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<head>
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<!-- 2023-09-26 Tue 14:03 -->
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<!-- 2023-09-26 Tue 14:11 -->
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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: 2023-09-26 Tue 14:03</p>
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<p class="date">Created: 2023-09-26 Tue 14:11</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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qmckl.html
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qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2023-09-26 Tue 14:04 -->
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<!-- 2023-09-26 Tue 14:11 -->
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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="#orged78551">1. Installing QMCkl</a>
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<li><a href="#orgbe2793f">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgb8195c0">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org8f57141">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org0c576e1">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#org0162872">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="#orgc773cad">2. Using QMCkl</a></li>
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<li><a href="#orgc26d9d0">2. Using QMCkl</a></li>
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<li><a href="#org4072ea8">3. Developing in QMCkl</a>
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<li><a href="#orgfbaa86c">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org0ae0c37">3.1. Literate programming</a></li>
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<li><a href="#orgead2fa3">3.1. Literate programming</a></li>
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<li><a href="#orge4599c8">3.2. Source code editing</a></li>
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<li><a href="#orgeb8c211">3.2. Source code editing</a></li>
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<li><a href="#org2737a2b">3.3. Choice of the programming language</a></li>
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<li><a href="#org6daf036">3.3. Choice of the programming language</a></li>
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<li><a href="#org6cbaee4">3.4. Coding rules</a></li>
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<li><a href="#orgc041f27">3.4. Coding rules</a></li>
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<li><a href="#org170fff3">3.5. Design of the library</a></li>
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<li><a href="#orga39597d">3.5. Design of the library</a></li>
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<li><a href="#orge3c4bdc">3.6. Naming conventions</a></li>
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<li><a href="#org8f6220e">3.6. Naming conventions</a></li>
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<li><a href="#org734bc15">3.7. Application programming interface</a></li>
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<li><a href="#orgb0ec8f1">3.7. Application programming interface</a></li>
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<li><a href="#orgacf462f">3.8. Global state</a></li>
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<li><a href="#orgbb9b6b8">3.8. Global state</a></li>
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<li><a href="#orgae43e14">3.9. Headers</a></li>
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<li><a href="#org0d29954">3.9. Headers</a></li>
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<li><a href="#orgc20fee4">3.10. Low-level functions</a></li>
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<li><a href="#org1473b7b">3.10. Low-level functions</a></li>
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<li><a href="#org72d8064">3.11. High-level functions</a></li>
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<li><a href="#orgccb55bf">3.11. High-level functions</a></li>
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<li><a href="#org4fa54a4">3.12. Numerical precision</a></li>
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<li><a href="#org640ebce">3.12. Numerical precision</a></li>
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<li><a href="#org7f1bd17">3.13. Algorithms</a></li>
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<li><a href="#orgf271d22">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-orged78551" class="outline-2">
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<div id="outline-container-orgbe2793f" class="outline-2">
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<h2 id="orged78551"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="orgbe2793f"><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-orgb8195c0" class="outline-3">
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<div id="outline-container-org8f57141" class="outline-3">
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<h3 id="orgb8195c0"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="org8f57141"><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-org0c576e1" class="outline-3">
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<div id="outline-container-org0162872" class="outline-3">
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<h3 id="org0c576e1"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="org0162872"><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-orgc773cad" class="outline-2">
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<div id="outline-container-orgc26d9d0" class="outline-2">
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<h2 id="orgc773cad"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="orgc26d9d0"><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-org4072ea8" class="outline-2">
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<div id="outline-container-orgfbaa86c" class="outline-2">
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<h2 id="org4072ea8"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="orgfbaa86c"><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-org0ae0c37" class="outline-3">
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<div id="outline-container-orgead2fa3" class="outline-3">
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<h3 id="org0ae0c37"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="orgead2fa3"><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-orge4599c8" class="outline-3">
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<div id="outline-container-orgeb8c211" class="outline-3">
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<h3 id="orge4599c8"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="orgeb8c211"><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-org2737a2b" class="outline-3">
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<div id="outline-container-org6daf036" class="outline-3">
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<h3 id="org2737a2b"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="org6daf036"><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-org6cbaee4" class="outline-3">
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<div id="outline-container-orgc041f27" class="outline-3">
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<h3 id="org6cbaee4"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="orgc041f27"><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-org170fff3" class="outline-3">
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<div id="outline-container-orga39597d" class="outline-3">
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<h3 id="org170fff3"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="orga39597d"><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-orge3c4bdc" class="outline-3">
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<div id="outline-container-org8f6220e" class="outline-3">
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<h3 id="orge3c4bdc"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="org8f6220e"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<div class="outline-text-3" id="text-3-6">
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<div class="outline-text-3" id="text-3-6">
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<p>
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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</div>
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</div>
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</div>
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<div id="outline-container-org734bc15" class="outline-3">
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<div id="outline-container-orgb0ec8f1" class="outline-3">
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<h3 id="org734bc15"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="orgb0ec8f1"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-3-7">
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<div class="outline-text-3" id="text-3-7">
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<p>
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<p>
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In the C language, the number of bits used by the integer types can change
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgacf462f" class="outline-3">
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<div id="outline-container-orgbb9b6b8" class="outline-3">
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<h3 id="orgacf462f"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="orgbb9b6b8"><span class="section-number-3">3.8</span> Global state</h3>
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||||||
<div class="outline-text-3" id="text-3-8">
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<div class="outline-text-3" id="text-3-8">
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<p>
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<p>
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Global variables should be avoided in the library, because it is
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Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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possible that one single program needs to use multiple instances
|
||||||
of the library. To solve this problem we propose to use a pointer
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of the library. To solve this problem we propose to use a pointer
|
||||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||||
<code>qmckl_context_create</code> function. The <a id="org1a809da">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org5071525">=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-orgae43e14" class="outline-3">
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<div id="outline-container-org0d29954" class="outline-3">
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<h3 id="orgae43e14"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="org0d29954"><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-orgc20fee4" class="outline-3">
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<div id="outline-container-org1473b7b" class="outline-3">
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<h3 id="orgc20fee4"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="org1473b7b"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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<p>
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<p>
|
||||||
Low-level functions are very simple functions which are leaves of
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Low-level functions are very simple functions which are leaves of
|
||||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
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|||||||
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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="#org1a809da"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#org5071525"><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-org72d8064" class="outline-3">
|
<div id="outline-container-orgccb55bf" class="outline-3">
|
||||||
<h3 id="org72d8064"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="orgccb55bf"><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-org4fa54a4" class="outline-3">
|
<div id="outline-container-org640ebce" class="outline-3">
|
||||||
<h3 id="org4fa54a4"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org640ebce"><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="#org1a809da"><code>context</code></a> variable.
|
specified in the <a href="#org5071525"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7f1bd17" class="outline-3">
|
<div id="outline-container-orgf271d22" class="outline-3">
|
||||||
<h3 id="org7f1bd17"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="orgf271d22"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org40d1b68">1. Introduction</a></li>
|
<li><a href="#org542b5ec">1. Introduction</a></li>
|
||||||
<li><a href="#org0dc4878">2. Context</a>
|
<li><a href="#org7bbc5fd">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgce0398d">2.1. Constant data</a>
|
<li><a href="#org1455a04">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdc70780">2.1.1. Initialization functions</a>
|
<li><a href="#org43f7056">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc5b0ff9">2.1.1.1. C interface</a></li>
|
<li><a href="#org1d70fb0">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#org3f9e6e9">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#orgb0e84c9">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3992eeb">2.1.2. Access functions</a>
|
<li><a href="#org90cc6b3">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbc0d312">2.1.2.1. C interface</a></li>
|
<li><a href="#org242805d">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#org5516f33">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#org1ba9968">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org97881bd">2.2. Computed data</a>
|
<li><a href="#org8995659">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4f2e721">2.2.1. After initialization</a></li>
|
<li><a href="#org51153cc">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#org7980cbb">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#orgaf8520b">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#org6560ea2">2.2.3. Access functions</a></li>
|
<li><a href="#org31ee901">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1edbc8e">3. Radial part</a>
|
<li><a href="#orgb0ad3a1">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb417476">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#org4f747f6">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org9c94986">3.2. Computation of primitives</a></li>
|
<li><a href="#org55356b7">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org85202c7">3.3. Computation of shells</a></li>
|
<li><a href="#orgbd90f1d">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org59a62c5">4. Polynomial part</a>
|
<li><a href="#orgdac5f18">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf34b4e0">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#orgc79df2e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#org90831a4">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#org2e5c483">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org26dab10">5. Combining radial and polynomial parts</a>
|
<li><a href="#org6c0db02">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org619ce00">5.1. Values only</a>
|
<li><a href="#org6b1bf62">5.1. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8d170f3">5.1.1. Unoptimized version</a></li>
|
<li><a href="#org6a0ec5a">5.1.1. Unoptimized version</a></li>
|
||||||
<li><a href="#orgb59ff7a">5.1.2. HPC version</a></li>
|
<li><a href="#org3b42990">5.1.2. HPC version</a></li>
|
||||||
<li><a href="#orge4feb9e">5.1.3. Interfaces</a></li>
|
<li><a href="#orgd4018b4">5.1.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9b6becd">5.2. Value, gradients, Laplacian</a>
|
<li><a href="#orgf54d62c">5.2. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3663e5d">5.2.1. Reference version</a></li>
|
<li><a href="#org8666a07">5.2.1. Reference version</a></li>
|
||||||
<li><a href="#orgfa63a36">5.2.2. HPC version</a></li>
|
<li><a href="#org0ddbf69">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#org7e09c02">5.2.3. Interfaces</a></li>
|
<li><a href="#orgdc33142">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-org40d1b68" class="outline-2">
|
<div id="outline-container-org542b5ec" class="outline-2">
|
||||||
<h2 id="org40d1b68"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org542b5ec"><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-org0dc4878" class="outline-2">
|
<div id="outline-container-org7bbc5fd" class="outline-2">
|
||||||
<h2 id="org0dc4878"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="org7bbc5fd"><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-orgce0398d" class="outline-3">
|
<div id="outline-container-org1455a04" class="outline-3">
|
||||||
<h3 id="orgce0398d"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org1455a04"><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="orga902ae4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcf2e988" 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="org27b1aec"><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="orgb8e7920"><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="orgb3a0263"><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="orgcc814f3"><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-orgdc70780" class="outline-4">
|
<div id="outline-container-org43f7056" class="outline-4">
|
||||||
<h4 id="orgdc70780"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="org43f7056"><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="#org0dc4878">2</a>.
|
equal of larger than the value given in the table of section <a href="#org7bbc5fd">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc5b0ff9" class="outline-5">
|
<div id="outline-container-org1d70fb0" class="outline-5">
|
||||||
<h5 id="orgc5b0ff9"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="org1d70fb0"><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-org3f9e6e9" class="outline-5">
|
<div id="outline-container-orgb0e84c9" class="outline-5">
|
||||||
<h5 id="org3f9e6e9"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="orgb0e84c9"><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-org3992eeb" class="outline-4">
|
<div id="outline-container-org90cc6b3" class="outline-4">
|
||||||
<h4 id="org3992eeb"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="org90cc6b3"><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="#org0dc4878">2</a>.
|
equal of larger than the value given in the table of section <a href="#org7bbc5fd">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbc0d312" class="outline-5">
|
<div id="outline-container-org242805d" class="outline-5">
|
||||||
<h5 id="orgbc0d312"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="org242805d"><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-org5516f33" class="outline-5">
|
<div id="outline-container-org1ba9968" class="outline-5">
|
||||||
<h5 id="org5516f33"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="org1ba9968"><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-org97881bd" class="outline-3">
|
<div id="outline-container-org8995659" class="outline-3">
|
||||||
<h3 id="org97881bd"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org8995659"><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-org4f2e721" class="outline-4">
|
<div id="outline-container-org51153cc" class="outline-4">
|
||||||
<h4 id="org4f2e721"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org51153cc"><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-org7980cbb" class="outline-4">
|
<div id="outline-container-orgaf8520b" class="outline-4">
|
||||||
<h4 id="org7980cbb"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="orgaf8520b"><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-org6560ea2" class="outline-4">
|
<div id="outline-container-org31ee901" class="outline-4">
|
||||||
<h4 id="org6560ea2"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="org31ee901"><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="#org9c94986">3.2</a>.
|
See section <a href="#org55356b7">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1568,7 +1568,7 @@ See section <a href="#org9c94986">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="#org85202c7">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#orgbd90f1d">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="#org85202c7">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="#org26dab10">5</a>.
|
See section <a href="#org6c0db02">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="#org26dab10">5</a>.
|
the current coordinates. See section <a href="#org6c0db02">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-org1edbc8e" class="outline-2">
|
<div id="outline-container-orgb0ad3a1" class="outline-2">
|
||||||
<h2 id="org1edbc8e"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="orgb0ad3a1"><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-orgb417476" class="outline-3">
|
<div id="outline-container-org4f747f6" class="outline-3">
|
||||||
<h3 id="orgb417476"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="org4f747f6"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||||
@ -1805,10 +1805,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9c94986" class="outline-3">
|
<div id="outline-container-org55356b7" class="outline-3">
|
||||||
<h3 id="org9c94986"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org55356b7"><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="org024338c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd2dc1cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1968,10 +1968,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org85202c7" class="outline-3">
|
<div id="outline-container-orgbd90f1d" class="outline-3">
|
||||||
<h3 id="org85202c7"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="orgbd90f1d"><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="orgc827062" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org49ed578" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2227,8 +2227,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org59a62c5" class="outline-2">
|
<div id="outline-container-orgdac5f18" class="outline-2">
|
||||||
<h2 id="org59a62c5"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="orgdac5f18"><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
|
||||||
@ -2248,8 +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-orgf34b4e0" class="outline-3">
|
<div id="outline-container-orgc79df2e" class="outline-3">
|
||||||
<h3 id="orgf34b4e0"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="orgc79df2e"><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>
|
||||||
@ -2261,7 +2261,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orge153e70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org339c3e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2404,8 +2404,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org90831a4" class="outline-3">
|
<div id="outline-container-org2e5c483" class="outline-3">
|
||||||
<h3 id="org90831a4"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org2e5c483"><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 \(\mathbf{R}_i\)
|
||||||
@ -2450,7 +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="org9a6160a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc4925ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3245,18 +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-org26dab10" class="outline-2">
|
<div id="outline-container-org6c0db02" class="outline-2">
|
||||||
<h2 id="org26dab10"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="org6c0db02"><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-org619ce00" class="outline-3">
|
<div id="outline-container-org6b1bf62" class="outline-3">
|
||||||
<h3 id="org619ce00"><span class="section-number-3">5.1</span> Values only</h3>
|
<h3 id="org6b1bf62"><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-org8d170f3" class="outline-4">
|
<div id="outline-container-org6a0ec5a" class="outline-4">
|
||||||
<h4 id="org8d170f3"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
<h4 id="org6a0ec5a"><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="org49579fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcf02e88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3496,10 +3496,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb59ff7a" class="outline-4">
|
<div id="outline-container-org3b42990" class="outline-4">
|
||||||
<h4 id="orgb59ff7a"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
<h4 id="org3b42990"><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="org0c60dcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcd282c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3657,8 +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-orge4feb9e" class="outline-4">
|
<div id="outline-container-orgd4018b4" class="outline-4">
|
||||||
<h4 id="orge4feb9e"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
<h4 id="orgd4018b4"><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> (
|
||||||
@ -3707,14 +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-org9b6becd" class="outline-3">
|
<div id="outline-container-orgf54d62c" class="outline-3">
|
||||||
<h3 id="org9b6becd"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
<h3 id="orgf54d62c"><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-org3663e5d" class="outline-4">
|
<div id="outline-container-org8666a07" class="outline-4">
|
||||||
<h4 id="org3663e5d"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
<h4 id="org8666a07"><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="org9fd51c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3706506" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3982,10 +3982,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfa63a36" class="outline-4">
|
<div id="outline-container-org0ddbf69" class="outline-4">
|
||||||
<h4 id="orgfa63a36"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="org0ddbf69"><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="org040f1ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb025f26" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4144,8 +4144,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org7e09c02" class="outline-4">
|
<div id="outline-container-orgdc33142" class="outline-4">
|
||||||
<h4 id="org7e09c02"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="orgdc33142"><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> (
|
||||||
@ -4197,7 +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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org43ee9de">-</a></li>
|
<li><a href="#orgc764efe">-</a></li>
|
||||||
<li><a href="#org308b5c9">1. Data types</a>
|
<li><a href="#org7420b20">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbaa04ab">1.1. Vector</a></li>
|
<li><a href="#org80f62f6">1.1. Vector</a></li>
|
||||||
<li><a href="#org04ba630">1.2. Matrix</a></li>
|
<li><a href="#org0f067a7">1.2. Matrix</a></li>
|
||||||
<li><a href="#orgc6b68ba">1.3. Tensor</a></li>
|
<li><a href="#org21db865">1.3. Tensor</a></li>
|
||||||
<li><a href="#org8dd3c76">1.4. Reshaping</a>
|
<li><a href="#org400f091">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2f10da5">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#orga31943a">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#org539df14">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#org5f31d95">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org4edaba2">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org0f1c641">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#org2ad8438">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#org853ddb7">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#orgcada5dd">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#org701981f">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#org0ad0b90">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#orgf3115e2">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd457edf">1.5. Access macros</a></li>
|
<li><a href="#org27268de">1.5. Access macros</a></li>
|
||||||
<li><a href="#org398a972">1.6. Set all elements</a>
|
<li><a href="#org32f2fca">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3639c51">1.6.1. Vector</a></li>
|
<li><a href="#orgdc49fcd">1.6.1. Vector</a></li>
|
||||||
<li><a href="#orgd3d347b">1.6.2. Matrix</a></li>
|
<li><a href="#org66e9dd5">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#org488e1d6">1.6.3. Tensor</a></li>
|
<li><a href="#orgf9397ae">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf5d5e5d">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#orgf80aa8c">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#orgc71be47">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#org25149d8">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org228de0a">2. Matrix operations</a>
|
<li><a href="#org41fd0e1">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org768f746">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#orgb13f40d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#orgfd651c9">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#org7a2bc80">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#org32f6675">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org476b1c4">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#orgb0a1a44">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org90db1ce">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#org36eddce">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#orgf28d370">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgff7e045">2.5.1. C interface</a></li>
|
<li><a href="#orgb1d30bd">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb0e75ec">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#org6a31573">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf2c361e">3. Utilities</a></li>
|
<li><a href="#orgb67c61e">3. Utilities</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org43ee9de" class="outline-2">
|
<div id="outline-container-orgc764efe" class="outline-2">
|
||||||
<h2 id="org43ee9de">-</h2>
|
<h2 id="orgc764efe">-</h2>
|
||||||
<div class="outline-text-2" id="text-org43ee9de">
|
<div class="outline-text-2" id="text-orgc764efe">
|
||||||
<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-org308b5c9" class="outline-2">
|
<div id="outline-container-org7420b20" class="outline-2">
|
||||||
<h2 id="org308b5c9"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="org7420b20"><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-orgbaa04ab" class="outline-3">
|
<div id="outline-container-org80f62f6" class="outline-3">
|
||||||
<h3 id="orgbaa04ab"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="org80f62f6"><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-org04ba630" class="outline-3">
|
<div id="outline-container-org0f067a7" class="outline-3">
|
||||||
<h3 id="org04ba630"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org0f067a7"><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-orgc6b68ba" class="outline-3">
|
<div id="outline-container-org21db865" class="outline-3">
|
||||||
<h3 id="orgc6b68ba"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="org21db865"><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-org8dd3c76" class="outline-3">
|
<div id="outline-container-org400f091" class="outline-3">
|
||||||
<h3 id="org8dd3c76"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="org400f091"><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-org2f10da5" class="outline-4">
|
<div id="outline-container-orga31943a" class="outline-4">
|
||||||
<h4 id="org2f10da5"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="orga31943a"><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-org539df14" class="outline-4">
|
<div id="outline-container-org5f31d95" class="outline-4">
|
||||||
<h4 id="org539df14"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="org5f31d95"><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-org4edaba2" class="outline-4">
|
<div id="outline-container-org0f1c641" class="outline-4">
|
||||||
<h4 id="org4edaba2"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org0f1c641"><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-org2ad8438" class="outline-4">
|
<div id="outline-container-org853ddb7" class="outline-4">
|
||||||
<h4 id="org2ad8438"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="org853ddb7"><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-orgcada5dd" class="outline-4">
|
<div id="outline-container-org701981f" class="outline-4">
|
||||||
<h4 id="orgcada5dd"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="org701981f"><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-org0ad0b90" class="outline-4">
|
<div id="outline-container-orgf3115e2" class="outline-4">
|
||||||
<h4 id="org0ad0b90"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="orgf3115e2"><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-orgd457edf" class="outline-3">
|
<div id="outline-container-org27268de" class="outline-3">
|
||||||
<h3 id="orgd457edf"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="org27268de"><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-org398a972" class="outline-3">
|
<div id="outline-container-org32f2fca" class="outline-3">
|
||||||
<h3 id="org398a972"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="org32f2fca"><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-org3639c51" class="outline-4">
|
<div id="outline-container-orgdc49fcd" class="outline-4">
|
||||||
<h4 id="org3639c51"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="orgdc49fcd"><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-orgd3d347b" class="outline-4">
|
<div id="outline-container-org66e9dd5" class="outline-4">
|
||||||
<h4 id="orgd3d347b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="org66e9dd5"><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-org488e1d6" class="outline-4">
|
<div id="outline-container-orgf9397ae" class="outline-4">
|
||||||
<h4 id="org488e1d6"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="orgf9397ae"><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-orgf5d5e5d" class="outline-3">
|
<div id="outline-container-orgf80aa8c" class="outline-3">
|
||||||
<h3 id="orgf5d5e5d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="orgf80aa8c"><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-orgc71be47" class="outline-3">
|
<div id="outline-container-org25149d8" class="outline-3">
|
||||||
<h3 id="orgc71be47"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="org25149d8"><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-org228de0a" class="outline-2">
|
<div id="outline-container-org41fd0e1" class="outline-2">
|
||||||
<h2 id="org228de0a"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org41fd0e1"><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-org768f746" class="outline-3">
|
<div id="outline-container-orgb13f40d" class="outline-3">
|
||||||
<h3 id="org768f746"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="orgb13f40d"><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="orgaf515a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org407c441" 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-orgfd651c9" class="outline-3">
|
<div id="outline-container-org7a2bc80" class="outline-3">
|
||||||
<h3 id="orgfd651c9"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="org7a2bc80"><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="org517b1f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8aa87d9" 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-org32f6675" class="outline-3">
|
<div id="outline-container-org476b1c4" class="outline-3">
|
||||||
<h3 id="org32f6675"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org476b1c4"><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="org456c283" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6ac3378" 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-orgb0a1a44" class="outline-3">
|
<div id="outline-container-org90db1ce" class="outline-3">
|
||||||
<h3 id="orgb0a1a44"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org90db1ce"><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="orgf240711" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0e75d37" 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-org36eddce" class="outline-3">
|
<div id="outline-container-orgf28d370" class="outline-3">
|
||||||
<h3 id="org36eddce"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="orgf28d370"><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="orgda3e1e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgede4259" 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-orgff7e045" class="outline-4">
|
<div id="outline-container-orgb1d30bd" class="outline-4">
|
||||||
<h4 id="orgff7e045"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="orgb1d30bd"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb0e75ec" class="outline-3">
|
<div id="outline-container-org6a31573" class="outline-3">
|
||||||
<h3 id="orgb0e75ec"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org6a31573"><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-orgf2c361e" class="outline-2">
|
<div id="outline-container-orgb67c61e" class="outline-2">
|
||||||
<h2 id="orgf2c361e"><span class="section-number-2">3</span> Utilities</h2>
|
<h2 id="orgb67c61e"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org05e3b61">1. Context handling</a>
|
<li><a href="#org8b28567">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc207da0">1.1. Data structure</a></li>
|
<li><a href="#org6a0479c">1.1. Data structure</a></li>
|
||||||
<li><a href="#org56002e4">1.2. Creation</a></li>
|
<li><a href="#orgf5d3cf2">1.2. Creation</a></li>
|
||||||
<li><a href="#org715455c">1.3. Locking</a></li>
|
<li><a href="#orgcec33c9">1.3. Locking</a></li>
|
||||||
<li><a href="#orgb476d8a">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org3c9a277">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org8fac614">1.5. Destroy</a></li>
|
<li><a href="#orgbb6465a">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org05e3b61" class="outline-2">
|
<div id="outline-container-org8b28567" class="outline-2">
|
||||||
<h2 id="org05e3b61"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="org8b28567"><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="orge9e4ac4"><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="orge7a62ec"><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-orgc207da0" class="outline-3">
|
<div id="outline-container-org6a0479c" class="outline-3">
|
||||||
<h3 id="orgc207da0"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org6a0479c"><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="#org56002e4"><code>qmckl_context_create</code></a> <a href="#org8fac614"><code>qmckl_context_destroy</code></a> and <a href="#orgb476d8a"><code>qmckl_context_copy</code></a>
|
<a href="#orgf5d3cf2"><code>qmckl_context_create</code></a> <a href="#orgbb6465a"><code>qmckl_context_destroy</code></a> and <a href="#org3c9a277"><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-org56002e4" class="outline-3">
|
<div id="outline-container-orgf5d3cf2" class="outline-3">
|
||||||
<h3 id="org56002e4"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgf5d3cf2"><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-org715455c" class="outline-3">
|
<div id="outline-container-orgcec33c9" class="outline-3">
|
||||||
<h3 id="org715455c"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="orgcec33c9"><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-orgb476d8a" class="outline-3">
|
<div id="outline-container-org3c9a277" class="outline-3">
|
||||||
<h3 id="orgb476d8a"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org3c9a277"><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-org8fac614" class="outline-3">
|
<div id="outline-container-orgbb6465a" class="outline-3">
|
||||||
<h3 id="org8fac614"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="orgbb6465a"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#orgf0f5907">1. Context</a>
|
<li><a href="#org7b675e6">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3ff0360">1.1. Data structure</a></li>
|
<li><a href="#orgc893dae">1.1. Data structure</a></li>
|
||||||
<li><a href="#org290b951">1.2. Access functions</a></li>
|
<li><a href="#org4ce3347">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgdb7179e">1.3. Initialization functions</a></li>
|
<li><a href="#org51f4884">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org773485f">1.4. Fortran Interfaces</a></li>
|
<li><a href="#org0f958a4">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#org00caa78">1.5. Test</a></li>
|
<li><a href="#org2c89c8d">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org218b925">2. Computation</a>
|
<li><a href="#org8d4da51">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org329dd77">2.1. Determinant matrix</a>
|
<li><a href="#org2b759a8">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd9f5064">2.1.1. Get</a></li>
|
<li><a href="#orge87800e">2.1.1. Get</a></li>
|
||||||
<li><a href="#org7bf61e5">2.1.2. Provide</a></li>
|
<li><a href="#org96fb3a3">2.1.2. Provide</a></li>
|
||||||
<li><a href="#orgea51d15">2.1.3. Compute alpha</a></li>
|
<li><a href="#org5884cb2">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgcedafcf">2.1.4. Compute beta</a></li>
|
<li><a href="#org9bb86b6">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org5a08361">2.1.5. Test</a></li>
|
<li><a href="#orgfef158a">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga62f08e">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#orgea3ee8a">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf16691e">2.2.1. Get</a></li>
|
<li><a href="#org7a3310f">2.2.1. Get</a></li>
|
||||||
<li><a href="#org0ab1324">2.2.2. Provide</a></li>
|
<li><a href="#org6484a64">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgc7ce8a7">2.2.3. Compute alpha</a></li>
|
<li><a href="#org1aebd5a">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgd3e7f46">2.2.4. Compute beta</a></li>
|
<li><a href="#org635072e">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-orgf0f5907" class="outline-2">
|
<div id="outline-container-org7b675e6" class="outline-2">
|
||||||
<h2 id="orgf0f5907"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org7b675e6"><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-org3ff0360" class="outline-3">
|
<div id="outline-container-orgc893dae" class="outline-3">
|
||||||
<h3 id="org3ff0360"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgc893dae"><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-org290b951" class="outline-3">
|
<div id="outline-container-org4ce3347" class="outline-3">
|
||||||
<h3 id="org290b951"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org4ce3347"><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-orgdb7179e" class="outline-3">
|
<div id="outline-container-org51f4884" class="outline-3">
|
||||||
<h3 id="orgdb7179e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org51f4884"><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-org773485f" class="outline-3">
|
<div id="outline-container-org0f958a4" class="outline-3">
|
||||||
<h3 id="org773485f"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="org0f958a4"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org00caa78" class="outline-3">
|
<div id="outline-container-org2c89c8d" class="outline-3">
|
||||||
<h3 id="org00caa78"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org2c89c8d"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org218b925" class="outline-2">
|
<div id="outline-container-org8d4da51" class="outline-2">
|
||||||
<h2 id="org218b925"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org8d4da51"><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-org329dd77" class="outline-3">
|
<div id="outline-container-org2b759a8" class="outline-3">
|
||||||
<h3 id="org329dd77"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org2b759a8"><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-orgd9f5064" class="outline-4">
|
<div id="outline-container-orge87800e" class="outline-4">
|
||||||
<h4 id="orgd9f5064"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orge87800e"><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-org7bf61e5" class="outline-4">
|
<div id="outline-container-org96fb3a3" class="outline-4">
|
||||||
<h4 id="org7bf61e5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org96fb3a3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgea51d15" class="outline-4">
|
<div id="outline-container-org5884cb2" class="outline-4">
|
||||||
<h4 id="orgea51d15"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org5884cb2"><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="org384828b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org46a5a57" 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-orgcedafcf" class="outline-4">
|
<div id="outline-container-org9bb86b6" class="outline-4">
|
||||||
<h4 id="orgcedafcf"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="org9bb86b6"><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="org7f921ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc9247fb" 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-org5a08361" class="outline-4">
|
<div id="outline-container-orgfef158a" class="outline-4">
|
||||||
<h4 id="org5a08361"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="orgfef158a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga62f08e" class="outline-3">
|
<div id="outline-container-orgea3ee8a" class="outline-3">
|
||||||
<h3 id="orga62f08e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="orgea3ee8a"><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-orgf16691e" class="outline-4">
|
<div id="outline-container-org7a3310f" class="outline-4">
|
||||||
<h4 id="orgf16691e"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org7a3310f"><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-org0ab1324" class="outline-4">
|
<div id="outline-container-org6484a64" class="outline-4">
|
||||||
<h4 id="org0ab1324"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org6484a64"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc7ce8a7" class="outline-4">
|
<div id="outline-container-org1aebd5a" class="outline-4">
|
||||||
<h4 id="orgc7ce8a7"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="org1aebd5a"><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="org314755e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1f0b95e" 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-orgd3e7f46" class="outline-4">
|
<div id="outline-container-org635072e" class="outline-4">
|
||||||
<h4 id="orgd3e7f46"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="org635072e"><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="orgee1e7ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org40180a4" 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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:12 -->
|
||||||
<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="#org4a50b04">1. Squared distance</a>
|
<li><a href="#org40cc20a">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgea71b77">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#orge12dc23">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4f2b8b8">1.1.1. Performance</a></li>
|
<li><a href="#orga58110c">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0a1854f">2. Distance</a>
|
<li><a href="#orgcb11a3c">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1974203">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org0ac6d35">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4c27e10">2.1.1. Requirements</a></li>
|
<li><a href="#orgd871775">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org93dcf4f">2.1.2. C header</a></li>
|
<li><a href="#orgea14029">2.1.2. C header</a></li>
|
||||||
<li><a href="#orga59b68e">2.1.3. Source</a></li>
|
<li><a href="#org7a7514f">2.1.3. Source</a></li>
|
||||||
<li><a href="#org07a734c">2.1.4. Performance</a></li>
|
<li><a href="#org5e78e59">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7b3fe63">3. Rescaled Distance</a>
|
<li><a href="#org87feea0">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfc919b7">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org47b340a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org70845e4">3.1.1. Requirements</a></li>
|
<li><a href="#org7e241d2">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org0b428b0">3.1.2. C header</a></li>
|
<li><a href="#orgd4ca324">3.1.2. C header</a></li>
|
||||||
<li><a href="#orgef3029c">3.1.3. Source</a></li>
|
<li><a href="#org0425407">3.1.3. Source</a></li>
|
||||||
<li><a href="#org7f9ed6b">3.1.4. Performance</a></li>
|
<li><a href="#org0764df7">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdaccbc8">4. Rescaled Distance Derivatives</a>
|
<li><a href="#org95ca76b">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org53c221e">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
<li><a href="#org0a4c7b7">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4a50b04" class="outline-2">
|
<div id="outline-container-org40cc20a" class="outline-2">
|
||||||
<h2 id="org4a50b04"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org40cc20a"><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-orgea71b77" class="outline-3">
|
<div id="outline-container-orge12dc23" class="outline-3">
|
||||||
<h3 id="orgea71b77"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="orge12dc23"><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="org958db62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgda77aec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -679,8 +679,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4f2b8b8" class="outline-4">
|
<div id="outline-container-orga58110c" class="outline-4">
|
||||||
<h4 id="org4f2b8b8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="orga58110c"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||||
@ -690,12 +690,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0a1854f" class="outline-2">
|
<div id="outline-container-orgcb11a3c" class="outline-2">
|
||||||
<h2 id="org0a1854f"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="orgcb11a3c"><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-org1974203" class="outline-3">
|
<div id="outline-container-org0ac6d35" class="outline-3">
|
||||||
<h3 id="org1974203"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org0ac6d35"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||||
@ -713,7 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org43fc8db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1e69004" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4c27e10" class="outline-4">
|
<div id="outline-container-orgd871775" class="outline-4">
|
||||||
<h4 id="org4c27e10"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="orgd871775"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org93dcf4f" class="outline-4">
|
<div id="outline-container-orgea14029" class="outline-4">
|
||||||
<h4 id="org93dcf4f"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orgea14029"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga59b68e" class="outline-4">
|
<div id="outline-container-org7a7514f" class="outline-4">
|
||||||
<h4 id="orga59b68e"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="org7a7514f"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org07a734c" class="outline-4">
|
<div id="outline-container-org5e78e59" class="outline-4">
|
||||||
<h4 id="org07a734c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org5e78e59"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7b3fe63" class="outline-2">
|
<div id="outline-container-org87feea0" class="outline-2">
|
||||||
<h2 id="org7b3fe63"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org87feea0"><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-orgfc919b7" class="outline-3">
|
<div id="outline-container-org47b340a" class="outline-3">
|
||||||
<h3 id="orgfc919b7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org47b340a"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||||
@ -1040,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org152810a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9f57ccb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org70845e4" class="outline-4">
|
<div id="outline-container-org7e241d2" class="outline-4">
|
||||||
<h4 id="org70845e4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org7e241d2"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b428b0" class="outline-4">
|
<div id="outline-container-orgd4ca324" class="outline-4">
|
||||||
<h4 id="org0b428b0"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="orgd4ca324"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgef3029c" class="outline-4">
|
<div id="outline-container-org0425407" class="outline-4">
|
||||||
<h4 id="orgef3029c"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="org0425407"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7f9ed6b" class="outline-4">
|
<div id="outline-container-org0764df7" class="outline-4">
|
||||||
<h4 id="org7f9ed6b"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org0764df7"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgdaccbc8" class="outline-2">
|
<div id="outline-container-org95ca76b" class="outline-2">
|
||||||
<h2 id="orgdaccbc8"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="org95ca76b"><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-org53c221e" class="outline-3">
|
<div id="outline-container-org0a4c7b7" class="outline-3">
|
||||||
<h3 id="org53c221e"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
<h3 id="org0a4c7b7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||||
@ -1414,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org0bc5fd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc5baf42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1751,7 +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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:12</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>
|
||||||
<!-- 2023-09-26 Tue 14:03 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org5cf19b0">1. Context</a>
|
<li><a href="#org6a9fd8c">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org02ae1f1">1.1. Data structure</a></li>
|
<li><a href="#org563da21">1.1. Data structure</a></li>
|
||||||
<li><a href="#org32591ac">1.2. Initialization functions</a></li>
|
<li><a href="#orge0d4e04">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org8526520">1.3. Access functions</a>
|
<li><a href="#orgc06095f">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org278a284">1.3.1. Number of electrons</a></li>
|
<li><a href="#org370933e">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org2f2e949">1.3.2. Number of walkers</a></li>
|
<li><a href="#org4d6aa0a">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#orgbb65aa8">1.3.3. Electron coordinates</a></li>
|
<li><a href="#org58ee041">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1e6347d">1.4. Test</a></li>
|
<li><a href="#org4150b39">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf6683e4">2. Computation</a>
|
<li><a href="#org113f223">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7a086ec">2.1. Electron-electron distances</a>
|
<li><a href="#org991d713">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgab19c52">2.1.1. Get</a></li>
|
<li><a href="#org86b910a">2.1.1. Get</a></li>
|
||||||
<li><a href="#orge49047c">2.1.2. Compute</a></li>
|
<li><a href="#orgdbde070">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org673256e">2.1.3. Test</a></li>
|
<li><a href="#orgc59cba0">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3c954bb">2.2. Electron-electron potential</a>
|
<li><a href="#orgc661405">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga6a64f0">2.2.1. Get</a></li>
|
<li><a href="#org2b74e98">2.2.1. Get</a></li>
|
||||||
<li><a href="#org6c2979e">2.2.2. Compute</a></li>
|
<li><a href="#org9ed71fa">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgee3d868">2.2.3. Test</a></li>
|
<li><a href="#org50d8ed8">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3289dff">2.3. Electron-nucleus distances</a>
|
<li><a href="#orgc4acaf5">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb4cc996">2.3.1. Get</a></li>
|
<li><a href="#orgbee1e83">2.3.1. Get</a></li>
|
||||||
<li><a href="#org59a13c2">2.3.2. Compute</a></li>
|
<li><a href="#org58da4bc">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orgf891517">2.3.3. Test</a></li>
|
<li><a href="#org13d839c">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2c8fb8a">2.4. Electron-nucleus potential</a>
|
<li><a href="#org120e048">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb882586">2.4.1. Get</a></li>
|
<li><a href="#org364eee8">2.4.1. Get</a></li>
|
||||||
<li><a href="#orgbd53e71">2.4.2. Compute</a></li>
|
<li><a href="#org48c1f5e">2.4.2. Compute</a></li>
|
||||||
<li><a href="#orgd3fe398">2.4.3. Test</a></li>
|
<li><a href="#orgc12aad5">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org822449a">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org3e785d8">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5cf19b0" class="outline-2">
|
<div id="outline-container-org6a9fd8c" class="outline-2">
|
||||||
<h2 id="org5cf19b0"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org6a9fd8c"><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-org02ae1f1" class="outline-3">
|
<div id="outline-container-org563da21" class="outline-3">
|
||||||
<h3 id="org02ae1f1"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org563da21"><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-org32591ac" class="outline-3">
|
<div id="outline-container-orge0d4e04" class="outline-3">
|
||||||
<h3 id="org32591ac"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orge0d4e04"><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-org8526520" class="outline-3">
|
<div id="outline-container-orgc06095f" class="outline-3">
|
||||||
<h3 id="org8526520"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="orgc06095f"><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-org278a284" class="outline-4">
|
<div id="outline-container-org370933e" class="outline-4">
|
||||||
<h4 id="org278a284"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="org370933e"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f2e949" class="outline-4">
|
<div id="outline-container-org4d6aa0a" class="outline-4">
|
||||||
<h4 id="org2f2e949"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="org4d6aa0a"><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-orgbb65aa8" class="outline-4">
|
<div id="outline-container-org58ee041" class="outline-4">
|
||||||
<h4 id="orgbb65aa8"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="org58ee041"><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-org1e6347d" class="outline-3">
|
<div id="outline-container-org4150b39" class="outline-3">
|
||||||
<h3 id="org1e6347d"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org4150b39"><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-orgf6683e4" class="outline-2">
|
<div id="outline-container-org113f223" class="outline-2">
|
||||||
<h2 id="orgf6683e4"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org113f223"><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-org7a086ec" class="outline-3">
|
<div id="outline-container-org991d713" class="outline-3">
|
||||||
<h3 id="org7a086ec"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org991d713"><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-orgab19c52" class="outline-4">
|
<div id="outline-container-org86b910a" class="outline-4">
|
||||||
<h4 id="orgab19c52"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org86b910a"><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-orge49047c" class="outline-4">
|
<div id="outline-container-orgdbde070" class="outline-4">
|
||||||
<h4 id="orge49047c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgdbde070"><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="org75df141" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org56b7fe5" 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-org673256e" class="outline-4">
|
<div id="outline-container-orgc59cba0" class="outline-4">
|
||||||
<h4 id="org673256e"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgc59cba0"><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-org3c954bb" class="outline-3">
|
<div id="outline-container-orgc661405" class="outline-3">
|
||||||
<h3 id="org3c954bb"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="orgc661405"><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-orga6a64f0" class="outline-4">
|
<div id="outline-container-org2b74e98" class="outline-4">
|
||||||
<h4 id="orga6a64f0"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org2b74e98"><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-org6c2979e" class="outline-4">
|
<div id="outline-container-org9ed71fa" class="outline-4">
|
||||||
<h4 id="org6c2979e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org9ed71fa"><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="org8dfae2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd02fba4" 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-orgee3d868" class="outline-4">
|
<div id="outline-container-org50d8ed8" class="outline-4">
|
||||||
<h4 id="orgee3d868"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org50d8ed8"><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-org3289dff" class="outline-3">
|
<div id="outline-container-orgc4acaf5" class="outline-3">
|
||||||
<h3 id="org3289dff"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="orgc4acaf5"><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-orgb4cc996" class="outline-4">
|
<div id="outline-container-orgbee1e83" class="outline-4">
|
||||||
<h4 id="orgb4cc996"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgbee1e83"><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-org59a13c2" class="outline-4">
|
<div id="outline-container-org58da4bc" class="outline-4">
|
||||||
<h4 id="org59a13c2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org58da4bc"><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="org46b2387" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgaa1dbc2" 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-orgf891517" class="outline-4">
|
<div id="outline-container-org13d839c" class="outline-4">
|
||||||
<h4 id="orgf891517"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org13d839c"><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-org2c8fb8a" class="outline-3">
|
<div id="outline-container-org120e048" class="outline-3">
|
||||||
<h3 id="org2c8fb8a"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org120e048"><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-orgb882586" class="outline-4">
|
<div id="outline-container-org364eee8" class="outline-4">
|
||||||
<h4 id="orgb882586"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org364eee8"><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-orgbd53e71" class="outline-4">
|
<div id="outline-container-org48c1f5e" class="outline-4">
|
||||||
<h4 id="orgbd53e71"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org48c1f5e"><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="org2106f55" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2e231ae" 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-orgd3fe398" class="outline-4">
|
<div id="outline-container-orgc12aad5" class="outline-4">
|
||||||
<h4 id="orgd3fe398"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="orgc12aad5"><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-org822449a" class="outline-3">
|
<div id="outline-container-org3e785d8" class="outline-3">
|
||||||
<h3 id="org822449a"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org3e785d8"><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: 2023-09-26 Tue 14:03</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:12 -->
|
||||||
<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="#org16689d9">-</a></li>
|
<li><a href="#orgb012b3e">-</a></li>
|
||||||
<li><a href="#org10dbca3">1. Decoding errors</a></li>
|
<li><a href="#org7956e8f">1. Decoding errors</a></li>
|
||||||
<li><a href="#orge03a5aa">2. Data structure in context</a></li>
|
<li><a href="#orge1cf4f9">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgf0bd734">3. Updating errors in the context</a></li>
|
<li><a href="#org7aafdd8">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org1371e8d">4. Get the error</a></li>
|
<li><a href="#org6f69af4">4. Get the error</a></li>
|
||||||
<li><a href="#org164ca1d">5. Failing</a></li>
|
<li><a href="#org5135e74">5. Failing</a></li>
|
||||||
<li><a href="#org1ce0fa4">6. Last error</a>
|
<li><a href="#org1275a62">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcb6f43a">6.1. Fortran inteface</a></li>
|
<li><a href="#org9421591">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga9b2ee8">7. Helper functions for debugging</a>
|
<li><a href="#org0ae9290">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0933ab3">7.1. Fortran inteface</a></li>
|
<li><a href="#orgdb07bb5">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org16689d9" class="outline-2">
|
<div id="outline-container-orgb012b3e" class="outline-2">
|
||||||
<h2 id="org16689d9">-</h2>
|
<h2 id="orgb012b3e">-</h2>
|
||||||
<div class="outline-text-2" id="text-org16689d9">
|
<div class="outline-text-2" id="text-orgb012b3e">
|
||||||
<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="org875caf1"><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="orgf263c9b"><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="org934f43b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3bf6b4e" 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-org10dbca3" class="outline-2">
|
<div id="outline-container-org7956e8f" class="outline-2">
|
||||||
<h2 id="org10dbca3"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org7956e8f"><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-orge03a5aa" class="outline-2">
|
<div id="outline-container-orge1cf4f9" class="outline-2">
|
||||||
<h2 id="orge03a5aa"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orge1cf4f9"><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-orgf0bd734" class="outline-2">
|
<div id="outline-container-org7aafdd8" class="outline-2">
|
||||||
<h2 id="orgf0bd734"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org7aafdd8"><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-org1371e8d" class="outline-2">
|
<div id="outline-container-org6f69af4" class="outline-2">
|
||||||
<h2 id="org1371e8d"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org6f69af4"><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-org164ca1d" class="outline-2">
|
<div id="outline-container-org5135e74" class="outline-2">
|
||||||
<h2 id="org164ca1d"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org5135e74"><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-org1ce0fa4" class="outline-2">
|
<div id="outline-container-org1275a62" class="outline-2">
|
||||||
<h2 id="org1ce0fa4"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org1275a62"><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-orgcb6f43a" class="outline-3">
|
<div id="outline-container-org9421591" class="outline-3">
|
||||||
<h3 id="orgcb6f43a"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="org9421591"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga9b2ee8" class="outline-2">
|
<div id="outline-container-org0ae9290" class="outline-2">
|
||||||
<h2 id="orga9b2ee8"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="org0ae9290"><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-org0933ab3" class="outline-3">
|
<div id="outline-container-orgdb07bb5" class="outline-3">
|
||||||
<h3 id="org0933ab3"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="orgdb07bb5"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:12</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#orgb31c1cb">1. Overlap matrix in the MO basis</a>
|
<li><a href="#org5a54506">1. Overlap matrix in the MO basis</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6ee89e4">1.1. Python</a></li>
|
<li><a href="#org6c3312b">1.1. Python</a></li>
|
||||||
<li><a href="#org759a37a">1.2. C</a></li>
|
<li><a href="#orgde1442a">1.2. C</a></li>
|
||||||
<li><a href="#orgd5f6115">1.3. Fortran</a></li>
|
<li><a href="#orgc8e481e">1.3. Fortran</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgafda409">2. Fortran</a>
|
<li><a href="#org0aa292e">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb690155">2.1. Checking errors</a></li>
|
<li><a href="#orgb48b1df">2.1. Checking errors</a></li>
|
||||||
<li><a href="#orgb202e85">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#orgcea9a89">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-orgb31c1cb" class="outline-2">
|
<div id="outline-container-org5a54506" class="outline-2">
|
||||||
<h2 id="orgb31c1cb"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
<h2 id="org5a54506"><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-org6ee89e4" class="outline-3">
|
<div id="outline-container-org6c3312b" class="outline-3">
|
||||||
<h3 id="org6ee89e4"><span class="section-number-3">1.1</span> Python</h3>
|
<h3 id="org6c3312b"><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-org759a37a" class="outline-3">
|
<div id="outline-container-orgde1442a" class="outline-3">
|
||||||
<h3 id="org759a37a"><span class="section-number-3">1.2</span> C</h3>
|
<h3 id="orgde1442a"><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-orgd5f6115" class="outline-3">
|
<div id="outline-container-orgc8e481e" class="outline-3">
|
||||||
<h3 id="orgd5f6115"><span class="section-number-3">1.3</span> Fortran</h3>
|
<h3 id="orgc8e481e"><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-orgafda409" class="outline-2">
|
<div id="outline-container-org0aa292e" class="outline-2">
|
||||||
<h2 id="orgafda409"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="org0aa292e"><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-orgb690155" class="outline-3">
|
<div id="outline-container-orgb48b1df" class="outline-3">
|
||||||
<h3 id="orgb690155"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="orgb48b1df"><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="orgbf78e9d"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="org44c8589"><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-orgb202e85" class="outline-3">
|
<div id="outline-container-orgcea9a89" class="outline-3">
|
||||||
<h3 id="orgb202e85"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="orgcea9a89"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org7b34334">1. Context</a>
|
<li><a href="#org99f4cd3">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7dbe7e2">1.1. Data structure</a></li>
|
<li><a href="#org7535b1c">1.1. Data structure</a></li>
|
||||||
<li><a href="#org290b84b">1.2. Access functions</a></li>
|
<li><a href="#org660b39a">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga2ef498">2. Computation</a>
|
<li><a href="#orga51d682">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9159ac3">2.1. Kinetic energy</a>
|
<li><a href="#org63b6609">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9ec765b">2.1.1. Get</a></li>
|
<li><a href="#org36d7f87">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgb47869f">2.1.2. Provide</a></li>
|
<li><a href="#orgac34a5a">2.1.2. Provide</a></li>
|
||||||
<li><a href="#orgd30dcd5">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#orge82f8ff">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#org59d090c">2.1.4. Test</a></li>
|
<li><a href="#orgbb05e6c">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf962e7c">2.2. Potential energy</a>
|
<li><a href="#orgd748b04">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org29a6f89">2.2.1. Get</a></li>
|
<li><a href="#orgb327cdf">2.2.1. Get</a></li>
|
||||||
<li><a href="#org44a71e7">2.2.2. Provide</a></li>
|
<li><a href="#orga118120">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgd99e84b">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org6000edd">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#orgfef541c">2.2.4. Test</a></li>
|
<li><a href="#orgdbe6dcf">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0f37b3d">2.3. Local energy</a>
|
<li><a href="#orge37868f">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd68557b">2.3.1. Get</a></li>
|
<li><a href="#orgb09d37d">2.3.1. Get</a></li>
|
||||||
<li><a href="#orga37b136">2.3.2. Provide</a></li>
|
<li><a href="#org691d281">2.3.2. Provide</a></li>
|
||||||
<li><a href="#orge726418">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org332bdd1">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#orgecfe61f">2.3.4. Test</a></li>
|
<li><a href="#org3fa1e44">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org458797f">2.4. Drift vector</a>
|
<li><a href="#org2e37a27">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgace5a91">2.4.1. Get</a></li>
|
<li><a href="#orgff7b5df">2.4.1. Get</a></li>
|
||||||
<li><a href="#org671d349">2.4.2. Provide</a></li>
|
<li><a href="#orge932a67">2.4.2. Provide</a></li>
|
||||||
<li><a href="#orgedf60bc">2.4.3. Compute drift vector</a></li>
|
<li><a href="#orgf49fc7e">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#orgca0081c">2.4.4. Test</a></li>
|
<li><a href="#org4c92af1">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-org7b34334" class="outline-2">
|
<div id="outline-container-org99f4cd3" class="outline-2">
|
||||||
<h2 id="org7b34334"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org99f4cd3"><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-org7dbe7e2" class="outline-3">
|
<div id="outline-container-org7535b1c" class="outline-3">
|
||||||
<h3 id="org7dbe7e2"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org7535b1c"><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-org290b84b" class="outline-3">
|
<div id="outline-container-org660b39a" class="outline-3">
|
||||||
<h3 id="org290b84b"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org660b39a"><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-orga2ef498" class="outline-2">
|
<div id="outline-container-orga51d682" class="outline-2">
|
||||||
<h2 id="orga2ef498"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orga51d682"><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-org9159ac3" class="outline-3">
|
<div id="outline-container-org63b6609" class="outline-3">
|
||||||
<h3 id="org9159ac3"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="org63b6609"><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-org9ec765b" class="outline-4">
|
<div id="outline-container-org36d7f87" class="outline-4">
|
||||||
<h4 id="org9ec765b"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org36d7f87"><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-orgb47869f" class="outline-4">
|
<div id="outline-container-orgac34a5a" class="outline-4">
|
||||||
<h4 id="orgb47869f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orgac34a5a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd30dcd5" class="outline-4">
|
<div id="outline-container-orge82f8ff" class="outline-4">
|
||||||
<h4 id="orgd30dcd5"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="orge82f8ff"><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="org9cb3ce8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgdfe858a" 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-org59d090c" class="outline-4">
|
<div id="outline-container-orgbb05e6c" class="outline-4">
|
||||||
<h4 id="org59d090c"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="orgbb05e6c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf962e7c" class="outline-3">
|
<div id="outline-container-orgd748b04" class="outline-3">
|
||||||
<h3 id="orgf962e7c"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="orgd748b04"><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-org29a6f89" class="outline-4">
|
<div id="outline-container-orgb327cdf" class="outline-4">
|
||||||
<h4 id="org29a6f89"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgb327cdf"><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-org44a71e7" class="outline-4">
|
<div id="outline-container-orga118120" class="outline-4">
|
||||||
<h4 id="org44a71e7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orga118120"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd99e84b" class="outline-4">
|
<div id="outline-container-org6000edd" class="outline-4">
|
||||||
<h4 id="orgd99e84b"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org6000edd"><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="orgf109424" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org21df791" 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-orgfef541c" class="outline-4">
|
<div id="outline-container-orgdbe6dcf" class="outline-4">
|
||||||
<h4 id="orgfef541c"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="orgdbe6dcf"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0f37b3d" class="outline-3">
|
<div id="outline-container-orge37868f" class="outline-3">
|
||||||
<h3 id="org0f37b3d"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="orge37868f"><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-orgd68557b" class="outline-4">
|
<div id="outline-container-orgb09d37d" class="outline-4">
|
||||||
<h4 id="orgd68557b"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgb09d37d"><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-orga37b136" class="outline-4">
|
<div id="outline-container-org691d281" class="outline-4">
|
||||||
<h4 id="orga37b136"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org691d281"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge726418" class="outline-4">
|
<div id="outline-container-org332bdd1" class="outline-4">
|
||||||
<h4 id="orge726418"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org332bdd1"><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="orgdbe8d77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org802b12c" 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-orgecfe61f" class="outline-4">
|
<div id="outline-container-org3fa1e44" class="outline-4">
|
||||||
<h4 id="orgecfe61f"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="org3fa1e44"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org458797f" class="outline-3">
|
<div id="outline-container-org2e37a27" class="outline-3">
|
||||||
<h3 id="org458797f"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="org2e37a27"><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-orgace5a91" class="outline-4">
|
<div id="outline-container-orgff7b5df" class="outline-4">
|
||||||
<h4 id="orgace5a91"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgff7b5df"><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-org671d349" class="outline-4">
|
<div id="outline-container-orge932a67" class="outline-4">
|
||||||
<h4 id="org671d349"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="orge932a67"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgedf60bc" class="outline-4">
|
<div id="outline-container-orgf49fc7e" class="outline-4">
|
||||||
<h4 id="orgedf60bc"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="orgf49fc7e"><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="org25c23b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org27d7e58" 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-orgca0081c" class="outline-4">
|
<div id="outline-container-org4c92af1" class="outline-4">
|
||||||
<h4 id="orgca0081c"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="org4c92af1"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:03 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org13d0936">1. Memory data structure for the context</a></li>
|
<li><a href="#org7fbe99f">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org3588a0f">2. Passing info to allocation routines</a></li>
|
<li><a href="#org588ec55">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org4d57a5b">3. Allocation/deallocation functions</a></li>
|
<li><a href="#org098f748">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#orga2d2bb5">4. Get the size of a memory block</a></li>
|
<li><a href="#org6dec9db">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org13d0936" class="outline-2">
|
<div id="outline-container-org7fbe99f" class="outline-2">
|
||||||
<h2 id="org13d0936"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org7fbe99f"><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-org3588a0f" class="outline-2">
|
<div id="outline-container-org588ec55" class="outline-2">
|
||||||
<h2 id="org3588a0f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="org588ec55"><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-org4d57a5b" class="outline-2">
|
<div id="outline-container-org098f748" class="outline-2">
|
||||||
<h2 id="org4d57a5b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="org098f748"><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-orga2d2bb5" class="outline-2">
|
<div id="outline-container-org6dec9db" class="outline-2">
|
||||||
<h2 id="orga2d2bb5"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="org6dec9db"><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: 2023-09-26 Tue 14:03</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org1f3a927">1. Context</a>
|
<li><a href="#orgf840d36">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6edebc7">1.1. Data structure</a></li>
|
<li><a href="#orge4e5881">1.1. Data structure</a></li>
|
||||||
<li><a href="#org404b64e">1.2. Initialization functions</a></li>
|
<li><a href="#orga153442">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#orga590272">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#org9b6239d">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#orgd0ac655">1.4. Access functions</a>
|
<li><a href="#orgbad320c">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4c2be52">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#org5307140">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org878eb12">1.5. Update</a>
|
<li><a href="#org9173c6f">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org356d3af">1.5.1. Fortran interface</a></li>
|
<li><a href="#org96d3922">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge7369c2">2. Computation</a>
|
<li><a href="#org3b7f2d0">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org16599bd">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#orgc214759">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#orge0e2ae2">2.2. Computation of MOs: values only</a>
|
<li><a href="#org71555b7">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org66dfda0">2.2.1. Get</a></li>
|
<li><a href="#orgbd0c8b8">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgbd12b6f">2.2.2. Provide</a></li>
|
<li><a href="#org380b473">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgfe75eff">2.2.3. Compute</a></li>
|
<li><a href="#orgfb96218">2.2.3. Compute</a></li>
|
||||||
<li><a href="#org9e02109">2.2.4. HPC version</a></li>
|
<li><a href="#org0f004c0">2.2.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1e7392f">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#org82da526">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5acdf3e">2.3.1. Get</a></li>
|
<li><a href="#org099305c">2.3.1. Get</a></li>
|
||||||
<li><a href="#org4fc6326">2.3.2. Provide</a></li>
|
<li><a href="#org5ae7d2b">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org82d904d">2.3.3. Compute</a></li>
|
<li><a href="#org4240a36">2.3.3. Compute</a></li>
|
||||||
<li><a href="#org539323d">2.3.4. HPC version</a></li>
|
<li><a href="#orgf94695b">2.3.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org86243b8">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#orged90d87">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3f97588">2.4.1. Compute</a></li>
|
<li><a href="#orge4e9612">2.4.1. Compute</a></li>
|
||||||
<li><a href="#org579f78b">2.4.2. HPC version</a></li>
|
<li><a href="#org0dc491e">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org73fd619">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#org1b5f0c1">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org49691de">2.5.1. Compute</a></li>
|
<li><a href="#orga0ba143">2.5.1. Compute</a></li>
|
||||||
<li><a href="#orga2f2f94">2.5.2. HPC version</a></li>
|
<li><a href="#orgec894f0">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf5b91f0">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#orgb843170">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf2b61df">2.6.1. Fortran interface</a></li>
|
<li><a href="#org8908e2a">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf01d90d">2.7. Test</a></li>
|
<li><a href="#org84f3f9d">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1f3a927" class="outline-2">
|
<div id="outline-container-orgf840d36" class="outline-2">
|
||||||
<h2 id="org1f3a927"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgf840d36"><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-org6edebc7" class="outline-3">
|
<div id="outline-container-orge4e5881" class="outline-3">
|
||||||
<h3 id="org6edebc7"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orge4e5881"><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-org404b64e" class="outline-3">
|
<div id="outline-container-orga153442" class="outline-3">
|
||||||
<h3 id="org404b64e"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orga153442"><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-orga590272" class="outline-3">
|
<div id="outline-container-org9b6239d" class="outline-3">
|
||||||
<h3 id="orga590272"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="org9b6239d"><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-orgd0ac655" class="outline-3">
|
<div id="outline-container-orgbad320c" class="outline-3">
|
||||||
<h3 id="orgd0ac655"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="orgbad320c"><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-org4c2be52" class="outline-4">
|
<div id="outline-container-org5307140" class="outline-4">
|
||||||
<h4 id="org4c2be52"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="org5307140"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org878eb12" class="outline-3">
|
<div id="outline-container-org9173c6f" class="outline-3">
|
||||||
<h3 id="org878eb12"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="org9173c6f"><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-org356d3af" class="outline-4">
|
<div id="outline-container-org96d3922" class="outline-4">
|
||||||
<h4 id="org356d3af"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org96d3922"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge7369c2" class="outline-2">
|
<div id="outline-container-org3b7f2d0" class="outline-2">
|
||||||
<h2 id="orge7369c2"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org3b7f2d0"><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-org16599bd" class="outline-3">
|
<div id="outline-container-orgc214759" class="outline-3">
|
||||||
<h3 id="org16599bd"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="orgc214759"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge0e2ae2" class="outline-3">
|
<div id="outline-container-org71555b7" class="outline-3">
|
||||||
<h3 id="orge0e2ae2"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org71555b7"><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-org66dfda0" class="outline-4">
|
<div id="outline-container-orgbd0c8b8" class="outline-4">
|
||||||
<h4 id="org66dfda0"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgbd0c8b8"><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-orgbd12b6f" class="outline-4">
|
<div id="outline-container-org380b473" class="outline-4">
|
||||||
<h4 id="orgbd12b6f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org380b473"><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-orgfe75eff" class="outline-4">
|
<div id="outline-container-orgfb96218" class="outline-4">
|
||||||
<h4 id="orgfe75eff"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="orgfb96218"><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="org283fb95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org89b4505" 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-org9e02109" class="outline-4">
|
<div id="outline-container-org0f004c0" class="outline-4">
|
||||||
<h4 id="org9e02109"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="org0f004c0"><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-org1e7392f" class="outline-3">
|
<div id="outline-container-org82da526" class="outline-3">
|
||||||
<h3 id="org1e7392f"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="org82da526"><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-org5acdf3e" class="outline-4">
|
<div id="outline-container-org099305c" class="outline-4">
|
||||||
<h4 id="org5acdf3e"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org099305c"><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-org4fc6326" class="outline-4">
|
<div id="outline-container-org5ae7d2b" class="outline-4">
|
||||||
<h4 id="org4fc6326"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org5ae7d2b"><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-org82d904d" class="outline-4">
|
<div id="outline-container-org4240a36" class="outline-4">
|
||||||
<h4 id="org82d904d"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="org4240a36"><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="orgb2eac06" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga992524" 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-org539323d" class="outline-4">
|
<div id="outline-container-orgf94695b" class="outline-4">
|
||||||
<h4 id="org539323d"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
<h4 id="orgf94695b"><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-org86243b8" class="outline-3">
|
<div id="outline-container-orged90d87" class="outline-3">
|
||||||
<h3 id="org86243b8"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="orged90d87"><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-org3f97588" class="outline-4">
|
<div id="outline-container-orge4e9612" class="outline-4">
|
||||||
<h4 id="org3f97588"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="orge4e9612"><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="org6118ebe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge1c8ae5" 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-org579f78b" class="outline-4">
|
<div id="outline-container-org0dc491e" class="outline-4">
|
||||||
<h4 id="org579f78b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="org0dc491e"><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-org73fd619" class="outline-3">
|
<div id="outline-container-org1b5f0c1" class="outline-3">
|
||||||
<h3 id="org73fd619"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="org1b5f0c1"><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-org49691de" class="outline-4">
|
<div id="outline-container-orga0ba143" class="outline-4">
|
||||||
<h4 id="org49691de"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="orga0ba143"><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="org31226e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org668a4f1" 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-orga2f2f94" class="outline-4">
|
<div id="outline-container-orgec894f0" class="outline-4">
|
||||||
<h4 id="orga2f2f94"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="orgec894f0"><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-orgf5b91f0" class="outline-3">
|
<div id="outline-container-orgb843170" class="outline-3">
|
||||||
<h3 id="orgf5b91f0"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="orgb843170"><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-orgf2b61df" class="outline-4">
|
<div id="outline-container-org8908e2a" class="outline-4">
|
||||||
<h4 id="orgf2b61df"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="org8908e2a"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf01d90d" class="outline-3">
|
<div id="outline-container-org84f3f9d" class="outline-3">
|
||||||
<h3 id="orgf01d90d"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="org84f3f9d"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#orgbad844e">1. Context</a>
|
<li><a href="#orgc4bbf66">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8e94c83">1.1. Data structure</a></li>
|
<li><a href="#orgbd68042">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgee1a0e4">1.2. Access functions</a></li>
|
<li><a href="#orgfe2009e">1.2. Access functions</a></li>
|
||||||
<li><a href="#org883ef1d">1.3. Initialization functions</a></li>
|
<li><a href="#org4e3dea2">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org618e6e3">1.4. Test</a></li>
|
<li><a href="#orgab2701f">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdec6925">2. Computation</a>
|
<li><a href="#org966abce">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3f01277">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org8c920b2">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org540854b">2.1.1. Get</a></li>
|
<li><a href="#org80a0123">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgcfcb495">2.1.2. Compute</a></li>
|
<li><a href="#org686c0dc">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org55e4a32">2.1.3. Test</a></li>
|
<li><a href="#org09a3c7f">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf1cf9b4">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org03f7e0c">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge8fd132">2.2.1. Get</a></li>
|
<li><a href="#org2f8237f">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgdc2472c">2.2.2. Compute</a></li>
|
<li><a href="#org16b18b4">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org7d9be9a">2.2.3. Test</a></li>
|
<li><a href="#orgfbd8e97">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-orgbad844e" class="outline-2">
|
<div id="outline-container-orgc4bbf66" class="outline-2">
|
||||||
<h2 id="orgbad844e"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgc4bbf66"><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-org8e94c83" class="outline-3">
|
<div id="outline-container-orgbd68042" class="outline-3">
|
||||||
<h3 id="org8e94c83"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgbd68042"><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-orgee1a0e4" class="outline-3">
|
<div id="outline-container-orgfe2009e" class="outline-3">
|
||||||
<h3 id="orgee1a0e4"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgfe2009e"><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-org883ef1d" class="outline-3">
|
<div id="outline-container-org4e3dea2" class="outline-3">
|
||||||
<h3 id="org883ef1d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org4e3dea2"><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-org618e6e3" class="outline-3">
|
<div id="outline-container-orgab2701f" class="outline-3">
|
||||||
<h3 id="org618e6e3"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgab2701f"><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-orgdec6925" class="outline-2">
|
<div id="outline-container-org966abce" class="outline-2">
|
||||||
<h2 id="orgdec6925"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org966abce"><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-org3f01277" class="outline-3">
|
<div id="outline-container-org8c920b2" class="outline-3">
|
||||||
<h3 id="org3f01277"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org8c920b2"><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-org540854b" class="outline-4">
|
<div id="outline-container-org80a0123" class="outline-4">
|
||||||
<h4 id="org540854b"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org80a0123"><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-orgcfcb495" class="outline-4">
|
<div id="outline-container-org686c0dc" class="outline-4">
|
||||||
<h4 id="orgcfcb495"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org686c0dc"><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="org59900b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org634308d" 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-org55e4a32" class="outline-4">
|
<div id="outline-container-org09a3c7f" class="outline-4">
|
||||||
<h4 id="org55e4a32"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org09a3c7f"><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-orgf1cf9b4" class="outline-3">
|
<div id="outline-container-org03f7e0c" class="outline-3">
|
||||||
<h3 id="orgf1cf9b4"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org03f7e0c"><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-orge8fd132" class="outline-4">
|
<div id="outline-container-org2f8237f" class="outline-4">
|
||||||
<h4 id="orge8fd132"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org2f8237f"><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-orgdc2472c" class="outline-4">
|
<div id="outline-container-org16b18b4" class="outline-4">
|
||||||
<h4 id="orgdc2472c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org16b18b4"><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="org9f7a1e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgaee7596" 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-org7d9be9a" class="outline-4">
|
<div id="outline-container-orgfbd8e97" class="outline-4">
|
||||||
<h4 id="org7d9be9a"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgfbd8e97"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org4baac02">1. Control of the numerical precision</a></li>
|
<li><a href="#orga5c64c7">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org8e7a217">2. Precision</a></li>
|
<li><a href="#org9d9878a">2. Precision</a></li>
|
||||||
<li><a href="#orgfb92301">3. Range</a></li>
|
<li><a href="#org63f90d0">3. Range</a></li>
|
||||||
<li><a href="#orgda500a9">4. Helper functions</a></li>
|
<li><a href="#org682e634">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4baac02" class="outline-2">
|
<div id="outline-container-orga5c64c7" class="outline-2">
|
||||||
<h2 id="org4baac02"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="orga5c64c7"><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="org9e63da2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3e7f41d" 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-org8e7a217" class="outline-2">
|
<div id="outline-container-org9d9878a" class="outline-2">
|
||||||
<h2 id="org8e7a217"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org9d9878a"><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-orgfb92301" class="outline-2">
|
<div id="outline-container-org63f90d0" class="outline-2">
|
||||||
<h2 id="orgfb92301"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org63f90d0"><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-orgda500a9" class="outline-2">
|
<div id="outline-container-org682e634" class="outline-2">
|
||||||
<h2 id="orgda500a9"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org682e634"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org0c48ae0">1. Context</a>
|
<li><a href="#org7a80ee2">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc8500ea">1.1. Data structure</a></li>
|
<li><a href="#org94fdc70">1.1. Data structure</a></li>
|
||||||
<li><a href="#org8f556f0">1.2. Access functions</a>
|
<li><a href="#orgc556abc">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1507304">1.2.1. Number of points</a></li>
|
<li><a href="#org29da2fa">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#orgc4520d7">1.2.2. Point coordinates</a></li>
|
<li><a href="#org725077b">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga54ab9b">1.3. Initialization functions</a></li>
|
<li><a href="#orgc37161e">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org40899b6">1.4. Test</a></li>
|
<li><a href="#org139737e">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0c48ae0" class="outline-2">
|
<div id="outline-container-org7a80ee2" class="outline-2">
|
||||||
<h2 id="org0c48ae0"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org7a80ee2"><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-orgc8500ea" class="outline-3">
|
<div id="outline-container-org94fdc70" class="outline-3">
|
||||||
<h3 id="orgc8500ea"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org94fdc70"><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-org8f556f0" class="outline-3">
|
<div id="outline-container-orgc556abc" class="outline-3">
|
||||||
<h3 id="org8f556f0"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orgc556abc"><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-org1507304" class="outline-4">
|
<div id="outline-container-org29da2fa" class="outline-4">
|
||||||
<h4 id="org1507304"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org29da2fa"><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-orgc4520d7" class="outline-4">
|
<div id="outline-container-org725077b" class="outline-4">
|
||||||
<h4 id="orgc4520d7"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org725077b"><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-orga54ab9b" class="outline-3">
|
<div id="outline-container-orgc37161e" class="outline-3">
|
||||||
<h3 id="orga54ab9b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgc37161e"><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-org40899b6" class="outline-3">
|
<div id="outline-container-org139737e" class="outline-3">
|
||||||
<h3 id="org40899b6"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org139737e"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:12 -->
|
||||||
<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="#org90e8486">1. Headers</a></li>
|
<li><a href="#org19eebf0">1. Headers</a></li>
|
||||||
<li><a href="#org98608fd">2. Naïve Sherman-Morrison</a>
|
<li><a href="#orge568a1d">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org92c295f">2.1. <code>qmckl_sm_naive</code></a>
|
<li><a href="#orga380fc4">2.1. <code>qmckl_sm_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6f7f6ca">2.1.1. Introduction</a></li>
|
<li><a href="#org702cf0c">2.1.1. Introduction</a></li>
|
||||||
<li><a href="#orge18e95c">2.1.2. API</a></li>
|
<li><a href="#org450a8b6">2.1.2. API</a></li>
|
||||||
<li><a href="#orgb0084a6">2.1.3. Requirements</a></li>
|
<li><a href="#org8807837">2.1.3. Requirements</a></li>
|
||||||
<li><a href="#orga6a3fca">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgc9e5af0">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3c2b1e8">2.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orgc429fbf">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga1cb5ff">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgfa09a67">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org861cc53">2.1.6. C sources</a></li>
|
<li><a href="#orgfe45a08">2.1.6. C sources</a></li>
|
||||||
<li><a href="#org0dfe86b">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org2259e0d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgc56988a">2.1.8. Performance</a></li>
|
<li><a href="#org089242b">2.1.8. Performance</a></li>
|
||||||
<li><a href="#org49c87fc">2.1.9. Tests</a></li>
|
<li><a href="#orgfae50f1">2.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga665b10">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
<li><a href="#org7bc4882">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb125eba">3.1. <code>qmckl_sm_splitting_core</code></a>
|
<li><a href="#org8790bd3">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org932215c">3.1.1. Introduction</a></li>
|
<li><a href="#org71870e0">3.1.1. Introduction</a></li>
|
||||||
<li><a href="#org791c68b">3.1.2. API</a></li>
|
<li><a href="#orgbb54b39">3.1.2. API</a></li>
|
||||||
<li><a href="#org9285b83">3.1.3. Requirements</a></li>
|
<li><a href="#orgac0428b">3.1.3. Requirements</a></li>
|
||||||
<li><a href="#org8c9fc60">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org721145c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc9e1b52">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orga8ef1ff">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgad44010">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org3ab6988">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org82ae736">3.1.6. C sources</a></li>
|
<li><a href="#org8935a5f">3.1.6. C sources</a></li>
|
||||||
<li><a href="#orge3b7453">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgf0240d1">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org1813cab">3.1.8. Performance</a></li>
|
<li><a href="#orge97a2ff">3.1.8. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org352e7b2">4. Woodbury 2x2</a>
|
<li><a href="#org5266d74">4. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge77f166">4.1. <code>qmckl_woodbury_2x2</code></a>
|
<li><a href="#org4180d1a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org974cd07">4.1.1. Introduction</a></li>
|
<li><a href="#orgec1eb77">4.1.1. Introduction</a></li>
|
||||||
<li><a href="#org64accf5">4.1.2. API</a></li>
|
<li><a href="#orgfc6d735">4.1.2. API</a></li>
|
||||||
<li><a href="#orgfd1fc7e">4.1.3. Requirements</a></li>
|
<li><a href="#orga13fe71">4.1.3. Requirements</a></li>
|
||||||
<li><a href="#org2b0e7e7">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org8cc0e9b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3925cdf">4.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#orgfb34402">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org38aeed0">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org06cc1ec">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org534476a">4.1.6. C sources</a></li>
|
<li><a href="#orgf243b71">4.1.6. C sources</a></li>
|
||||||
<li><a href="#org2775b81">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgde285e9">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org1ad4796">4.1.8. Performance</a></li>
|
<li><a href="#orgb8965c6">4.1.8. Performance</a></li>
|
||||||
<li><a href="#org189f795">4.1.9. Tests</a></li>
|
<li><a href="#orgbaa03c4">4.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf0277cf">5. Woodbury 3x3</a>
|
<li><a href="#org7bb04cd">5. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org24db9bd">5.1. <code>qmckl_woodbury_3x3</code></a>
|
<li><a href="#org72d3a02">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgae6478f">5.1.1. Introduction</a></li>
|
<li><a href="#org0b3f9e2">5.1.1. Introduction</a></li>
|
||||||
<li><a href="#org2455b4e">5.1.2. API</a></li>
|
<li><a href="#orgdd7fcf0">5.1.2. API</a></li>
|
||||||
<li><a href="#org5ac44c6">5.1.3. Requirements</a></li>
|
<li><a href="#org86bd477">5.1.3. Requirements</a></li>
|
||||||
<li><a href="#org3a8e6f7">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org82e1010">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6473fa8">5.1.4.1. C interface (not directly exposed)</a></li>
|
<li><a href="#org3a7ae6e">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8b418c6">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org718c678">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgcc558ff">5.1.6. C sources</a></li>
|
<li><a href="#orgbdba465">5.1.6. C sources</a></li>
|
||||||
<li><a href="#org66d8350">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org1550626">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org8558b0b">5.1.8. Performance</a></li>
|
<li><a href="#orgfaa0d3d">5.1.8. Performance</a></li>
|
||||||
<li><a href="#orge29c91d">5.1.9. Tests</a></li>
|
<li><a href="#org4af06f7">5.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbf23918">6. Sherman-Morrison with Slagel Splitting</a>
|
<li><a href="#org887945b">6. Sherman-Morrison with Slagel Splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org93e4cc0">6.1. <code>qmckl_sm_splitting</code></a>
|
<li><a href="#org5991edf">6.1. <code>qmckl_sm_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org39e1cfb">6.1.1. Introduction</a></li>
|
<li><a href="#orgfe0ac69">6.1.1. Introduction</a></li>
|
||||||
<li><a href="#org3831aba">6.1.2. API</a></li>
|
<li><a href="#org4820ceb">6.1.2. API</a></li>
|
||||||
<li><a href="#orgf56deeb">6.1.3. Requirements</a></li>
|
<li><a href="#org042a4dc">6.1.3. Requirements</a></li>
|
||||||
<li><a href="#org2d09cd2">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org4a6b728">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org664cf85">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#org513a9b6">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd6610c7">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgb0cf742">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org9b0573c">6.1.6. C source</a></li>
|
<li><a href="#orgc3641be">6.1.6. C source</a></li>
|
||||||
<li><a href="#org790ad21">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org5a197a3">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org6e6c18c">6.1.8. Performance…</a></li>
|
<li><a href="#org9cd16e7">6.1.8. Performance…</a></li>
|
||||||
<li><a href="#orgdc34f56">6.1.9. Test</a></li>
|
<li><a href="#orgbd73584">6.1.9. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga1ac07b">7. End of files</a></li>
|
<li><a href="#orgd89109d">7. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org90e8486" class="outline-2">
|
<div id="outline-container-org19eebf0" class="outline-2">
|
||||||
<h2 id="org90e8486"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="org19eebf0"><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-org98608fd" class="outline-2">
|
<div id="outline-container-orge568a1d" class="outline-2">
|
||||||
<h2 id="org98608fd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="orge568a1d"><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-org92c295f" class="outline-3">
|
<div id="outline-container-orga380fc4" class="outline-3">
|
||||||
<h3 id="org92c295f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
<h3 id="orga380fc4"><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-org6f7f6ca" class="outline-4">
|
<div id="outline-container-org702cf0c" class="outline-4">
|
||||||
<h4 id="org6f7f6ca"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
<h4 id="org702cf0c"><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-orge18e95c" class="outline-4">
|
<div id="outline-container-org450a8b6" class="outline-4">
|
||||||
<h4 id="orge18e95c"><span class="section-number-4">2.1.2</span> API</h4>
|
<h4 id="org450a8b6"><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="org4f08013" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4794366" 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-orgb0084a6" class="outline-4">
|
<div id="outline-container-org8807837" class="outline-4">
|
||||||
<h4 id="orgb0084a6"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
<h4 id="org8807837"><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-orga6a3fca" class="outline-4">
|
<div id="outline-container-orgc9e5af0" class="outline-4">
|
||||||
<h4 id="orga6a3fca"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgc9e5af0"><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-org3c2b1e8" class="outline-5">
|
<div id="outline-container-orgc429fbf" class="outline-5">
|
||||||
<h5 id="org3c2b1e8"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orgc429fbf"><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-orga1cb5ff" class="outline-4">
|
<div id="outline-container-orgfa09a67" class="outline-4">
|
||||||
<h4 id="orga1cb5ff"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgfa09a67"><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-org861cc53" class="outline-4">
|
<div id="outline-container-orgfe45a08" class="outline-4">
|
||||||
<h4 id="org861cc53"><span class="section-number-4">2.1.6</span> C sources</h4>
|
<h4 id="orgfe45a08"><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="orge4d3c28"><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="orgfef2bd8"><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="org724bf66"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgde5cc1a"><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="orge1cacec"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org9cef24d"><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-org0dfe86b" class="outline-4">
|
<div id="outline-container-org2259e0d" class="outline-4">
|
||||||
<h4 id="org0dfe86b"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org2259e0d"><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-orgc56988a" class="outline-4">
|
<div id="outline-container-org089242b" class="outline-4">
|
||||||
<h4 id="orgc56988a"><span class="section-number-4">2.1.8</span> Performance</h4>
|
<h4 id="org089242b"><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-org49c87fc" class="outline-4">
|
<div id="outline-container-orgfae50f1" class="outline-4">
|
||||||
<h4 id="org49c87fc"><span class="section-number-4">2.1.9</span> Tests</h4>
|
<h4 id="orgfae50f1"><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-orga665b10" class="outline-2">
|
<div id="outline-container-org7bc4882" class="outline-2">
|
||||||
<h2 id="orga665b10"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
<h2 id="org7bc4882"><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-orgb125eba" class="outline-3">
|
<div id="outline-container-org8790bd3" class="outline-3">
|
||||||
<h3 id="orgb125eba"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
<h3 id="org8790bd3"><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-org932215c" class="outline-4">
|
<div id="outline-container-org71870e0" class="outline-4">
|
||||||
<h4 id="org932215c"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
<h4 id="org71870e0"><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-org791c68b" class="outline-4">
|
<div id="outline-container-orgbb54b39" class="outline-4">
|
||||||
<h4 id="org791c68b"><span class="section-number-4">3.1.2</span> API</h4>
|
<h4 id="orgbb54b39"><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="org9a39646" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org5fba06a" 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-org9285b83" class="outline-4">
|
<div id="outline-container-orgac0428b" class="outline-4">
|
||||||
<h4 id="org9285b83"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
<h4 id="orgac0428b"><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-org8c9fc60" class="outline-4">
|
<div id="outline-container-org721145c" class="outline-4">
|
||||||
<h4 id="org8c9fc60"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org721145c"><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-orgc9e1b52" class="outline-5">
|
<div id="outline-container-orga8ef1ff" class="outline-5">
|
||||||
<h5 id="orgc9e1b52"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orga8ef1ff"><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-orgad44010" class="outline-4">
|
<div id="outline-container-org3ab6988" class="outline-4">
|
||||||
<h4 id="orgad44010"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org3ab6988"><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-org82ae736" class="outline-4">
|
<div id="outline-container-org8935a5f" class="outline-4">
|
||||||
<h4 id="org82ae736"><span class="section-number-4">3.1.6</span> C sources</h4>
|
<h4 id="org8935a5f"><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="org7cc732f"><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="orgf874ad5"><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="org59f0c23"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org68af1be"><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="org884294b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org4de4d50"><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-orge3b7453" class="outline-4">
|
<div id="outline-container-orgf0240d1" class="outline-4">
|
||||||
<h4 id="orge3b7453"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgf0240d1"><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-org1813cab" class="outline-4">
|
<div id="outline-container-orge97a2ff" class="outline-4">
|
||||||
<h4 id="org1813cab"><span class="section-number-4">3.1.8</span> Performance</h4>
|
<h4 id="orge97a2ff"><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-org352e7b2" class="outline-2">
|
<div id="outline-container-org5266d74" class="outline-2">
|
||||||
<h2 id="org352e7b2"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
<h2 id="org5266d74"><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-orge77f166" class="outline-3">
|
<div id="outline-container-org4180d1a" class="outline-3">
|
||||||
<h3 id="orge77f166"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
<h3 id="org4180d1a"><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-org974cd07" class="outline-4">
|
<div id="outline-container-orgec1eb77" class="outline-4">
|
||||||
<h4 id="org974cd07"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
<h4 id="orgec1eb77"><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-org64accf5" class="outline-4">
|
<div id="outline-container-orgfc6d735" class="outline-4">
|
||||||
<h4 id="org64accf5"><span class="section-number-4">4.1.2</span> API</h4>
|
<h4 id="orgfc6d735"><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="org6bf4e1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org039b0e5" 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-orgfd1fc7e" class="outline-4">
|
<div id="outline-container-orga13fe71" class="outline-4">
|
||||||
<h4 id="orgfd1fc7e"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
<h4 id="orga13fe71"><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-org2b0e7e7" class="outline-4">
|
<div id="outline-container-org8cc0e9b" class="outline-4">
|
||||||
<h4 id="org2b0e7e7"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org8cc0e9b"><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-org3925cdf" class="outline-5">
|
<div id="outline-container-orgfb34402" class="outline-5">
|
||||||
<h5 id="org3925cdf"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="orgfb34402"><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-org38aeed0" class="outline-4">
|
<div id="outline-container-org06cc1ec" class="outline-4">
|
||||||
<h4 id="org38aeed0"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org06cc1ec"><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-org534476a" class="outline-4">
|
<div id="outline-container-orgf243b71" class="outline-4">
|
||||||
<h4 id="org534476a"><span class="section-number-4">4.1.6</span> C sources</h4>
|
<h4 id="orgf243b71"><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="org6e6818b"><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="orgeb9f1fe"><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-org2775b81" class="outline-4">
|
<div id="outline-container-orgde285e9" class="outline-4">
|
||||||
<h4 id="org2775b81"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgde285e9"><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-org1ad4796" class="outline-4">
|
<div id="outline-container-orgb8965c6" class="outline-4">
|
||||||
<h4 id="org1ad4796"><span class="section-number-4">4.1.8</span> Performance</h4>
|
<h4 id="orgb8965c6"><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-org189f795" class="outline-4">
|
<div id="outline-container-orgbaa03c4" class="outline-4">
|
||||||
<h4 id="org189f795"><span class="section-number-4">4.1.9</span> Tests</h4>
|
<h4 id="orgbaa03c4"><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-orgf0277cf" class="outline-2">
|
<div id="outline-container-org7bb04cd" class="outline-2">
|
||||||
<h2 id="orgf0277cf"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
<h2 id="org7bb04cd"><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-org24db9bd" class="outline-3">
|
<div id="outline-container-org72d3a02" class="outline-3">
|
||||||
<h3 id="org24db9bd"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
<h3 id="org72d3a02"><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-orgae6478f" class="outline-4">
|
<div id="outline-container-org0b3f9e2" class="outline-4">
|
||||||
<h4 id="orgae6478f"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
<h4 id="org0b3f9e2"><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-org2455b4e" class="outline-4">
|
<div id="outline-container-orgdd7fcf0" class="outline-4">
|
||||||
<h4 id="org2455b4e"><span class="section-number-4">5.1.2</span> API</h4>
|
<h4 id="orgdd7fcf0"><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="orgbacd523" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org60491dc" 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-org5ac44c6" class="outline-4">
|
<div id="outline-container-org86bd477" class="outline-4">
|
||||||
<h4 id="org5ac44c6"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
<h4 id="org86bd477"><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-org3a8e6f7" class="outline-4">
|
<div id="outline-container-org82e1010" class="outline-4">
|
||||||
<h4 id="org3a8e6f7"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org82e1010"><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-org6473fa8" class="outline-5">
|
<div id="outline-container-org3a7ae6e" class="outline-5">
|
||||||
<h5 id="org6473fa8"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
<h5 id="org3a7ae6e"><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-org8b418c6" class="outline-4">
|
<div id="outline-container-org718c678" class="outline-4">
|
||||||
<h4 id="org8b418c6"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org718c678"><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-orgcc558ff" class="outline-4">
|
<div id="outline-container-orgbdba465" class="outline-4">
|
||||||
<h4 id="orgcc558ff"><span class="section-number-4">5.1.6</span> C sources</h4>
|
<h4 id="orgbdba465"><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="org1b784f6"><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="org3e5367b"><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-org66d8350" class="outline-4">
|
<div id="outline-container-org1550626" class="outline-4">
|
||||||
<h4 id="org66d8350"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org1550626"><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-org8558b0b" class="outline-4">
|
<div id="outline-container-orgfaa0d3d" class="outline-4">
|
||||||
<h4 id="org8558b0b"><span class="section-number-4">5.1.8</span> Performance</h4>
|
<h4 id="orgfaa0d3d"><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-orge29c91d" class="outline-4">
|
<div id="outline-container-org4af06f7" class="outline-4">
|
||||||
<h4 id="orge29c91d"><span class="section-number-4">5.1.9</span> Tests</h4>
|
<h4 id="org4af06f7"><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-orgbf23918" class="outline-2">
|
<div id="outline-container-org887945b" class="outline-2">
|
||||||
<h2 id="orgbf23918"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
<h2 id="org887945b"><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-org93e4cc0" class="outline-3">
|
<div id="outline-container-org5991edf" class="outline-3">
|
||||||
<h3 id="org93e4cc0"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
<h3 id="org5991edf"><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-org39e1cfb" class="outline-4">
|
<div id="outline-container-orgfe0ac69" class="outline-4">
|
||||||
<h4 id="org39e1cfb"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
<h4 id="orgfe0ac69"><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-org3831aba" class="outline-4">
|
<div id="outline-container-org4820ceb" class="outline-4">
|
||||||
<h4 id="org3831aba"><span class="section-number-4">6.1.2</span> API</h4>
|
<h4 id="org4820ceb"><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="org95fb3cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org116eb88" 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-orgf56deeb" class="outline-4">
|
<div id="outline-container-org042a4dc" class="outline-4">
|
||||||
<h4 id="orgf56deeb"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
<h4 id="org042a4dc"><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-org2d09cd2" class="outline-4">
|
<div id="outline-container-org4a6b728" class="outline-4">
|
||||||
<h4 id="org2d09cd2"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org4a6b728"><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-org664cf85" class="outline-5">
|
<div id="outline-container-org513a9b6" class="outline-5">
|
||||||
<h5 id="org664cf85"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="org513a9b6"><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-orgd6610c7" class="outline-4">
|
<div id="outline-container-orgb0cf742" class="outline-4">
|
||||||
<h4 id="orgd6610c7"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgb0cf742"><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-org9b0573c" class="outline-4">
|
<div id="outline-container-orgc3641be" class="outline-4">
|
||||||
<h4 id="org9b0573c"><span class="section-number-4">6.1.6</span> C source</h4>
|
<h4 id="orgc3641be"><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="org65149ea"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org8bf6be9"><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-org790ad21" class="outline-4">
|
<div id="outline-container-org5a197a3" class="outline-4">
|
||||||
<h4 id="org790ad21"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org5a197a3"><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-org6e6c18c" class="outline-4">
|
<div id="outline-container-org9cd16e7" class="outline-4">
|
||||||
<h4 id="org6e6c18c"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
<h4 id="org9cd16e7"><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-orgdc34f56" class="outline-4">
|
<div id="outline-container-orgbd73584" class="outline-4">
|
||||||
<h4 id="orgdc34f56"><span class="section-number-4">6.1.9</span> Test</h4>
|
<h4 id="orgbd73584"><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-orga1ac07b" class="outline-2">
|
<div id="outline-container-orgd89109d" class="outline-2">
|
||||||
<h2 id="orga1ac07b"><span class="section-number-2">7</span> End of files</h2>
|
<h2 id="orgd89109d"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:12</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:12 -->
|
||||||
<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="#org3ebc694">1. CHBrClF</a>
|
<li><a href="#org289ff9e">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge49407f">1.1. XYZ coordinates</a></li>
|
<li><a href="#org89265bb">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orga8e29f5">1.2. Atomic basis set</a></li>
|
<li><a href="#org58b1cef">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#orgb1fcca8">1.3. Molecular orbitals</a></li>
|
<li><a href="#org431f6ba">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#org6b1ed91">1.4. Electron coordinates</a></li>
|
<li><a href="#org68f0940">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd42c695">2. N2</a>
|
<li><a href="#orgfe5de8a">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org18cfd33">2.1. XYZ coordinates</a></li>
|
<li><a href="#orgf3dbe1f">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orgeed0967">2.2. Electron coordinates</a></li>
|
<li><a href="#orgbfbf5a3">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#org434f4b6">2.3. Jastrow related data</a></li>
|
<li><a href="#org4095263">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3ebc694" class="outline-2">
|
<div id="outline-container-org289ff9e" class="outline-2">
|
||||||
<h2 id="org3ebc694"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="org289ff9e"><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-orge49407f" class="outline-3">
|
<div id="outline-container-org89265bb" class="outline-3">
|
||||||
<h3 id="orge49407f"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="org89265bb"><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-orga8e29f5" class="outline-3">
|
<div id="outline-container-org58b1cef" class="outline-3">
|
||||||
<h3 id="orga8e29f5"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org58b1cef"><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-orgb1fcca8" class="outline-3">
|
<div id="outline-container-org431f6ba" class="outline-3">
|
||||||
<h3 id="orgb1fcca8"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org431f6ba"><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-org6b1ed91" class="outline-3">
|
<div id="outline-container-org68f0940" class="outline-3">
|
||||||
<h3 id="org6b1ed91"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org68f0940"><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-orgd42c695" class="outline-2">
|
<div id="outline-container-orgfe5de8a" class="outline-2">
|
||||||
<h2 id="orgd42c695"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="orgfe5de8a"><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-org18cfd33" class="outline-3">
|
<div id="outline-container-orgf3dbe1f" class="outline-3">
|
||||||
<h3 id="org18cfd33"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="orgf3dbe1f"><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-orgeed0967" class="outline-3">
|
<div id="outline-container-orgbfbf5a3" class="outline-3">
|
||||||
<h3 id="orgeed0967"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="orgbfbf5a3"><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-org434f4b6" class="outline-3">
|
<div id="outline-container-org4095263" class="outline-3">
|
||||||
<h3 id="org434f4b6"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org4095263"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:12</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>
|
||||||
<!-- 2023-09-26 Tue 14:03 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#orgfc734e4">1. Local functions</a>
|
<li><a href="#org7a3cd4e">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc7ecebe">1.1. Open file</a></li>
|
<li><a href="#orgf7cf34c">1.1. Open file</a></li>
|
||||||
<li><a href="#orgcea2e06">1.2. Electron</a></li>
|
<li><a href="#orge2ba2a4">1.2. Electron</a></li>
|
||||||
<li><a href="#org3b37e71">1.3. Nucleus</a>
|
<li><a href="#org143fbfc">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge8a8a6e">1.3.1. Number of nuclei</a></li>
|
<li><a href="#orgd9a40b2">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#org43fb7eb">1.3.2. Nuclear charges</a></li>
|
<li><a href="#orgea9f985">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#orgcb15b10">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#org37a4e89">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1ef9a72">1.4. Basis set and AOs</a>
|
<li><a href="#org7098e9a">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgce6a93e">1.4.1. Basis set type</a></li>
|
<li><a href="#org92ad6cd">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#orga35afbb">1.4.2. Number of shells</a></li>
|
<li><a href="#org7d613dc">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#org75e5635">1.4.3. Number of primitives</a></li>
|
<li><a href="#org3458819">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#org6f437ae">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#orge7113a3">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#orgc6ff7a1">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#orgc27c37e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#org732b839">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#org00dddcd">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#org214820e">1.4.7. Angular momentum</a></li>
|
<li><a href="#org766964f">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#orgcc2a7d4">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org055ccb5">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#org820e97d">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#org247ddf9">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#org27fd6d3">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#org307d385">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#org24c5c31">1.4.11. Exponents</a></li>
|
<li><a href="#org9cffff7">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#org21565f7">1.4.12. Coefficients</a></li>
|
<li><a href="#org08ea3c1">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#org314544c">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#org1e5be92">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org48c0583">1.4.14. AO Normalization</a></li>
|
<li><a href="#orgbaf740a">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org648578b">1.5. Molecular orbitals</a>
|
<li><a href="#orgf71d27b">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1e2023d">1.5.1. Number of MOs</a></li>
|
<li><a href="#orgf6bf1d5">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#org8ea3d8a">1.5.2. MO coefficients</a></li>
|
<li><a href="#org1689350">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1ab92e9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org67264b1">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8687c90">2. Read everything</a></li>
|
<li><a href="#org10b9591">2. Read everything</a></li>
|
||||||
<li><a href="#orgccead06">3. Test</a>
|
<li><a href="#org1f1eb0a">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org36bc018">3.0.1. Electrons</a></li>
|
<li><a href="#org799a349">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org9d1a413">3.0.2. Nuclei</a></li>
|
<li><a href="#org1b1239e">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#orgfa1dffe">3.0.3. Atomic basis</a></li>
|
<li><a href="#org35e0e09">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#org59add9a">3.0.4. MO Basis</a></li>
|
<li><a href="#org706e873">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-orgfc734e4" class="outline-2">
|
<div id="outline-container-org7a3cd4e" class="outline-2">
|
||||||
<h2 id="orgfc734e4"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org7a3cd4e"><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-orgc7ecebe" class="outline-3">
|
<div id="outline-container-orgf7cf34c" class="outline-3">
|
||||||
<h3 id="orgc7ecebe"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="orgf7cf34c"><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-orgcea2e06" class="outline-3">
|
<div id="outline-container-orge2ba2a4" class="outline-3">
|
||||||
<h3 id="orgcea2e06"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="orge2ba2a4"><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-org3b37e71" class="outline-3">
|
<div id="outline-container-org143fbfc" class="outline-3">
|
||||||
<h3 id="org3b37e71"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org143fbfc"><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-orge8a8a6e" class="outline-4">
|
<div id="outline-container-orgd9a40b2" class="outline-4">
|
||||||
<h4 id="orge8a8a6e"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="orgd9a40b2"><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-org43fb7eb" class="outline-4">
|
<div id="outline-container-orgea9f985" class="outline-4">
|
||||||
<h4 id="org43fb7eb"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="orgea9f985"><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-orgcb15b10" class="outline-4">
|
<div id="outline-container-org37a4e89" class="outline-4">
|
||||||
<h4 id="orgcb15b10"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="org37a4e89"><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-org1ef9a72" class="outline-3">
|
<div id="outline-container-org7098e9a" class="outline-3">
|
||||||
<h3 id="org1ef9a72"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org7098e9a"><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-orgce6a93e" class="outline-4">
|
<div id="outline-container-org92ad6cd" class="outline-4">
|
||||||
<h4 id="orgce6a93e"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="org92ad6cd"><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-orga35afbb" class="outline-4">
|
<div id="outline-container-org7d613dc" class="outline-4">
|
||||||
<h4 id="orga35afbb"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="org7d613dc"><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-org75e5635" class="outline-4">
|
<div id="outline-container-org3458819" class="outline-4">
|
||||||
<h4 id="org75e5635"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org3458819"><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-org6f437ae" class="outline-4">
|
<div id="outline-container-orge7113a3" class="outline-4">
|
||||||
<h4 id="org6f437ae"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="orge7113a3"><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-orgc6ff7a1" class="outline-4">
|
<div id="outline-container-orgc27c37e" class="outline-4">
|
||||||
<h4 id="orgc6ff7a1"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="orgc27c37e"><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-org732b839" class="outline-4">
|
<div id="outline-container-org00dddcd" class="outline-4">
|
||||||
<h4 id="org732b839"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="org00dddcd"><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-org214820e" class="outline-4">
|
<div id="outline-container-org766964f" class="outline-4">
|
||||||
<h4 id="org214820e"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org766964f"><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-orgcc2a7d4" class="outline-4">
|
<div id="outline-container-org055ccb5" class="outline-4">
|
||||||
<h4 id="orgcc2a7d4"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org055ccb5"><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-org820e97d" class="outline-4">
|
<div id="outline-container-org247ddf9" class="outline-4">
|
||||||
<h4 id="org820e97d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="org247ddf9"><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-org27fd6d3" class="outline-4">
|
<div id="outline-container-org307d385" class="outline-4">
|
||||||
<h4 id="org27fd6d3"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="org307d385"><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-org24c5c31" class="outline-4">
|
<div id="outline-container-org9cffff7" class="outline-4">
|
||||||
<h4 id="org24c5c31"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="org9cffff7"><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-org21565f7" class="outline-4">
|
<div id="outline-container-org08ea3c1" class="outline-4">
|
||||||
<h4 id="org21565f7"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="org08ea3c1"><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-org314544c" class="outline-4">
|
<div id="outline-container-org1e5be92" class="outline-4">
|
||||||
<h4 id="org314544c"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="org1e5be92"><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-org48c0583" class="outline-4">
|
<div id="outline-container-orgbaf740a" class="outline-4">
|
||||||
<h4 id="org48c0583"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="orgbaf740a"><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-org648578b" class="outline-3">
|
<div id="outline-container-orgf71d27b" class="outline-3">
|
||||||
<h3 id="org648578b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="orgf71d27b"><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-org1e2023d" class="outline-4">
|
<div id="outline-container-orgf6bf1d5" class="outline-4">
|
||||||
<h4 id="org1e2023d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="orgf6bf1d5"><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-org8ea3d8a" class="outline-4">
|
<div id="outline-container-org1689350" class="outline-4">
|
||||||
<h4 id="org8ea3d8a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="org1689350"><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-org1ab92e9" class="outline-3">
|
<div id="outline-container-org67264b1" class="outline-3">
|
||||||
<h3 id="org1ab92e9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org67264b1"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8687c90" class="outline-2">
|
<div id="outline-container-org10b9591" class="outline-2">
|
||||||
<h2 id="org8687c90"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="org10b9591"><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-orgccead06" class="outline-2">
|
<div id="outline-container-org1f1eb0a" class="outline-2">
|
||||||
<h2 id="orgccead06"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="org1f1eb0a"><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-org36bc018" class="outline-4">
|
<div id="outline-container-org799a349" class="outline-4">
|
||||||
<h4 id="org36bc018"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="org799a349"><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-org9d1a413" class="outline-4">
|
<div id="outline-container-org1b1239e" class="outline-4">
|
||||||
<h4 id="org9d1a413"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="org1b1239e"><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-orgfa1dffe" class="outline-4">
|
<div id="outline-container-org35e0e09" class="outline-4">
|
||||||
<h4 id="orgfa1dffe"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="org35e0e09"><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-org59add9a" class="outline-4">
|
<div id="outline-container-org706e873" class="outline-4">
|
||||||
<h4 id="org59add9a"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="org706e873"><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: 2023-09-26 Tue 14:03</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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>
|
||||||
<!-- 2023-09-26 Tue 14:04 -->
|
<!-- 2023-09-26 Tue 14:11 -->
|
||||||
<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="#org5912cd2">1. Verificarlo probes</a>
|
<li><a href="#org2d06577">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf39264f">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#orgc4436c3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#org8cd3e9b">1.2. Standard probe, without check</a></li>
|
<li><a href="#org598ed67">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#org6cd3657">1.3. Probe with absolute check</a></li>
|
<li><a href="#org71a3bab">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#org1093ff9">1.4. Probe with relative check</a></li>
|
<li><a href="#org1e5b6c7">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#org323f8bf">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org3cfb75a">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="#org10cc8a1">2. Fortran wrappers</a></li>
|
<li><a href="#org9f7a510">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5912cd2" class="outline-2">
|
<div id="outline-container-org2d06577" class="outline-2">
|
||||||
<h2 id="org5912cd2"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="org2d06577"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This file contains utility functions to enable the Verificarlo
|
This file contains utility functions to enable the Verificarlo
|
||||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgf39264f" class="outline-3">
|
<div id="outline-container-orgc4436c3" class="outline-3">
|
||||||
<h3 id="orgf39264f"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
<h3 id="orgc4436c3"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8cd3e9b" class="outline-3">
|
<div id="outline-container-org598ed67" class="outline-3">
|
||||||
<h3 id="org8cd3e9b"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org598ed67"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6cd3657" class="outline-3">
|
<div id="outline-container-org71a3bab" class="outline-3">
|
||||||
<h3 id="org6cd3657"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org71a3bab"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||||
@ -486,8 +486,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1093ff9" class="outline-3">
|
<div id="outline-container-org1e5b6c7" class="outline-3">
|
||||||
<h3 id="org1093ff9"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="org1e5b6c7"><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-org323f8bf" class="outline-3">
|
<div id="outline-container-org3cfb75a" class="outline-3">
|
||||||
<h3 id="org323f8bf"><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="org3cfb75a"><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-org10cc8a1" class="outline-2">
|
<div id="outline-container-org9f7a510" class="outline-2">
|
||||||
<h2 id="org10cc8a1"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="org9f7a510"><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: 2023-09-26 Tue 14:04</p>
|
<p class="date">Created: 2023-09-26 Tue 14:11</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