-org1cca719" class="outline-4">
|
||||||
<h4 id="org17da470"><span class="section-number-4">5.1.2</span> API</h4>
|
<h4 id="org1cca719"><span class="section-number-4">5.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<table id="orgcbc522c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org19397f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd051f5c" class="outline-4">
|
<div id="outline-container-orga9f22a7" class="outline-4">
|
||||||
<h4 id="orgd051f5c"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
<h4 id="orga9f22a7"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9bb5c54" class="outline-4">
|
<div id="outline-container-org85bf05a" class="outline-4">
|
||||||
<h4 id="org9bb5c54"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org85bf05a"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-4">
|
<div class="outline-text-4" id="text-5-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1991c19" class="outline-5">
|
<div id="outline-container-org32c5a8a" class="outline-5">
|
||||||
<h5 id="org1991c19"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org32c5a8a"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-5-1-4-1">
|
<div class="outline-text-5" id="text-5-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4677015" class="outline-4">
|
<div id="outline-container-orgfad53be" class="outline-4">
|
||||||
<h4 id="org4677015"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgfad53be"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-5">
|
<div class="outline-text-4" id="text-5-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e0e05d" class="outline-4">
|
<div id="outline-container-org9d0db69" class="outline-4">
|
||||||
<h4 id="org9e0e05d"><span class="section-number-4">5.1.6</span> C sources</h4>
|
<h4 id="org9d0db69"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-6">
|
<div class="outline-text-4" id="text-5-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org8e5b4dc"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
<pre class="src src-c" id="orgd6bc7c9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdf4176d" class="outline-4">
|
<div id="outline-container-org0e69a99" class="outline-4">
|
||||||
<h4 id="orgdf4176d"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org0e69a99"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-7">
|
<div class="outline-text-4" id="text-5-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6ae59fc" class="outline-4">
|
<div id="outline-container-org571a825" class="outline-4">
|
||||||
<h4 id="org6ae59fc"><span class="section-number-4">5.1.8</span> Performance</h4>
|
<h4 id="org571a825"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-8">
|
<div class="outline-text-4" id="text-5-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5203c5c" class="outline-4">
|
<div id="outline-container-org7116580" class="outline-4">
|
||||||
<h4 id="org5203c5c"><span class="section-number-4">5.1.9</span> Tests</h4>
|
<h4 id="org7116580"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-9">
|
<div class="outline-text-4" id="text-5-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orge83377e" class="outline-2">
|
<div id="outline-container-org58b1d9c" class="outline-2">
|
||||||
<h2 id="orge83377e"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
<h2 id="org58b1d9c"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org88e75a8" class="outline-3">
|
<div id="outline-container-org54ee1b2" class="outline-3">
|
||||||
<h3 id="org88e75a8"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
<h3 id="org54ee1b2"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-6-1">
|
<div class="outline-text-3" id="text-6-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4271c98" class="outline-4">
|
<div id="outline-container-org135ffd7" class="outline-4">
|
||||||
<h4 id="org4271c98"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
<h4 id="org135ffd7"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-1">
|
<div class="outline-text-4" id="text-6-1-1">
|
||||||
<p>
|
<p>
|
||||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org75c5104" class="outline-4">
|
<div id="outline-container-org763277a" class="outline-4">
|
||||||
<h4 id="org75c5104"><span class="section-number-4">6.1.2</span> API</h4>
|
<h4 id="org763277a"><span class="section-number-4">6.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-2">
|
<div class="outline-text-4" id="text-6-1-2">
|
||||||
<table id="orga72ff16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfc9ca04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfe56887" class="outline-4">
|
<div id="outline-container-org5a2a969" class="outline-4">
|
||||||
<h4 id="orgfe56887"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
<h4 id="org5a2a969"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-3">
|
<div class="outline-text-4" id="text-6-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb28419b" class="outline-4">
|
<div id="outline-container-orgacfeadc" class="outline-4">
|
||||||
<h4 id="orgb28419b"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgacfeadc"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-4">
|
<div class="outline-text-4" id="text-6-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2ee2bd6" class="outline-5">
|
<div id="outline-container-org4e99dc0" class="outline-5">
|
||||||
<h5 id="org2ee2bd6"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="org4e99dc0"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-6-1-4-1">
|
<div class="outline-text-5" id="text-6-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org71b7223" class="outline-4">
|
<div id="outline-container-orgab3e7a8" class="outline-4">
|
||||||
<h4 id="org71b7223"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgab3e7a8"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-5">
|
<div class="outline-text-4" id="text-6-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgba6f26a" class="outline-4">
|
<div id="outline-container-orgae32602" class="outline-4">
|
||||||
<h4 id="orgba6f26a"><span class="section-number-4">6.1.6</span> C source</h4>
|
<h4 id="orgae32602"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-6">
|
<div class="outline-text-4" id="text-6-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org7a46df3"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org0407740"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</span>
|
<span style="color: #8b2252;"> context,</span>
|
||||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd508e9d" class="outline-4">
|
<div id="outline-container-org911adce" class="outline-4">
|
||||||
<h4 id="orgd508e9d"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org911adce"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-7">
|
<div class="outline-text-4" id="text-6-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org55ed75b" class="outline-4">
|
<div id="outline-container-org192cc07" class="outline-4">
|
||||||
<h4 id="org55ed75b"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
<h4 id="org192cc07"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-8">
|
<div class="outline-text-4" id="text-6-1-8">
|
||||||
<p>
|
<p>
|
||||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org092b303" class="outline-4">
|
<div id="outline-container-org6754919" class="outline-4">
|
||||||
<h4 id="org092b303"><span class="section-number-4">6.1.9</span> Test</h4>
|
<h4 id="org6754919"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-9">
|
<div class="outline-text-4" id="text-6-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgee99132" class="outline-2">
|
<div id="outline-container-org075d28b" class="outline-2">
|
||||||
<h2 id="orgee99132"><span class="section-number-2">7</span> End of files</h2>
|
<h2 id="org075d28b"><span class="section-number-2">7</span> End of files</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org0d8a95a">1. CHBrClF</a>
|
<li><a href="#org6da91e0">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb483f99">1.1. XYZ coordinates</a></li>
|
<li><a href="#orga78d6c1">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orgdcd6bd1">1.2. Atomic basis set</a></li>
|
<li><a href="#orgc81b580">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#orgb805fd7">1.3. Molecular orbitals</a></li>
|
<li><a href="#org3616585">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#orgb7016c1">1.4. Electron coordinates</a></li>
|
<li><a href="#org776d0bf">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5fda904">2. N2</a>
|
<li><a href="#org7f5085c">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org729b476">2.1. XYZ coordinates</a></li>
|
<li><a href="#org7693cfb">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org25a2811">2.2. Electron coordinates</a></li>
|
<li><a href="#orgeff84a7">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#orgc737515">2.3. Jastrow related data</a></li>
|
<li><a href="#org8236943">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0d8a95a" class="outline-2">
|
<div id="outline-container-org6da91e0" class="outline-2">
|
||||||
<h2 id="org0d8a95a"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="org6da91e0"><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-orgb483f99" class="outline-3">
|
<div id="outline-container-orga78d6c1" class="outline-3">
|
||||||
<h3 id="orgb483f99"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="orga78d6c1"><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-orgdcd6bd1" class="outline-3">
|
<div id="outline-container-orgc81b580" class="outline-3">
|
||||||
<h3 id="orgdcd6bd1"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="orgc81b580"><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-orgb805fd7" class="outline-3">
|
<div id="outline-container-org3616585" class="outline-3">
|
||||||
<h3 id="orgb805fd7"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org3616585"><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-orgb7016c1" class="outline-3">
|
<div id="outline-container-org776d0bf" class="outline-3">
|
||||||
<h3 id="orgb7016c1"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org776d0bf"><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-org5fda904" class="outline-2">
|
<div id="outline-container-org7f5085c" class="outline-2">
|
||||||
<h2 id="org5fda904"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org7f5085c"><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-org729b476" class="outline-3">
|
<div id="outline-container-org7693cfb" class="outline-3">
|
||||||
<h3 id="org729b476"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="org7693cfb"><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-org25a2811" class="outline-3">
|
<div id="outline-container-orgeff84a7" class="outline-3">
|
||||||
<h3 id="org25a2811"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="orgeff84a7"><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-orgc737515" class="outline-3">
|
<div id="outline-container-org8236943" class="outline-3">
|
||||||
<h3 id="orgc737515"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org8236943"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
This test is mainly for the Jastrow factor and was supplied by
|
||||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<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="#org96b28c4">1. Local functions</a>
|
<li><a href="#org9d3f805">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb5b5a13">1.1. Open file</a></li>
|
<li><a href="#org9b1230a">1.1. Open file</a></li>
|
||||||
<li><a href="#orgee09608">1.2. Electron</a></li>
|
<li><a href="#orga444730">1.2. Electron</a></li>
|
||||||
<li><a href="#org9a6a46f">1.3. Nucleus</a>
|
<li><a href="#org4d5caf7">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7316996">1.3.1. Number of nuclei</a></li>
|
<li><a href="#org4dc1606">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#org3ca509c">1.3.2. Nuclear charges</a></li>
|
<li><a href="#org90f6ebe">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#orgb7085e3">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#orgb75c192">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1ce9802">1.4. Basis set and AOs</a>
|
<li><a href="#org93f6e86">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9642f0d">1.4.1. Basis set type</a></li>
|
<li><a href="#orga61e72a">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#org1825dcb">1.4.2. Number of shells</a></li>
|
<li><a href="#org48e0404">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#org7fd2d3d">1.4.3. Number of primitives</a></li>
|
<li><a href="#orgc7d3cf9">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#org3b7f461">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#org3e0b7b9">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#org6c8c70a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#orga14dffa">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#org708c246">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#orgbaf7eb9">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#orgfbd63e0">1.4.7. Angular momentum</a></li>
|
<li><a href="#org2c96300">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#org34a3bc6">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org10259be">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#orgd0cbd45">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#org1cdf0ac">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#orgc205067">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#org1e9516a">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#org10534c9">1.4.11. Exponents</a></li>
|
<li><a href="#orgf978524">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#org7ff92e0">1.4.12. Coefficients</a></li>
|
<li><a href="#org712baf1">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#org01b74d6">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#orgebc3cee">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org4033c40">1.4.14. AO Normalization</a></li>
|
<li><a href="#org5452640">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb2a655f">1.5. Molecular orbitals</a>
|
<li><a href="#org64f0022">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org378b9bd">1.5.1. Number of MOs</a></li>
|
<li><a href="#org79bee4e">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#org7047904">1.5.2. MO coefficients</a></li>
|
<li><a href="#orgdec1363">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org398d08b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#orga9d3371">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf5c4a4c">2. Read everything</a></li>
|
<li><a href="#org1089bc4">2. Read everything</a></li>
|
||||||
<li><a href="#org506ecfe">3. Test</a>
|
<li><a href="#orgaf8c3d3">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga709191">3.0.1. Electrons</a></li>
|
<li><a href="#orgf47af15">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#orga2ee1e7">3.0.2. Nuclei</a></li>
|
<li><a href="#org6558434">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#orgfebb092">3.0.3. Atomic basis</a></li>
|
<li><a href="#org8e85308">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#org4650c5e">3.0.4. MO Basis</a></li>
|
<li><a href="#orga3a93ce">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-org96b28c4" class="outline-2">
|
<div id="outline-container-org9d3f805" class="outline-2">
|
||||||
<h2 id="org96b28c4"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org9d3f805"><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-orgb5b5a13" class="outline-3">
|
<div id="outline-container-org9b1230a" class="outline-3">
|
||||||
<h3 id="orgb5b5a13"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="org9b1230a"><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-orgee09608" class="outline-3">
|
<div id="outline-container-orga444730" class="outline-3">
|
||||||
<h3 id="orgee09608"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="orga444730"><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-org9a6a46f" class="outline-3">
|
<div id="outline-container-org4d5caf7" class="outline-3">
|
||||||
<h3 id="org9a6a46f"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org4d5caf7"><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-org7316996" class="outline-4">
|
<div id="outline-container-org4dc1606" class="outline-4">
|
||||||
<h4 id="org7316996"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="org4dc1606"><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-org3ca509c" class="outline-4">
|
<div id="outline-container-org90f6ebe" class="outline-4">
|
||||||
<h4 id="org3ca509c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="org90f6ebe"><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-orgb7085e3" class="outline-4">
|
<div id="outline-container-orgb75c192" class="outline-4">
|
||||||
<h4 id="orgb7085e3"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="orgb75c192"><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-org1ce9802" class="outline-3">
|
<div id="outline-container-org93f6e86" class="outline-3">
|
||||||
<h3 id="org1ce9802"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org93f6e86"><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-org9642f0d" class="outline-4">
|
<div id="outline-container-orga61e72a" class="outline-4">
|
||||||
<h4 id="org9642f0d"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="orga61e72a"><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-org1825dcb" class="outline-4">
|
<div id="outline-container-org48e0404" class="outline-4">
|
||||||
<h4 id="org1825dcb"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="org48e0404"><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-org7fd2d3d" class="outline-4">
|
<div id="outline-container-orgc7d3cf9" class="outline-4">
|
||||||
<h4 id="org7fd2d3d"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="orgc7d3cf9"><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-org3b7f461" class="outline-4">
|
<div id="outline-container-org3e0b7b9" class="outline-4">
|
||||||
<h4 id="org3b7f461"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="org3e0b7b9"><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-org6c8c70a" class="outline-4">
|
<div id="outline-container-orga14dffa" class="outline-4">
|
||||||
<h4 id="org6c8c70a"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="orga14dffa"><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-org708c246" class="outline-4">
|
<div id="outline-container-orgbaf7eb9" class="outline-4">
|
||||||
<h4 id="org708c246"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="orgbaf7eb9"><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-orgfbd63e0" class="outline-4">
|
<div id="outline-container-org2c96300" class="outline-4">
|
||||||
<h4 id="orgfbd63e0"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org2c96300"><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-org34a3bc6" class="outline-4">
|
<div id="outline-container-org10259be" class="outline-4">
|
||||||
<h4 id="org34a3bc6"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org10259be"><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-orgd0cbd45" class="outline-4">
|
<div id="outline-container-org1cdf0ac" class="outline-4">
|
||||||
<h4 id="orgd0cbd45"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="org1cdf0ac"><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-orgc205067" class="outline-4">
|
<div id="outline-container-org1e9516a" class="outline-4">
|
||||||
<h4 id="orgc205067"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="org1e9516a"><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-org10534c9" class="outline-4">
|
<div id="outline-container-orgf978524" class="outline-4">
|
||||||
<h4 id="org10534c9"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="orgf978524"><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-org7ff92e0" class="outline-4">
|
<div id="outline-container-org712baf1" class="outline-4">
|
||||||
<h4 id="org7ff92e0"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="org712baf1"><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-org01b74d6" class="outline-4">
|
<div id="outline-container-orgebc3cee" class="outline-4">
|
||||||
<h4 id="org01b74d6"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="orgebc3cee"><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-org4033c40" class="outline-4">
|
<div id="outline-container-org5452640" class="outline-4">
|
||||||
<h4 id="org4033c40"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="org5452640"><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-orgb2a655f" class="outline-3">
|
<div id="outline-container-org64f0022" class="outline-3">
|
||||||
<h3 id="orgb2a655f"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="org64f0022"><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-org378b9bd" class="outline-4">
|
<div id="outline-container-org79bee4e" class="outline-4">
|
||||||
<h4 id="org378b9bd"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="org79bee4e"><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-org7047904" class="outline-4">
|
<div id="outline-container-orgdec1363" class="outline-4">
|
||||||
<h4 id="org7047904"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="orgdec1363"><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-org398d08b" class="outline-3">
|
<div id="outline-container-orga9d3371" class="outline-3">
|
||||||
<h3 id="org398d08b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="orga9d3371"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf5c4a4c" class="outline-2">
|
<div id="outline-container-org1089bc4" class="outline-2">
|
||||||
<h2 id="orgf5c4a4c"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="org1089bc4"><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-org506ecfe" class="outline-2">
|
<div id="outline-container-orgaf8c3d3" class="outline-2">
|
||||||
<h2 id="org506ecfe"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="orgaf8c3d3"><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-orga709191" class="outline-4">
|
<div id="outline-container-orgf47af15" class="outline-4">
|
||||||
<h4 id="orga709191"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="orgf47af15"><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-orga2ee1e7" class="outline-4">
|
<div id="outline-container-org6558434" class="outline-4">
|
||||||
<h4 id="orga2ee1e7"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="org6558434"><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-orgfebb092" class="outline-4">
|
<div id="outline-container-org8e85308" class="outline-4">
|
||||||
<h4 id="orgfebb092"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="org8e85308"><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-org4650c5e" class="outline-4">
|
<div id="outline-container-orga3a93ce" class="outline-4">
|
||||||
<h4 id="org4650c5e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="orga3a93ce"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-4">
|
<div class="outline-text-4" id="text-3-0-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-21 Thu 11:04 -->
|
<!-- 2023-09-25 Mon 16:04 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Verificarlo CI</title>
|
<title>Verificarlo CI</title>
|
||||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc5e152b">1. Verificarlo probes</a>
|
<li><a href="#orgc1fb80e">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a3faee">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org72c7203">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#orga776487">1.2. Standard probe, without check</a></li>
|
<li><a href="#org18c7e55">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#orge3c64a4">1.3. Probe with absolute check</a></li>
|
<li><a href="#org5402d7b">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#orgbaca0d0">1.4. Probe with relative check</a></li>
|
<li><a href="#orgc737b77">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#orga44e4c1">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org82be52f">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge5a7b29">2. Fortran wrappers</a></li>
|
<li><a href="#orgedbc3a8">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc5e152b" class="outline-2">
|
<div id="outline-container-orgc1fb80e" class="outline-2">
|
||||||
<h2 id="orgc5e152b"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="orgc1fb80e"><span class="section-number-2">1</span> Verificarlo probes</h2>
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<div class="outline-text-2" id="text-1">
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<div class="outline-text-2" id="text-1">
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<p>
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<p>
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This file contains utility functions to enable the Verificarlo
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This file contains utility functions to enable the Verificarlo
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@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
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</div>
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</div>
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<div id="outline-container-org0a3faee" class="outline-3">
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<div id="outline-container-org72c7203" class="outline-3">
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<h3 id="org0a3faee"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
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<h3 id="org72c7203"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</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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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
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<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
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@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
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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-orga776487" class="outline-3">
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<div id="outline-container-org18c7e55" class="outline-3">
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<h3 id="orga776487"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
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<h3 id="org18c7e55"><span class="section-number-3">1.2</span> Standard probe, without check</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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<ul class="org-ul">
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<ul class="org-ul">
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<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
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<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
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||||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
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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-orge3c64a4" class="outline-3">
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<div id="outline-container-org5402d7b" class="outline-3">
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<h3 id="orge3c64a4"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org5402d7b"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
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||||||
<div class="outline-text-3" id="text-1-3">
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<div class="outline-text-3" id="text-1-3">
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||||||
<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>
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</div>
|
||||||
</div>
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</div>
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||||||
|
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||||||
<div id="outline-container-orgbaca0d0" class="outline-3">
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<div id="outline-container-orgc737b77" class="outline-3">
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||||||
<h3 id="orgbaca0d0"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="orgc737b77"><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-orga44e4c1" class="outline-3">
|
<div id="outline-container-org82be52f" class="outline-3">
|
||||||
<h3 id="orga44e4c1"><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="org82be52f"><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-orge5a7b29" class="outline-2">
|
<div id="outline-container-orgedbc3a8" class="outline-2">
|
||||||
<h2 id="orge5a7b29"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="orgedbc3a8"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||||
@ -672,7 +672,7 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-09-21 Thu 11:04</p>
|
<p class="date">Created: 2023-09-25 Mon 16:04</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