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<!-- 2022-02-15 Tue 23:23 -->
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<!-- 2022-02-16 Wed 00:14 -->
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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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@ -361,7 +361,7 @@ 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: 2022-02-15 Tue 23:23</p>
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<p class="date">Created: 2022-02-16 Wed 00:14</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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qmckl.html
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<head>
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<head>
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<!-- 2022-02-15 Tue 23:22 -->
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<!-- 2022-02-16 Wed 00:14 -->
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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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@ -333,36 +333,36 @@ 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="#org0bf0232">1. Installing QMCkl</a>
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<li><a href="#orgb6e20c8">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org9799015">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#orgb693f0e">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org131fe20">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#orgca123a8">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="#org6cbdb72">2. Using QMCkl</a></li>
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<li><a href="#orgabc988b">2. Using QMCkl</a></li>
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<li><a href="#orgc37e886">3. Developing in QMCkl</a>
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<li><a href="#org6510238">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org3b16ff7">3.1. Literate programming</a></li>
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<li><a href="#org3b7ee1e">3.1. Literate programming</a></li>
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<li><a href="#orga33be88">3.2. Source code editing</a></li>
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<li><a href="#org9df5877">3.2. Source code editing</a></li>
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<li><a href="#org0073bad">3.3. Choice of the programming language</a></li>
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<li><a href="#org4b0d05a">3.3. Choice of the programming language</a></li>
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<li><a href="#org1fcaaca">3.4. Coding rules</a></li>
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<li><a href="#orgd204ece">3.4. Coding rules</a></li>
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<li><a href="#org6bd072c">3.5. Design of the library</a></li>
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<li><a href="#org64ef460">3.5. Design of the library</a></li>
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<li><a href="#orga2ca300">3.6. Naming conventions</a></li>
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<li><a href="#org676a853">3.6. Naming conventions</a></li>
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<li><a href="#orgacc3387">3.7. Application programming interface</a></li>
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<li><a href="#org3e055d3">3.7. Application programming interface</a></li>
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<li><a href="#orgb415f38">3.8. Global state</a></li>
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<li><a href="#org119bb9b">3.8. Global state</a></li>
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<li><a href="#org0f4742c">3.9. Headers</a></li>
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<li><a href="#org8027d1a">3.9. Headers</a></li>
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<li><a href="#org95f5b0c">3.10. Low-level functions</a></li>
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<li><a href="#orgef9c334">3.10. Low-level functions</a></li>
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<li><a href="#org4ddcfc9">3.11. High-level functions</a></li>
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<li><a href="#orgcc72752">3.11. High-level functions</a></li>
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<li><a href="#orgdd7b544">3.12. Numerical precision</a></li>
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<li><a href="#org3b26b09">3.12. Numerical precision</a></li>
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<li><a href="#org1c1c59c">3.13. Algorithms</a></li>
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<li><a href="#orge5523a2">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-org0bf0232" class="outline-2">
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<div id="outline-container-orgb6e20c8" class="outline-2">
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<h2 id="org0bf0232"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="orgb6e20c8"><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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@ -371,8 +371,8 @@ 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-org9799015" class="outline-3">
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<div id="outline-container-orgb693f0e" class="outline-3">
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<h3 id="org9799015"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="orgb693f0e"><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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@ -387,8 +387,8 @@ 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-org131fe20" class="outline-3">
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<div id="outline-container-orgca123a8" class="outline-3">
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<h3 id="org131fe20"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="orgca123a8"><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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@ -409,8 +409,8 @@ 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-org6cbdb72" class="outline-2">
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<div id="outline-container-orgabc988b" class="outline-2">
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<h2 id="org6cbdb72"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="orgabc988b"><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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@ -439,12 +439,12 @@ 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-orgc37e886" class="outline-2">
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<div id="outline-container-org6510238" class="outline-2">
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<h2 id="orgc37e886"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="org6510238"><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-org3b16ff7" class="outline-3">
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<div id="outline-container-org3b7ee1e" class="outline-3">
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<h3 id="org3b16ff7"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="org3b7ee1e"><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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@ -494,8 +494,8 @@ 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-orga33be88" class="outline-3">
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<div id="outline-container-org9df5877" class="outline-3">
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<h3 id="orga33be88"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="org9df5877"><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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@ -526,8 +526,8 @@ 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-org0073bad" class="outline-3">
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<div id="outline-container-org4b0d05a" class="outline-3">
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<h3 id="org0073bad"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="org4b0d05a"><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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@ -591,8 +591,8 @@ 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-org1fcaaca" class="outline-3">
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<div id="outline-container-orgd204ece" class="outline-3">
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<h3 id="org1fcaaca"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="orgd204ece"><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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@ -612,8 +612,8 @@ make cppcheck ; cat cppcheck.out
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</div>
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</div>
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</div>
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<div id="outline-container-org6bd072c" class="outline-3">
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<div id="outline-container-org64ef460" class="outline-3">
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<h3 id="org6bd072c"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="org64ef460"><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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@ -624,8 +624,8 @@ 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-orga2ca300" class="outline-3">
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<div id="outline-container-org676a853" class="outline-3">
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<h3 id="orga2ca300"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="org676a853"><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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@ -646,8 +646,8 @@ form is allowed.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgacc3387" class="outline-3">
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<div id="outline-container-org3e055d3" class="outline-3">
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<h3 id="orgacc3387"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="org3e055d3"><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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@ -679,15 +679,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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</div>
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<div id="outline-container-orgb415f38" class="outline-3">
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<div id="outline-container-org119bb9b" class="outline-3">
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<h3 id="orgb415f38"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="org119bb9b"><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
|
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||||
<code>qmckl_context_create</code> function. The <a id="org676d416">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org35212fe">=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
|
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QMCkl functions.
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QMCkl functions.
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</p>
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</p>
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@ -701,8 +701,8 @@ the state is done by setters and getters, prefixed by
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<div id="outline-container-org0f4742c" class="outline-3">
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<div id="outline-container-org8027d1a" class="outline-3">
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<h3 id="org0f4742c"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="org8027d1a"><span class="section-number-3">3.9</span> Headers</h3>
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||||||
<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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<p>
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<p>
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A single <code>qmckl.h</code> header to be distributed by the library
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A single <code>qmckl.h</code> header to be distributed by the library
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@ -790,8 +790,8 @@ 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-org95f5b0c" class="outline-3">
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<div id="outline-container-orgef9c334" class="outline-3">
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<h3 id="org95f5b0c"><span class="section-number-3">3.10</span> Low-level functions</h3>
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<h3 id="orgef9c334"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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<p>
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<p>
|
||||||
Low-level functions are very simple functions which are leaves of
|
Low-level functions are very simple functions which are leaves of
|
||||||
@ -800,14 +800,14 @@ the function call tree (they don't call any other QMCkl function).
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<p>
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<p>
|
||||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||||
<a href="#org676d416"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#org35212fe"><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-org4ddcfc9" class="outline-3">
|
<div id="outline-container-orgcc72752" class="outline-3">
|
||||||
<h3 id="org4ddcfc9"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="orgcc72752"><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.
|
||||||
@ -819,8 +819,8 @@ temporary storage, to simplify the use of accelerators.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd7b544" class="outline-3">
|
<div id="outline-container-org3b26b09" class="outline-3">
|
||||||
<h3 id="orgdd7b544"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org3b26b09"><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
|
||||||
@ -828,7 +828,7 @@ 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="#org676d416"><code>context</code></a> variable.
|
specified in the <a href="#org35212fe"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -896,8 +896,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1c1c59c" class="outline-3">
|
<div id="outline-container-orge5523a2" class="outline-3">
|
||||||
<h3 id="org1c1c59c"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="orge5523a2"><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
|
||||||
@ -913,7 +913,7 @@ 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: 2022-02-15 Tue 23:22</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
|
|||||||
254
qmckl_ao.html
254
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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -333,59 +333,59 @@ 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="#org2328b97">1. Introduction</a></li>
|
<li><a href="#orgdcddad3">1. Introduction</a></li>
|
||||||
<li><a href="#org3e5f97f">2. Context</a>
|
<li><a href="#orged8c069">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3966e83">2.1. Constant data</a>
|
<li><a href="#orgaae858c">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfbe258b">2.1.1. Initialization functions</a>
|
<li><a href="#orgd8e1511">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc74c418">2.1.1.1. C interface</a></li>
|
<li><a href="#orgef452fc">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#orgad61c04">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#orgdf55600">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga15add1">2.1.2. Access functions</a>
|
<li><a href="#org45dd127">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org50c1b12">2.1.2.1. C interface</a></li>
|
<li><a href="#org2cccca3">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#org7ed0e92">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#org0a0bff7">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf8970ca">2.2. Computed data</a>
|
<li><a href="#org4d092d3">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgfaac6d9">2.2.1. After initialization</a></li>
|
<li><a href="#org8a4430d">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#org9290271">2.2.2. Access functions</a></li>
|
<li><a href="#orgbe394b5">2.2.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd9f3f78">3. Radial part</a>
|
<li><a href="#orgb61410a">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org98f415c">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#org7d17530">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org39b35fd">3.2. Computation of primitives</a></li>
|
<li><a href="#org3552dae">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org8216121">3.3. Computation of shells</a></li>
|
<li><a href="#org5591846">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org81dfeef">4. Polynomial part</a>
|
<li><a href="#orga3c3b86">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgde5909f">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#org1359745">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#org0ee0a84">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#org501482d">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb00a253">5. Combining radial and polynomial parts</a>
|
<li><a href="#org49490e9">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcb24d76">5.1. Unoptimized version</a></li>
|
<li><a href="#orgefe7775">5.1. Unoptimized version</a></li>
|
||||||
<li><a href="#orge72819f">5.2. HPC version</a></li>
|
<li><a href="#org4a977be">5.2. HPC version</a></li>
|
||||||
<li><a href="#orga02018a">5.3. Interfaces</a></li>
|
<li><a href="#orgbc01d8a">5.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2328b97" class="outline-2">
|
<div id="outline-container-orgdcddad3" class="outline-2">
|
||||||
<h2 id="org2328b97"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="orgdcddad3"><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
|
||||||
@ -438,19 +438,19 @@ gradients and Laplacian of the atomic basis functions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e5f97f" class="outline-2">
|
<div id="outline-container-orged8c069" class="outline-2">
|
||||||
<h2 id="org3e5f97f"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="orged8c069"><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-org3966e83" class="outline-3">
|
<div id="outline-container-orgaae858c" class="outline-3">
|
||||||
<h3 id="org3966e83"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="orgaae858c"><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="orgcb5a269" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga695483" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -624,7 +624,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org044d58b"><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="org912a07f"><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>,
|
||||||
@ -661,7 +661,7 @@ For array variables, use the rule:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org47e2ae2"><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="orgc07968f"><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>);
|
||||||
|
|
||||||
@ -699,17 +699,17 @@ For array variables, use the rule:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfbe258b" class="outline-4">
|
<div id="outline-container-orgd8e1511" class="outline-4">
|
||||||
<h4 id="orgfbe258b"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="orgd8e1511"><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="#org3e5f97f">2</a>.
|
equal of larger than the value given in the table of section <a href="#orged8c069">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc74c418" class="outline-5">
|
<div id="outline-container-orgef452fc" class="outline-5">
|
||||||
<h5 id="orgc74c418"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="orgef452fc"><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
|
||||||
@ -833,8 +833,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgad61c04" class="outline-5">
|
<div id="outline-container-orgdf55600" class="outline-5">
|
||||||
<h5 id="orgad61c04"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="orgdf55600"><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>
|
||||||
@ -1017,17 +1017,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga15add1" class="outline-4">
|
<div id="outline-container-org45dd127" class="outline-4">
|
||||||
<h4 id="orga15add1"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="org45dd127"><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="#org3e5f97f">2</a>.
|
equal of larger than the value given in the table of section <a href="#orged8c069">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org50c1b12" class="outline-5">
|
<div id="outline-container-org2cccca3" class="outline-5">
|
||||||
<h5 id="org50c1b12"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="org2cccca3"><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>
|
||||||
@ -1149,8 +1149,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7ed0e92" class="outline-5">
|
<div id="outline-container-org0a0bff7" class="outline-5">
|
||||||
<h5 id="org7ed0e92"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="org0a0bff7"><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>
|
||||||
@ -1334,8 +1334,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf8970ca" class="outline-3">
|
<div id="outline-container-org4d092d3" class="outline-3">
|
||||||
<h3 id="orgf8970ca"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org4d092d3"><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:
|
||||||
@ -1399,8 +1399,8 @@ The following data is computed as described in the next sections:
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgfaac6d9" class="outline-4">
|
<div id="outline-container-org8a4430d" class="outline-4">
|
||||||
<h4 id="orgfaac6d9"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org8a4430d"><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
|
||||||
@ -1414,8 +1414,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9290271" class="outline-4">
|
<div id="outline-container-orgbe394b5" class="outline-4">
|
||||||
<h4 id="org9290271"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
<h4 id="orgbe394b5"><span class="section-number-4">2.2.2</span> Access functions</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>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1428,7 +1428,7 @@ the context.
|
|||||||
<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="#org39b35fd">3.2</a>.
|
See section <a href="#org3552dae">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1441,7 +1441,7 @@ See section <a href="#org39b35fd">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="#org8216121">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#org5591846">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1455,19 +1455,19 @@ evaluated at the current coordinates. See section <a href="#org8216121">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="#orgb00a253">5</a>.
|
See section <a href="#org49490e9">5</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9f3f78" class="outline-2">
|
<div id="outline-container-orgb61410a" class="outline-2">
|
||||||
<h2 id="orgd9f3f78"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="orgb61410a"><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-org98f415c" class="outline-3">
|
<div id="outline-container-org7d17530" class="outline-3">
|
||||||
<h3 id="org98f415c"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="org7d17530"><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
|
||||||
@ -1638,10 +1638,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org39b35fd" class="outline-3">
|
<div id="outline-container-org3552dae" class="outline-3">
|
||||||
<h3 id="org39b35fd"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org3552dae"><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="org3084ff6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb171823" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1800,10 +1800,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8216121" class="outline-3">
|
<div id="outline-container-org5591846" class="outline-3">
|
||||||
<h3 id="org8216121"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="org5591846"><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="org09c5103" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org88ac45c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2055,8 +2055,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org81dfeef" class="outline-2">
|
<div id="outline-container-orga3c3b86" class="outline-2">
|
||||||
<h2 id="org81dfeef"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="orga3c3b86"><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
|
||||||
@ -2076,8 +2076,8 @@ 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-orgde5909f" class="outline-3">
|
<div id="outline-container-org1359745" class="outline-3">
|
||||||
<h3 id="orgde5909f"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org1359745"><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>
|
||||||
@ -2089,7 +2089,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgec93a1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org56d8804" 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-org0ee0a84" class="outline-3">
|
<div id="outline-container-org501482d" class="outline-3">
|
||||||
<h3 id="org0ee0a84"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org501482d"><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 \(\mathbf{R}_i\)
|
||||||
@ -2273,7 +2273,7 @@ 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="orga6885f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8b5d7b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2399,7 +2399,43 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_ao_polynomial_vgl_f (context, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc</span> (
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">X</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
||||||
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
||||||
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
||||||
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> );
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div class="org-src-container">
|
||||||
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
|
<span style="color: #0000ff;">qmckl_ao_polynomial_vgl</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;">X</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
||||||
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
||||||
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
||||||
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
||||||
|
{
|
||||||
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
|
//<span style="color: #b22222;">return qmckl_ao_polynomial_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);</span>
|
||||||
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||||
|
<span style="color: #483d8b;">#else</span>
|
||||||
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||||
|
<span style="color: #483d8b;">#endif</span>
|
||||||
|
}
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div class="org-src-container">
|
||||||
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_ao_polynomial_vgl_doc_f (context, </span><span style="color: #a020f0;">&</span>
|
||||||
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">result</span>(info)
|
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</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>
|
||||||
@ -2525,7 +2561,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
|
|
||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl_doc_f</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -2544,7 +2580,43 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_ao_polynomial_transp_vgl_f (context, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc</span> (
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">X</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
||||||
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
||||||
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
||||||
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> );
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div class="org-src-container">
|
||||||
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
|
<span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl</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;">X</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">R</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">lmax</span>,
|
||||||
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">n</span>,
|
||||||
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">L</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldl</span>,
|
||||||
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">VGL</span>,
|
||||||
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldv</span> )
|
||||||
|
{
|
||||||
|
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
|
//<span style="color: #b22222;">return qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);</span>
|
||||||
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||||
|
<span style="color: #483d8b;">#else</span>
|
||||||
|
<span style="color: #a020f0;">return</span> qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
|
||||||
|
<span style="color: #483d8b;">#endif</span>
|
||||||
|
}
|
||||||
|
</pre>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div class="org-src-container">
|
||||||
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_ao_polynomial_transp_vgl_doc_f (context, </span><span style="color: #a020f0;">&</span>
|
||||||
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">result</span>(info)
|
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">result</span>(info)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</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>
|
||||||
@ -2671,22 +2743,22 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
|
|
||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_f</span>
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_ao_polynomial_transp_vgl_doc_f</span>
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb00a253" class="outline-2">
|
<div id="outline-container-org49490e9" class="outline-2">
|
||||||
<h2 id="orgb00a253"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="org49490e9"><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-orgcb24d76" class="outline-3">
|
<div id="outline-container-orgefe7775" class="outline-3">
|
||||||
<h3 id="orgcb24d76"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
<h3 id="orgefe7775"><span class="section-number-3">5.1</span> Unoptimized version</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<table id="orgd7853a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2896dc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2847,7 +2919,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> lstart(0:20)</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, r2</span>
|
||||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> cutoff</span>
|
||||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_polynomial_vgl_f</span>
|
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> qmckl_ao_polynomial_vgl_doc_f</span>
|
||||||
|
|
||||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> poly_vgl(:,:)</span>
|
||||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> powers(:,:), ao_index(:)</span>
|
||||||
@ -2895,7 +2967,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
<span style="color: #a020f0;">end if</span>
|
<span style="color: #a020f0;">end if</span>
|
||||||
|
|
||||||
! <span style="color: #b22222;">Compute polynomials </span>
|
! <span style="color: #b22222;">Compute polynomials </span>
|
||||||
info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, <span style="color: #a020f0;">&</span>
|
||||||
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, <span style="color: #a020f0;">&</span>
|
||||||
poly_vgl, 5_8)
|
poly_vgl, 5_8)
|
||||||
|
|
||||||
@ -2951,10 +3023,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge72819f" class="outline-3">
|
<div id="outline-container-org4a977be" class="outline-3">
|
||||||
<h3 id="orge72819f"><span class="section-number-3">5.2</span> HPC version</h3>
|
<h3 id="org4a977be"><span class="section-number-3">5.2</span> HPC version</h3>
|
||||||
<div class="outline-text-3" id="text-5-2">
|
<div class="outline-text-3" id="text-5-2">
|
||||||
<table id="orgba385a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org68be345" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3112,8 +3184,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga02018a" class="outline-3">
|
<div id="outline-container-orgbc01d8a" class="outline-3">
|
||||||
<h3 id="orga02018a"><span class="section-number-3">5.3</span> Interfaces</h3>
|
<h3 id="orgbc01d8a"><span class="section-number-3">5.3</span> Interfaces</h3>
|
||||||
<div class="outline-text-3" id="text-5-3">
|
<div class="outline-text-3" id="text-5-3">
|
||||||
<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> (
|
||||||
@ -3163,7 +3235,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
|
|||||||
130
qmckl_blas.html
130
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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -333,34 +333,34 @@ 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="#org9f8afda">1. Data types</a>
|
<li><a href="#orgd6cddee">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb78e757">1.1. Vector</a></li>
|
<li><a href="#org1710788">1.1. Vector</a></li>
|
||||||
<li><a href="#orgf342b4e">1.2. Matrix</a></li>
|
<li><a href="#org565439d">1.2. Matrix</a></li>
|
||||||
<li><a href="#orge40043c">1.3. Tensor</a></li>
|
<li><a href="#org4fbabc5">1.3. Tensor</a></li>
|
||||||
<li><a href="#orgab39bc2">1.4. Reshaping</a>
|
<li><a href="#orga73393e">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0e58b1d">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#orgb98ef15">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#org0f0213b">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#orga16c056">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org6e852ee">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org68abfc8">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#orgf733185">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#orgab55102">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#org9f9737e">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#orgfc94967">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#org84a2a4c">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#org0e6c125">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgdd7eb8b">1.5. Access macros</a></li>
|
<li><a href="#org54b04e0">1.5. Access macros</a></li>
|
||||||
<li><a href="#org72ad80f">1.6. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#orgd17928a">1.6. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#org1ed491e">1.7. Tests</a></li>
|
<li><a href="#orgbfa0abf">1.7. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0130d25">2. Matrix operations</a>
|
<li><a href="#org226d06c">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org55a3cc1">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#org729bf0d">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#orgbd800ec">2.2. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org3dddb0a">2.2. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#org03b1776">2.3. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org8d3c55e">2.3. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#orgee61d10">2.4. <code>qmckl_transpose</code></a>
|
<li><a href="#org4062359">2.4. <code>qmckl_transpose</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdf605c6">2.4.1. Test</a></li>
|
<li><a href="#org0c07ac3">2.4.1. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -369,12 +369,12 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9f8afda" class="outline-2">
|
<div id="outline-container-orgd6cddee" class="outline-2">
|
||||||
<h2 id="org9f8afda"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="orgd6cddee"><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-orgb78e757" class="outline-3">
|
<div id="outline-container-org1710788" class="outline-3">
|
||||||
<h3 id="orgb78e757"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="org1710788"><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">
|
||||||
|
|
||||||
@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf342b4e" class="outline-3">
|
<div id="outline-container-org565439d" class="outline-3">
|
||||||
<h3 id="orgf342b4e"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org565439d"><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">
|
||||||
|
|
||||||
@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge40043c" class="outline-3">
|
<div id="outline-container-org4fbabc5" class="outline-3">
|
||||||
<h3 id="orge40043c"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="org4fbabc5"><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">
|
||||||
|
|
||||||
@ -741,16 +741,16 @@ is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgab39bc2" class="outline-3">
|
<div id="outline-container-orga73393e" class="outline-3">
|
||||||
<h3 id="orgab39bc2"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="orga73393e"><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-org0e58b1d" class="outline-4">
|
<div id="outline-container-orgb98ef15" class="outline-4">
|
||||||
<h4 id="org0e58b1d"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="orgb98ef15"><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>
|
||||||
@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0f0213b" class="outline-4">
|
<div id="outline-container-orga16c056" class="outline-4">
|
||||||
<h4 id="org0f0213b"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="orga16c056"><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>
|
||||||
@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e852ee" class="outline-4">
|
<div id="outline-container-org68abfc8" class="outline-4">
|
||||||
<h4 id="org6e852ee"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org68abfc8"><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>
|
||||||
@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf733185" class="outline-4">
|
<div id="outline-container-orgab55102" class="outline-4">
|
||||||
<h4 id="orgf733185"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="orgab55102"><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>
|
||||||
@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9f9737e" class="outline-4">
|
<div id="outline-container-orgfc94967" class="outline-4">
|
||||||
<h4 id="org9f9737e"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="orgfc94967"><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>
|
||||||
@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org84a2a4c" class="outline-4">
|
<div id="outline-container-org0e6c125" class="outline-4">
|
||||||
<h4 id="org84a2a4c"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="org0e6c125"><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>
|
||||||
@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd7eb8b" class="outline-3">
|
<div id="outline-container-org54b04e0" class="outline-3">
|
||||||
<h3 id="orgdd7eb8b"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="org54b04e0"><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">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #0000ff;">qmckl_vec</span>(<span style="color: #a0522d;">v</span>, <span style="color: #a0522d;">i</span>) v.data[i]
|
||||||
@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org72ad80f" class="outline-3">
|
<div id="outline-container-orgd17928a" class="outline-3">
|
||||||
<h3 id="org72ad80f"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="orgd17928a"><span class="section-number-3">1.6</span> Copy to/from to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-6">
|
<div class="outline-text-3" id="text-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>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1191,8 +1191,8 @@ Converts a matrix to a <code>double*</code>.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org1ed491e" class="outline-3">
|
<div id="outline-container-orgbfa0abf" class="outline-3">
|
||||||
<h3 id="org1ed491e"><span class="section-number-3">1.7</span> Tests</h3>
|
<h3 id="orgbfa0abf"><span class="section-number-3">1.7</span> Tests</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">{
|
<pre class="src src-c">{
|
||||||
@ -1230,12 +1230,12 @@ Converts a matrix to a <code>double*</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0130d25" class="outline-2">
|
<div id="outline-container-org226d06c" class="outline-2">
|
||||||
<h2 id="org0130d25"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org226d06c"><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-org55a3cc1" class="outline-3">
|
<div id="outline-container-org729bf0d" class="outline-3">
|
||||||
<h3 id="org55a3cc1"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="org729bf0d"><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:
|
Matrix multiplication:
|
||||||
@ -1247,7 +1247,7 @@ Matrix multiplication:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org563d077" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcbe5c71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1467,8 +1467,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbd800ec" class="outline-3">
|
<div id="outline-container-org3dddb0a" class="outline-3">
|
||||||
<h3 id="orgbd800ec"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org3dddb0a"><span class="section-number-3">2.2</span> <code>qmckl_matmul</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication:
|
Matrix multiplication:
|
||||||
@ -1480,7 +1480,7 @@ Matrix multiplication:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgd0387c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org072aaab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1713,8 +1713,8 @@ Matrix multiplication:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org03b1776" class="outline-3">
|
<div id="outline-container-org8d3c55e" class="outline-3">
|
||||||
<h3 id="org03b1776"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org8d3c55e"><span class="section-number-3">2.3</span> <code>qmckl_adjugate</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||||
@ -1732,7 +1732,7 @@ 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="org521ac95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org511bd2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1985,8 +1985,8 @@ determinant with the inverse:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgee61d10" class="outline-3">
|
<div id="outline-container-org4062359" class="outline-3">
|
||||||
<h3 id="orgee61d10"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org4062359"><span class="section-number-3">2.4</span> <code>qmckl_transpose</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||||
@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdf605c6" class="outline-4">
|
<div id="outline-container-org0c07ac3" class="outline-4">
|
||||||
<h4 id="orgdf605c6"><span class="section-number-4">2.4.1</span> Test</h4>
|
<h4 id="org0c07ac3"><span class="section-number-4">2.4.1</span> Test</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">{
|
<pre class="src src-c">{
|
||||||
@ -2121,7 +2121,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -311,21 +311,21 @@ 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="#org30856f4">1. Context handling</a>
|
<li><a href="#org7c73a71">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge605c1b">1.1. Data structure</a></li>
|
<li><a href="#org0782cc7">1.1. Data structure</a></li>
|
||||||
<li><a href="#org5399f96">1.2. Creation</a></li>
|
<li><a href="#org3345474">1.2. Creation</a></li>
|
||||||
<li><a href="#org47e7528">1.3. Locking</a></li>
|
<li><a href="#orgafdd3eb">1.3. Locking</a></li>
|
||||||
<li><a href="#org1c92ac6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org2472632">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org26fb6bc">1.5. Destroy</a></li>
|
<li><a href="#org174065c">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org30856f4" class="outline-2">
|
<div id="outline-container-org7c73a71" class="outline-2">
|
||||||
<h2 id="org30856f4"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="org7c73a71"><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,
|
||||||
@ -338,7 +338,7 @@ 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="orgac301a7"><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="org3340c6f"><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>
|
||||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge605c1b" class="outline-3">
|
<div id="outline-container-org0782cc7" class="outline-3">
|
||||||
<h3 id="orge605c1b"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org0782cc7"><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 context keeps a ``date'' that allows to check which data needs
|
The context keeps a ``date'' that allows to check which data needs
|
||||||
@ -367,7 +367,7 @@ coordinates are updated.
|
|||||||
|
|
||||||
<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="#org5399f96">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org26fb6bc">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org1c92ac6">qmckl<sub>context</sub><sub>copy</sub></a>
|
<a href="#org3345474">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org174065c">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org2472632">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||||
should be updated inorder to make deep copies.
|
should be updated inorder to make deep copies.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5399f96" class="outline-3">
|
<div id="outline-container-org3345474" class="outline-3">
|
||||||
<h3 id="org5399f96"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="org3345474"><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.
|
||||||
@ -511,8 +511,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org47e7528" class="outline-3">
|
<div id="outline-container-orgafdd3eb" class="outline-3">
|
||||||
<h3 id="org47e7528"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="orgafdd3eb"><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
|
||||||
@ -557,8 +557,8 @@ number of times the thread has locked it is saved in the
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1c92ac6" class="outline-3">
|
<div id="outline-container-org2472632" class="outline-3">
|
||||||
<h3 id="org1c92ac6"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org2472632"><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
|
||||||
@ -606,8 +606,8 @@ number of times the thread has locked it is saved in the
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org26fb6bc" class="outline-3">
|
<div id="outline-container-org174065c" class="outline-3">
|
||||||
<h3 id="org26fb6bc"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org174065c"><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.
|
||||||
@ -661,7 +661,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -311,32 +311,32 @@ 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="#org1d8b4d6">1. Context</a>
|
<li><a href="#org8d0e424">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge4466a8">1.1. Data structure</a></li>
|
<li><a href="#org577cf96">1.1. Data structure</a></li>
|
||||||
<li><a href="#org27c699a">1.2. Access functions</a></li>
|
<li><a href="#org7b5dfb9">1.2. Access functions</a></li>
|
||||||
<li><a href="#org157bf4f">1.3. Initialization functions</a></li>
|
<li><a href="#org0d67848">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org07bf9ef">1.4. Fortran Interfaces</a></li>
|
<li><a href="#orgc746ac5">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#orgef7fbe3">1.5. Test</a></li>
|
<li><a href="#org2b8019f">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2ac89a0">2. Computation</a>
|
<li><a href="#orgde1d4ce">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org055f4dc">2.1. Determinant matrix</a>
|
<li><a href="#org1f42f86">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7eac09d">2.1.1. Get</a></li>
|
<li><a href="#org65ab08d">2.1.1. Get</a></li>
|
||||||
<li><a href="#org329541e">2.1.2. Provide</a></li>
|
<li><a href="#orge01701a">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org0589a16">2.1.3. Compute alpha</a></li>
|
<li><a href="#org6581495">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#org0dfe0cb">2.1.4. Compute beta</a></li>
|
<li><a href="#org48e33bf">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org5ebd04d">2.1.5. Test</a></li>
|
<li><a href="#org1bbdb2b">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd570b33">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#orgb014c55">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbaf8ac0">2.2.1. Get</a></li>
|
<li><a href="#org2034588">2.2.1. Get</a></li>
|
||||||
<li><a href="#org302effb">2.2.2. Provide</a></li>
|
<li><a href="#org1be6cb5">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgbf54067">2.2.3. Compute alpha</a></li>
|
<li><a href="#org2643c8a">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#orge26c51f">2.2.4. Compute beta</a></li>
|
<li><a href="#org0a7116f">2.2.4. Compute beta</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d8b4d6" class="outline-2">
|
<div id="outline-container-org8d0e424" class="outline-2">
|
||||||
<h2 id="org1d8b4d6"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org8d0e424"><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:
|
||||||
@ -528,8 +528,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge4466a8" class="outline-3">
|
<div id="outline-container-org577cf96" class="outline-3">
|
||||||
<h3 id="orge4466a8"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org577cf96"><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> {
|
||||||
@ -598,8 +598,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org27c699a" class="outline-3">
|
<div id="outline-container-org7b5dfb9" class="outline-3">
|
||||||
<h3 id="org27c699a"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org7b5dfb9"><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
|
||||||
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org157bf4f" class="outline-3">
|
<div id="outline-container-org0d67848" class="outline-3">
|
||||||
<h3 id="org157bf4f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org0d67848"><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
|
||||||
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org07bf9ef" class="outline-3">
|
<div id="outline-container-orgc746ac5" class="outline-3">
|
||||||
<h3 id="org07bf9ef"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="orgc746ac5"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgef7fbe3" class="outline-3">
|
<div id="outline-container-org2b8019f" class="outline-3">
|
||||||
<h3 id="orgef7fbe3"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org2b8019f"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2ac89a0" class="outline-2">
|
<div id="outline-container-orgde1d4ce" class="outline-2">
|
||||||
<h2 id="org2ac89a0"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgde1d4ce"><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-org055f4dc" class="outline-3">
|
<div id="outline-container-org1f42f86" class="outline-3">
|
||||||
<h3 id="org055f4dc"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org1f42f86"><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-org7eac09d" class="outline-4">
|
<div id="outline-container-org65ab08d" class="outline-4">
|
||||||
<h4 id="org7eac09d"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org65ab08d"><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>);
|
||||||
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org329541e" class="outline-4">
|
<div id="outline-container-orge01701a" class="outline-4">
|
||||||
<h4 id="org329541e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orge01701a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0589a16" class="outline-4">
|
<div id="outline-container-org6581495" class="outline-4">
|
||||||
<h4 id="org0589a16"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org6581495"><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="org3e9d5c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb9481f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0dfe0cb" class="outline-4">
|
<div id="outline-container-org48e33bf" class="outline-4">
|
||||||
<h4 id="org0dfe0cb"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="org48e33bf"><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="org1c0bec2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4d79029" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5ebd04d" class="outline-4">
|
<div id="outline-container-org1bbdb2b" class="outline-4">
|
||||||
<h4 id="org5ebd04d"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="org1bbdb2b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd570b33" class="outline-3">
|
<div id="outline-container-orgb014c55" class="outline-3">
|
||||||
<h3 id="orgd570b33"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="orgb014c55"><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-orgbaf8ac0" class="outline-4">
|
<div id="outline-container-org2034588" class="outline-4">
|
||||||
<h4 id="orgbaf8ac0"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org2034588"><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>);
|
||||||
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org302effb" class="outline-4">
|
<div id="outline-container-org1be6cb5" class="outline-4">
|
||||||
<h4 id="org302effb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org1be6cb5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf54067" class="outline-4">
|
<div id="outline-container-org2643c8a" class="outline-4">
|
||||||
<h4 id="orgbf54067"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="org2643c8a"><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="org6ef59cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge014316" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge26c51f" class="outline-4">
|
<div id="outline-container-org0a7116f" class="outline-4">
|
||||||
<h4 id="orge26c51f"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="org0a7116f"><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="orgfd862b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb79ae83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1387,7 +1387,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -333,54 +333,54 @@ 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="#org28291d7">1. Squared distance</a>
|
<li><a href="#orgbd3903a">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org77e31ac">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org642364c">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcb728a0">1.1.1. Performance</a></li>
|
<li><a href="#org08747f6">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8565732">2. Distance</a>
|
<li><a href="#org91bbfde">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org49eb8a3">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org1e0daa8">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdc0f979">2.1.1. Requirements</a></li>
|
<li><a href="#org1201492">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org6e232ce">2.1.2. C header</a></li>
|
<li><a href="#org333f4f2">2.1.2. C header</a></li>
|
||||||
<li><a href="#org7a3fe9b">2.1.3. Source</a></li>
|
<li><a href="#orgdb3fbfa">2.1.3. Source</a></li>
|
||||||
<li><a href="#orgd133e1a">2.1.4. Performance</a></li>
|
<li><a href="#orga424619">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga98ca35">3. Rescaled Distance</a>
|
<li><a href="#org49b321f">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb6d16ff">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#orgb83bc66">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9397d43">3.1.1. Requirements</a></li>
|
<li><a href="#org0baeed9">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org9c4fe8e">3.1.2. C header</a></li>
|
<li><a href="#org875a650">3.1.2. C header</a></li>
|
||||||
<li><a href="#org8459bba">3.1.3. Source</a></li>
|
<li><a href="#orgcf297db">3.1.3. Source</a></li>
|
||||||
<li><a href="#org65943b5">3.1.4. Performance</a></li>
|
<li><a href="#org3ca1ea6">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1d5afdd">4. Rescaled Distance Derivatives</a>
|
<li><a href="#org7a57ad4">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf44f4de">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
<li><a href="#org90caa60">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org28291d7" class="outline-2">
|
<div id="outline-container-orgbd3903a" class="outline-2">
|
||||||
<h2 id="org28291d7"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="orgbd3903a"><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-org77e31ac" class="outline-3">
|
<div id="outline-container-org642364c" class="outline-3">
|
||||||
<h3 id="org77e31ac"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org642364c"><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
|
||||||
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org063bd39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org915e7d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -659,8 +659,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcb728a0" class="outline-4">
|
<div id="outline-container-org08747f6" class="outline-4">
|
||||||
<h4 id="orgcb728a0"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="org08747f6"><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
|
||||||
@ -670,12 +670,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8565732" class="outline-2">
|
<div id="outline-container-org91bbfde" class="outline-2">
|
||||||
<h2 id="org8565732"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="org91bbfde"><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-org49eb8a3" class="outline-3">
|
<div id="outline-container-org1e0daa8" class="outline-3">
|
||||||
<h3 id="org49eb8a3"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org1e0daa8"><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
|
||||||
@ -693,7 +693,7 @@ 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="org41bde6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org10c03f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdc0f979" class="outline-4">
|
<div id="outline-container-org1201492" class="outline-4">
|
||||||
<h4 id="orgdc0f979"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org1201492"><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>
|
||||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e232ce" class="outline-4">
|
<div id="outline-container-org333f4f2" class="outline-4">
|
||||||
<h4 id="org6e232ce"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="org333f4f2"><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> (
|
||||||
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7a3fe9b" class="outline-4">
|
<div id="outline-container-orgdb3fbfa" class="outline-4">
|
||||||
<h4 id="org7a3fe9b"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="orgdb3fbfa"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||||
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd133e1a" class="outline-4">
|
<div id="outline-container-orga424619" class="outline-4">
|
||||||
<h4 id="orgd133e1a"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="orga424619"><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.
|
||||||
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga98ca35" class="outline-2">
|
<div id="outline-container-org49b321f" class="outline-2">
|
||||||
<h2 id="orga98ca35"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org49b321f"><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-orgb6d16ff" class="outline-3">
|
<div id="outline-container-orgb83bc66" class="outline-3">
|
||||||
<h3 id="orgb6d16ff"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="orgb83bc66"><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
|
||||||
@ -1036,7 +1036,7 @@ 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="org250499a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1c66141" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9397d43" class="outline-4">
|
<div id="outline-container-org0baeed9" class="outline-4">
|
||||||
<h4 id="org9397d43"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org0baeed9"><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>
|
||||||
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9c4fe8e" class="outline-4">
|
<div id="outline-container-org875a650" class="outline-4">
|
||||||
<h4 id="org9c4fe8e"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org875a650"><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> (
|
||||||
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8459bba" class="outline-4">
|
<div id="outline-container-orgcf297db" class="outline-4">
|
||||||
<h4 id="org8459bba"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="orgcf297db"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||||
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org65943b5" class="outline-4">
|
<div id="outline-container-org3ca1ea6" class="outline-4">
|
||||||
<h4 id="org65943b5"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org3ca1ea6"><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.
|
||||||
@ -1366,12 +1366,12 @@ 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-org1d5afdd" class="outline-2">
|
<div id="outline-container-org7a57ad4" class="outline-2">
|
||||||
<h2 id="org1d5afdd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="org7a57ad4"><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-orgf44f4de" class="outline-3">
|
<div id="outline-container-org90caa60" class="outline-3">
|
||||||
<h3 id="orgf44f4de"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
<h3 id="org90caa60"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||||
@ -1438,7 +1438,7 @@ 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="org48ec1ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6cd4219" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1776,7 +1776,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -333,88 +333,88 @@ 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="#org2a2e989">1. Context</a>
|
<li><a href="#orgb33b5ca">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7d59d25">1.1. Data structure</a></li>
|
<li><a href="#orga781f3f">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgf19e953">1.2. Access functions</a>
|
<li><a href="#orga60793b">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8506670">1.2.1. Number of electrons</a></li>
|
<li><a href="#orgf51eaa7">1.2.1. Number of electrons</a></li>
|
||||||
<li><a href="#org70efd8d">1.2.2. Number of walkers</a></li>
|
<li><a href="#orgbf00a5d">1.2.2. Number of walkers</a></li>
|
||||||
<li><a href="#orgb6f2e3d">1.2.3. Scaling factors Kappa</a></li>
|
<li><a href="#orgbecacee">1.2.3. Scaling factors Kappa</a></li>
|
||||||
<li><a href="#orgfc60707">1.2.4. Electron coordinates</a></li>
|
<li><a href="#orga63933e">1.2.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7eefa06">1.3. Initialization functions</a></li>
|
<li><a href="#org2865e1b">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org6bef793">1.4. Test</a></li>
|
<li><a href="#org94ad2a4">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org77f43d8">2. Computation</a>
|
<li><a href="#org4d7cd5c">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbf6efd4">2.1. Electron-electron distances</a>
|
<li><a href="#org2142c2a">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org774b35e">2.1.1. Get</a></li>
|
<li><a href="#org621bf48">2.1.1. Get</a></li>
|
||||||
<li><a href="#org394e7cf">2.1.2. Compute</a></li>
|
<li><a href="#org399585d">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgd9d50ed">2.1.3. Test</a></li>
|
<li><a href="#orga396e91">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org72ae9d8">2.2. Electron-electron rescaled distances</a>
|
<li><a href="#orgb6e5f9d">2.2. Electron-electron rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3380116">2.2.1. Get</a></li>
|
<li><a href="#orgf0d3b32">2.2.1. Get</a></li>
|
||||||
<li><a href="#org9b214e2">2.2.2. Compute</a></li>
|
<li><a href="#org0c4f98b">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orga05ebe8">2.2.3. Test</a></li>
|
<li><a href="#org01fe949">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7fb20ef">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
<li><a href="#orgd7339f6">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge9a76e8">2.3.1. Get</a></li>
|
<li><a href="#org4e7c197">2.3.1. Get</a></li>
|
||||||
<li><a href="#orge10836b">2.3.2. Compute</a></li>
|
<li><a href="#org2616ac7">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org5a6d719">2.3.3. Test</a></li>
|
<li><a href="#orga8b8edd">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org62e65f7">2.4. Electron-electron potential</a>
|
<li><a href="#org4cfc366">2.4. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcf0e433">2.4.1. Get</a></li>
|
<li><a href="#org28db904">2.4.1. Get</a></li>
|
||||||
<li><a href="#orge45fc7e">2.4.2. Compute</a></li>
|
<li><a href="#org5e157bf">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org6f346fe">2.4.3. Test</a></li>
|
<li><a href="#orga79f477">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5eb6849">2.5. Electron-nucleus distances</a>
|
<li><a href="#orgefd493a">2.5. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8fdba39">2.5.1. Get</a></li>
|
<li><a href="#org819d1cb">2.5.1. Get</a></li>
|
||||||
<li><a href="#org34d155f">2.5.2. Compute</a></li>
|
<li><a href="#org0ad829d">2.5.2. Compute</a></li>
|
||||||
<li><a href="#orgcad38d3">2.5.3. Test</a></li>
|
<li><a href="#orge01d028">2.5.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc954821">2.6. Electron-nucleus rescaled distances</a>
|
<li><a href="#orgc320b16">2.6. Electron-nucleus rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3f0dd92">2.6.1. Get</a></li>
|
<li><a href="#orgf1efcff">2.6.1. Get</a></li>
|
||||||
<li><a href="#org0a66cdf">2.6.2. Compute</a></li>
|
<li><a href="#org50305b2">2.6.2. Compute</a></li>
|
||||||
<li><a href="#orgdf6d673">2.6.3. Test</a></li>
|
<li><a href="#org4fdae7e">2.6.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7e711e2">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
<li><a href="#org2183e27">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org816eee0">2.7.1. Get</a></li>
|
<li><a href="#org7658177">2.7.1. Get</a></li>
|
||||||
<li><a href="#org418fd06">2.7.2. Compute</a></li>
|
<li><a href="#org7ab220c">2.7.2. Compute</a></li>
|
||||||
<li><a href="#org859bddf">2.7.3. Test</a></li>
|
<li><a href="#org2256b8d">2.7.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf17c623">2.8. Electron-nucleus potential</a>
|
<li><a href="#orgb43b217">2.8. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgca8a4dd">2.8.1. Get</a></li>
|
<li><a href="#org4368dc3">2.8.1. Get</a></li>
|
||||||
<li><a href="#orgfecf83c">2.8.2. Compute</a></li>
|
<li><a href="#org6bc9a96">2.8.2. Compute</a></li>
|
||||||
<li><a href="#orgd62a736">2.8.3. Test</a></li>
|
<li><a href="#orgdd512bf">2.8.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org14460e2">2.9. Generate initial coordinates</a></li>
|
<li><a href="#org45b6f5a">2.9. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a2e989" class="outline-2">
|
<div id="outline-container-orgb33b5ca" class="outline-2">
|
||||||
<h2 id="org2a2e989"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgb33b5ca"><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:
|
||||||
@ -627,8 +627,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7d59d25" class="outline-3">
|
<div id="outline-container-orga781f3f" class="outline-3">
|
||||||
<h3 id="org7d59d25"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orga781f3f"><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_electron_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||||
@ -707,8 +707,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf19e953" class="outline-3">
|
<div id="outline-container-orga60793b" class="outline-3">
|
||||||
<h3 id="orgf19e953"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orga60793b"><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
|
||||||
@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8506670" class="outline-4">
|
<div id="outline-container-orgf51eaa7" class="outline-4">
|
||||||
<h4 id="org8506670"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
<h4 id="orgf51eaa7"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org70efd8d" class="outline-4">
|
<div id="outline-container-orgbf00a5d" class="outline-4">
|
||||||
<h4 id="org70efd8d"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
<h4 id="orgbf00a5d"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-2">
|
<div class="outline-text-4" id="text-1-2-2">
|
||||||
<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
|
||||||
@ -734,12 +734,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb6f2e3d" class="outline-4">
|
<div id="outline-container-orgbecacee" class="outline-4">
|
||||||
<h4 id="orgb6f2e3d"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
<h4 id="orgbecacee"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfc60707" class="outline-4">
|
<div id="outline-container-orga63933e" class="outline-4">
|
||||||
<h4 id="orgfc60707"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
<h4 id="orga63933e"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-4">
|
<div class="outline-text-4" id="text-1-2-4">
|
||||||
<p>
|
<p>
|
||||||
Returns the current electron coordinates. The pointer is assumed
|
Returns the current electron coordinates. The pointer is assumed
|
||||||
@ -789,8 +789,8 @@ returning the current points.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7eefa06" class="outline-3">
|
<div id="outline-container-org2865e1b" class="outline-3">
|
||||||
<h3 id="org7eefa06"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org2865e1b"><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 electrons in the context, the
|
To set the data relative to the electrons in the context, the
|
||||||
@ -884,8 +884,8 @@ in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6bef793" class="outline-3">
|
<div id="outline-container-org94ad2a4" class="outline-3">
|
||||||
<h3 id="org6bef793"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org94ad2a4"><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>*/
|
||||||
@ -992,8 +992,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org77f43d8" class="outline-2">
|
<div id="outline-container-org4d7cd5c" class="outline-2">
|
||||||
<h2 id="org77f43d8"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org4d7cd5c"><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
|
||||||
@ -1006,12 +1006,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf6efd4" class="outline-3">
|
<div id="outline-container-org2142c2a" class="outline-3">
|
||||||
<h3 id="orgbf6efd4"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org2142c2a"><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-org774b35e" class="outline-4">
|
<div id="outline-container-org621bf48" class="outline-4">
|
||||||
<h4 id="org774b35e"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org621bf48"><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>);
|
||||||
@ -1020,10 +1020,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org394e7cf" class="outline-4">
|
<div id="outline-container-org399585d" class="outline-4">
|
||||||
<h4 id="org394e7cf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org399585d"><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="org13c7b5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8db912a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1128,8 +1128,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9d50ed" class="outline-4">
|
<div id="outline-container-orga396e91" class="outline-4">
|
||||||
<h4 id="orgd9d50ed"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orga396e91"><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>));
|
||||||
@ -1163,8 +1163,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org72ae9d8" class="outline-3">
|
<div id="outline-container-orgb6e5f9d" class="outline-3">
|
||||||
<h3 id="org72ae9d8"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
<h3 id="orgb6e5f9d"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||||
@ -1182,8 +1182,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3380116" class="outline-4">
|
<div id="outline-container-orgf0d3b32" class="outline-4">
|
||||||
<h4 id="org3380116"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgf0d3b32"><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_distance_rescaled</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_rescaled</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</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_rescaled</span>);
|
||||||
@ -1192,10 +1192,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9b214e2" class="outline-4">
|
<div id="outline-container-org0c4f98b" class="outline-4">
|
||||||
<h4 id="org9b214e2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org0c4f98b"><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="org600742d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc9d2f27" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1308,8 +1308,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga05ebe8" class="outline-4">
|
<div id="outline-container-org01fe949" class="outline-4">
|
||||||
<h4 id="orga05ebe8"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org01fe949"><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: #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>));
|
||||||
@ -1343,8 +1343,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7fb20ef" class="outline-3">
|
<div id="outline-container-orgd7339f6" class="outline-3">
|
||||||
<h3 id="org7fb20ef"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
<h3 id="orgd7339f6"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||||
@ -1356,8 +1356,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge9a76e8" class="outline-4">
|
<div id="outline-container-org4e7c197" class="outline-4">
|
||||||
<h4 id="orge9a76e8"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org4e7c197"><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_ee_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||||
@ -1366,10 +1366,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge10836b" class="outline-4">
|
<div id="outline-container-org2616ac7" class="outline-4">
|
||||||
<h4 id="orge10836b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org2616ac7"><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="org0927eac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3aa84cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1482,8 +1482,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5a6d719" class="outline-4">
|
<div id="outline-container-orga8b8edd" class="outline-4">
|
||||||
<h4 id="org5a6d719"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orga8b8edd"><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"><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>));
|
||||||
@ -1518,8 +1518,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org62e65f7" class="outline-3">
|
<div id="outline-container-org4cfc366" class="outline-3">
|
||||||
<h3 id="org62e65f7"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
<h3 id="org4cfc366"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||||
@ -1537,8 +1537,8 @@ distance.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcf0e433" class="outline-4">
|
<div id="outline-container-org28db904" class="outline-4">
|
||||||
<h4 id="orgcf0e433"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org28db904"><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_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_pot</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_pot</span>);
|
||||||
@ -1547,10 +1547,10 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge45fc7e" class="outline-4">
|
<div id="outline-container-org5e157bf" class="outline-4">
|
||||||
<h4 id="orge45fc7e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org5e157bf"><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="org0e7d802" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcf9417a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1666,8 +1666,8 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6f346fe" class="outline-4">
|
<div id="outline-container-orga79f477" class="outline-4">
|
||||||
<h4 id="org6f346fe"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="orga79f477"><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;">ee_pot</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||||
@ -1679,12 +1679,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5eb6849" class="outline-3">
|
<div id="outline-container-orgefd493a" class="outline-3">
|
||||||
<h3 id="org5eb6849"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
<h3 id="orgefd493a"><span class="section-number-3">2.5</span> Electron-nucleus distances</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-org8fdba39" class="outline-4">
|
<div id="outline-container-org819d1cb" class="outline-4">
|
||||||
<h4 id="org8fdba39"><span class="section-number-4">2.5.1</span> Get</h4>
|
<h4 id="org819d1cb"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<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>);
|
||||||
@ -1693,10 +1693,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org34d155f" class="outline-4">
|
<div id="outline-container-org0ad829d" class="outline-4">
|
||||||
<h4 id="org34d155f"><span class="section-number-4">2.5.2</span> Compute</h4>
|
<h4 id="org0ad829d"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-2">
|
<div class="outline-text-4" id="text-2-5-2">
|
||||||
<table id="org1d41610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org43e007b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1821,8 +1821,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcad38d3" class="outline-4">
|
<div id="outline-container-orge01d028" class="outline-4">
|
||||||
<h4 id="orgcad38d3"><span class="section-number-4">2.5.3</span> Test</h4>
|
<h4 id="orge01d028"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-3">
|
<div class="outline-text-4" id="text-2-5-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -1870,8 +1870,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc954821" class="outline-3">
|
<div id="outline-container-orgc320b16" class="outline-3">
|
||||||
<h3 id="orgc954821"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
<h3 id="orgc320b16"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||||
@ -1889,8 +1889,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3f0dd92" class="outline-4">
|
<div id="outline-container-orgf1efcff" class="outline-4">
|
||||||
<h4 id="org3f0dd92"><span class="section-number-4">2.6.1</span> Get</h4>
|
<h4 id="orgf1efcff"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-1">
|
<div class="outline-text-4" id="text-2-6-1">
|
||||||
<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_rescaled</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_rescaled</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</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_rescaled</span>);
|
||||||
@ -1900,10 +1900,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org0a66cdf" class="outline-4">
|
<div id="outline-container-org50305b2" class="outline-4">
|
||||||
<h4 id="org0a66cdf"><span class="section-number-4">2.6.2</span> Compute</h4>
|
<h4 id="org50305b2"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-2">
|
<div class="outline-text-4" id="text-2-6-2">
|
||||||
<table id="org260bbe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org354fe0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2043,8 +2043,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdf6d673" class="outline-4">
|
<div id="outline-container-org4fdae7e" class="outline-4">
|
||||||
<h4 id="orgdf6d673"><span class="section-number-4">2.6.3</span> Test</h4>
|
<h4 id="org4fdae7e"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-6-3">
|
<div class="outline-text-4" id="text-2-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -2092,8 +2092,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7e711e2" class="outline-3">
|
<div id="outline-container-org2183e27" class="outline-3">
|
||||||
<h3 id="org7e711e2"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
<h3 id="org2183e27"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||||
<div class="outline-text-3" id="text-2-7">
|
<div class="outline-text-3" id="text-2-7">
|
||||||
<p>
|
<p>
|
||||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||||
@ -2105,8 +2105,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org816eee0" class="outline-4">
|
<div id="outline-container-org7658177" class="outline-4">
|
||||||
<h4 id="org816eee0"><span class="section-number-4">2.7.1</span> Get</h4>
|
<h4 id="org7658177"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-1">
|
<div class="outline-text-4" id="text-2-7-1">
|
||||||
<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_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||||
@ -2115,10 +2115,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org418fd06" class="outline-4">
|
<div id="outline-container-org7ab220c" class="outline-4">
|
||||||
<h4 id="org418fd06"><span class="section-number-4">2.7.2</span> Compute</h4>
|
<h4 id="org7ab220c"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-2">
|
<div class="outline-text-4" id="text-2-7-2">
|
||||||
<table id="org591cbf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3d27d41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2259,8 +2259,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org859bddf" class="outline-4">
|
<div id="outline-container-org2256b8d" class="outline-4">
|
||||||
<h4 id="org859bddf"><span class="section-number-4">2.7.3</span> Test</h4>
|
<h4 id="org2256b8d"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-7-3">
|
<div class="outline-text-4" id="text-2-7-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -2312,8 +2312,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf17c623" class="outline-3">
|
<div id="outline-container-orgb43b217" class="outline-3">
|
||||||
<h3 id="orgf17c623"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
<h3 id="orgb43b217"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-8">
|
<div class="outline-text-3" id="text-2-8">
|
||||||
<p>
|
<p>
|
||||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||||
@ -2331,8 +2331,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgca8a4dd" class="outline-4">
|
<div id="outline-container-org4368dc3" class="outline-4">
|
||||||
<h4 id="orgca8a4dd"><span class="section-number-4">2.8.1</span> Get</h4>
|
<h4 id="org4368dc3"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-8-1">
|
<div class="outline-text-4" id="text-2-8-1">
|
||||||
<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_pot</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_pot</span>);
|
||||||
@ -2341,10 +2341,10 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfecf83c" class="outline-4">
|
<div id="outline-container-org6bc9a96" class="outline-4">
|
||||||
<h4 id="orgfecf83c"><span class="section-number-4">2.8.2</span> Compute</h4>
|
<h4 id="org6bc9a96"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-8-2">
|
<div class="outline-text-4" id="text-2-8-2">
|
||||||
<table id="orgffc3225" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc975cd8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2478,8 +2478,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd62a736" class="outline-4">
|
<div id="outline-container-orgdd512bf" class="outline-4">
|
||||||
<h4 id="orgd62a736"><span class="section-number-4">2.8.3</span> Test</h4>
|
<h4 id="orgdd512bf"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-8-3">
|
<div class="outline-text-4" id="text-2-8-3">
|
||||||
<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_pot</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||||
@ -2492,14 +2492,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org14460e2" class="outline-3">
|
<div id="outline-container-org45b6f5a" class="outline-3">
|
||||||
<h3 id="org14460e2"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
<h3 id="org45b6f5a"><span class="section-number-3">2.9</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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -311,17 +311,17 @@ 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="#org4324c72">1. Decoding errors</a></li>
|
<li><a href="#org38cf99d">1. Decoding errors</a></li>
|
||||||
<li><a href="#org5458156">2. Data structure in context</a></li>
|
<li><a href="#org811818a">2. Data structure in context</a></li>
|
||||||
<li><a href="#org65726dd">3. Updating errors in the context</a></li>
|
<li><a href="#org9e6a93c">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org312fae6">4. Get the error</a></li>
|
<li><a href="#org70b72c5">4. Get the error</a></li>
|
||||||
<li><a href="#org0ad0561">5. Failing</a></li>
|
<li><a href="#org73e525d">5. Failing</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4324c72" class="outline-2">
|
<div id="outline-container-org38cf99d" class="outline-2">
|
||||||
<h2 id="org4324c72"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org38cf99d"><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
|
||||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5458156" class="outline-2">
|
<div id="outline-container-org811818a" class="outline-2">
|
||||||
<h2 id="org5458156"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="org811818a"><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 with a maximum fixed size to avoid
|
The strings are declared with a maximum fixed size to avoid
|
||||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org65726dd" class="outline-2">
|
<div id="outline-container-org9e6a93c" class="outline-2">
|
||||||
<h2 id="org65726dd"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org9e6a93c"><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>.
|
||||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org312fae6" class="outline-2">
|
<div id="outline-container-org70b72c5" class="outline-2">
|
||||||
<h2 id="org312fae6"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org70b72c5"><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
|
||||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0ad0561" class="outline-2">
|
<div id="outline-container-org73e525d" class="outline-2">
|
||||||
<h2 id="org0ad0561"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org73e525d"><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
|
||||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
|||||||
</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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>Jastrow Factor</title>
|
<title>Jastrow Factor</title>
|
||||||
@ -333,105 +333,105 @@ 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="#orge10e37d">1. Introduction</a></li>
|
<li><a href="#org6ccfe53">1. Introduction</a></li>
|
||||||
<li><a href="#orgc46b04b">2. Context</a>
|
<li><a href="#org624bc39">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org633bd57">2.1. Data structure</a></li>
|
<li><a href="#org2a84932">2.1. Data structure</a></li>
|
||||||
<li><a href="#org2d7d78b">2.2. Access functions</a></li>
|
<li><a href="#orgef7445c">2.2. Access functions</a></li>
|
||||||
<li><a href="#orgda271fd">2.3. Initialization functions</a></li>
|
<li><a href="#org02115fe">2.3. Initialization functions</a></li>
|
||||||
<li><a href="#org6914466">2.4. Test</a></li>
|
<li><a href="#org5c41e99">2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2acbd0f">3. Computation</a>
|
<li><a href="#org6de297c">3. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5fc7cfd">3.1. Asymptotic component for \(J_{ee}\)</a>
|
<li><a href="#orge81b4de">3.1. Asymptotic component for \(J_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org64a99ea">3.1.1. Get</a></li>
|
<li><a href="#orgdedbe1d">3.1.1. Get</a></li>
|
||||||
<li><a href="#org0d66c66">3.1.2. Compute</a></li>
|
<li><a href="#orga0ae2e4">3.1.2. Compute</a></li>
|
||||||
<li><a href="#org3af8574">3.1.3. Test</a></li>
|
<li><a href="#orgc409c95">3.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc8eb00d">3.2. Electron-electron component \(f_{ee}\)</a>
|
<li><a href="#org4d8764f">3.2. Electron-electron component \(f_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org570deeb">3.2.1. Get</a></li>
|
<li><a href="#orgb0090c5">3.2.1. Get</a></li>
|
||||||
<li><a href="#orgf839210">3.2.2. Compute</a></li>
|
<li><a href="#org6443cc7">3.2.2. Compute</a></li>
|
||||||
<li><a href="#org8fe59ec">3.2.3. Test</a></li>
|
<li><a href="#orgfe980c0">3.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6d4313a">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
<li><a href="#org17f4171">3.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org85005b9">3.3.1. Get</a></li>
|
<li><a href="#org0c4316e">3.3.1. Get</a></li>
|
||||||
<li><a href="#orgedf5d0d">3.3.2. Compute</a></li>
|
<li><a href="#org430d0e1">3.3.2. Compute</a></li>
|
||||||
<li><a href="#org662b6e6">3.3.3. Test</a></li>
|
<li><a href="#orgd7daff4">3.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0be23a3">3.4. Electron-nucleus component \(f_{en}\)</a>
|
<li><a href="#org1e1ae57">3.4. Electron-nucleus component \(f_{en}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1dca64c">3.4.1. Get</a></li>
|
<li><a href="#org96ae1f5">3.4.1. Get</a></li>
|
||||||
<li><a href="#org5759ba1">3.4.2. Compute</a></li>
|
<li><a href="#org075f503">3.4.2. Compute</a></li>
|
||||||
<li><a href="#org22f4bf4">3.4.3. Test</a></li>
|
<li><a href="#orge25f231">3.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8494a9a">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
<li><a href="#orgf7e1444">3.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1fe4754">3.5.1. Get</a></li>
|
<li><a href="#org47002ed">3.5.1. Get</a></li>
|
||||||
<li><a href="#orgd44eb6f">3.5.2. Compute</a></li>
|
<li><a href="#orgcb76bb6">3.5.2. Compute</a></li>
|
||||||
<li><a href="#orgf963d22">3.5.3. Test</a></li>
|
<li><a href="#org9141b17">3.5.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5536e70">3.6. Electron-electron rescaled distances for each order</a>
|
<li><a href="#orgede6b23">3.6. Electron-electron rescaled distances for each order</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org45ebe9e">3.6.1. Get</a></li>
|
<li><a href="#org095280f">3.6.1. Get</a></li>
|
||||||
<li><a href="#orged40663">3.6.2. Compute</a></li>
|
<li><a href="#org0bf32dd">3.6.2. Compute</a></li>
|
||||||
<li><a href="#org77f2839">3.6.3. Test</a></li>
|
<li><a href="#org20e7fb8">3.6.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org925f308">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
<li><a href="#orgba52e11">3.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge6ccfe4">3.7.1. Get</a></li>
|
<li><a href="#org000a9b4">3.7.1. Get</a></li>
|
||||||
<li><a href="#org3ceb1ba">3.7.2. Compute</a></li>
|
<li><a href="#orgd213006">3.7.2. Compute</a></li>
|
||||||
<li><a href="#org0a4fc24">3.7.3. Test</a></li>
|
<li><a href="#org4a45ae2">3.7.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org321bc38">3.8. Electron-nucleus rescaled distances for each order</a>
|
<li><a href="#org0b50bd9">3.8. Electron-nucleus rescaled distances for each order</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org68c3424">3.8.1. Get</a></li>
|
<li><a href="#org42fc81d">3.8.1. Get</a></li>
|
||||||
<li><a href="#org1630413">3.8.2. Compute</a></li>
|
<li><a href="#orgad619d3">3.8.2. Compute</a></li>
|
||||||
<li><a href="#org4da5a86">3.8.3. Test</a></li>
|
<li><a href="#org195f050">3.8.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0a67076">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
<li><a href="#orgfeca986">3.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org54b86b3">3.9.1. Get</a></li>
|
<li><a href="#org293ecf1">3.9.1. Get</a></li>
|
||||||
<li><a href="#org98140ad">3.9.2. Compute</a></li>
|
<li><a href="#org6567ad4">3.9.2. Compute</a></li>
|
||||||
<li><a href="#orgf4655d4">3.9.3. Test</a></li>
|
<li><a href="#orgf35155a">3.9.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org37e9e75">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
<li><a href="#org66f260a">3.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf552396">3.10.1. Get</a></li>
|
<li><a href="#org582a416">3.10.1. Get</a></li>
|
||||||
<li><a href="#org3aa5dac">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
<li><a href="#orgca29026">3.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||||
<li><a href="#orgd2f1142">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
<li><a href="#org9688c4b">3.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||||
<li><a href="#org74306bb">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
<li><a href="#orgca18c92">3.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||||
<li><a href="#org0da1f2f">3.10.5. Compute tmp<sub>c</sub></a></li>
|
<li><a href="#orge0b8aba">3.10.5. Compute tmp<sub>c</sub></a></li>
|
||||||
<li><a href="#orge425acb">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
<li><a href="#orgc22f909">3.10.6. Compute dtmp<sub>c</sub></a></li>
|
||||||
<li><a href="#orgef6d634">3.10.7. Test</a></li>
|
<li><a href="#org1378507">3.10.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc72a47c">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
<li><a href="#org52ee5f7">3.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6e1e148">3.11.1. Get</a></li>
|
<li><a href="#org9e11d37">3.11.1. Get</a></li>
|
||||||
<li><a href="#org1fc3b6d">3.11.2. Compute naive</a></li>
|
<li><a href="#org6dba1cc">3.11.2. Compute naive</a></li>
|
||||||
<li><a href="#orgc3e9fd1">3.11.3. Compute</a></li>
|
<li><a href="#org5522cb6">3.11.3. Compute</a></li>
|
||||||
<li><a href="#org74f4e04">3.11.4. Test</a></li>
|
<li><a href="#org1e42591">3.11.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org6cd588c">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
<li><a href="#org08c6382">3.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc54bfcb">3.12.1. Get</a></li>
|
<li><a href="#orge0a661e">3.12.1. Get</a></li>
|
||||||
<li><a href="#orgb0d1fc8">3.12.2. Compute Naive</a></li>
|
<li><a href="#org56abaf7">3.12.2. Compute Naive</a></li>
|
||||||
<li><a href="#org73076b9">3.12.3. Compute</a></li>
|
<li><a href="#orgc8ea539">3.12.3. Compute</a></li>
|
||||||
<li><a href="#org6b0db25">3.12.4. Test</a></li>
|
<li><a href="#org97696a3">3.12.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -440,8 +440,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge10e37d" class="outline-2">
|
<div id="outline-container-org6ccfe53" class="outline-2">
|
||||||
<h2 id="orge10e37d"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org6ccfe53"><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 Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
|
||||||
@ -523,14 +523,14 @@ The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to en
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgc46b04b" class="outline-2">
|
<div id="outline-container-org624bc39" class="outline-2">
|
||||||
<h2 id="orgc46b04b"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="org624bc39"><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">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org8da21ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd7f904c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -855,8 +855,8 @@ computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org633bd57" class="outline-3">
|
<div id="outline-container-org2a84932" class="outline-3">
|
||||||
<h3 id="org633bd57"><span class="section-number-3">2.1</span> Data structure</h3>
|
<h3 id="org2a84932"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<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_jastrow_struct</span>{
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
||||||
@ -943,8 +943,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d7d78b" class="outline-3">
|
<div id="outline-container-orgef7445c" class="outline-3">
|
||||||
<h3 id="org2d7d78b"><span class="section-number-3">2.2</span> Access functions</h3>
|
<h3 id="orgef7445c"><span class="section-number-3">2.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
Along with these core functions, calculation of the jastrow factor
|
Along with these core functions, calculation of the jastrow factor
|
||||||
@ -964,8 +964,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda271fd" class="outline-3">
|
<div id="outline-container-org02115fe" class="outline-3">
|
||||||
<h3 id="orgda271fd"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
<h3 id="org02115fe"><span class="section-number-3">2.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||||
@ -990,8 +990,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6914466" class="outline-3">
|
<div id="outline-container-org5c41e99" class="outline-3">
|
||||||
<h3 id="org6914466"><span class="section-number-3">2.4</span> Test</h3>
|
<h3 id="org5c41e99"><span class="section-number-3">2.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<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>*/
|
||||||
@ -1167,8 +1167,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2acbd0f" class="outline-2">
|
<div id="outline-container-org6de297c" class="outline-2">
|
||||||
<h2 id="org2acbd0f"><span class="section-number-2">3</span> Computation</h2>
|
<h2 id="org6de297c"><span class="section-number-2">3</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<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
|
||||||
@ -1181,8 +1181,8 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5fc7cfd" class="outline-3">
|
<div id="outline-container-orge81b4de" class="outline-3">
|
||||||
<h3 id="org5fc7cfd"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
<h3 id="orge81b4de"><span class="section-number-3">3.1</span> Asymptotic component for \(J_{ee}\)</h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||||
@ -1197,8 +1197,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org64a99ea" class="outline-4">
|
<div id="outline-container-orgdedbe1d" class="outline-4">
|
||||||
<h4 id="org64a99ea"><span class="section-number-4">3.1.1</span> Get</h4>
|
<h4 id="orgdedbe1d"><span class="section-number-4">3.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<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>
|
||||||
@ -1210,10 +1210,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0d66c66" class="outline-4">
|
<div id="outline-container-orga0ae2e4" class="outline-4">
|
||||||
<h4 id="org0d66c66"><span class="section-number-4">3.1.2</span> Compute</h4>
|
<h4 id="orga0ae2e4"><span class="section-number-4">3.1.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<table id="org5b36c73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf81dd47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1363,8 +1363,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3af8574" class="outline-4">
|
<div id="outline-container-orgc409c95" class="outline-4">
|
||||||
<h4 id="org3af8574"><span class="section-number-4">3.1.3</span> Test</h4>
|
<h4 id="orgc409c95"><span class="section-number-4">3.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #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>));
|
||||||
@ -1415,8 +1415,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc8eb00d" class="outline-3">
|
<div id="outline-container-org4d8764f" class="outline-3">
|
||||||
<h3 id="orgc8eb00d"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
<h3 id="org4d8764f"><span class="section-number-3">3.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||||
<div class="outline-text-3" id="text-3-2">
|
<div class="outline-text-3" id="text-3-2">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||||
@ -1431,8 +1431,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org570deeb" class="outline-4">
|
<div id="outline-container-orgb0090c5" class="outline-4">
|
||||||
<h4 id="org570deeb"><span class="section-number-4">3.2.1</span> Get</h4>
|
<h4 id="orgb0090c5"><span class="section-number-4">3.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-1">
|
<div class="outline-text-4" id="text-3-2-1">
|
||||||
<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>
|
||||||
@ -1444,10 +1444,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf839210" class="outline-4">
|
<div id="outline-container-org6443cc7" class="outline-4">
|
||||||
<h4 id="orgf839210"><span class="section-number-4">3.2.2</span> Compute</h4>
|
<h4 id="org6443cc7"><span class="section-number-4">3.2.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-2">
|
<div class="outline-text-4" id="text-3-2-2">
|
||||||
<table id="orgf313f81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9bd2a75" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1622,8 +1622,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org8fe59ec" class="outline-4">
|
<div id="outline-container-orgfe980c0" class="outline-4">
|
||||||
<h4 id="org8fe59ec"><span class="section-number-4">3.2.3</span> Test</h4>
|
<h4 id="orgfe980c0"><span class="section-number-4">3.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-2-3">
|
<div class="outline-text-4" id="text-3-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -1641,8 +1641,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6d4313a" class="outline-3">
|
<div id="outline-container-org17f4171" class="outline-3">
|
||||||
<h3 id="org6d4313a"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
<h3 id="org17f4171"><span class="section-number-3">3.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||||
<div class="outline-text-3" id="text-3-3">
|
<div class="outline-text-3" id="text-3-3">
|
||||||
<p>
|
<p>
|
||||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||||
@ -1657,8 +1657,8 @@ TODO: Add equation
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org85005b9" class="outline-4">
|
<div id="outline-container-org0c4316e" class="outline-4">
|
||||||
<h4 id="org85005b9"><span class="section-number-4">3.3.1</span> Get</h4>
|
<h4 id="org0c4316e"><span class="section-number-4">3.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-1">
|
<div class="outline-text-4" id="text-3-3-1">
|
||||||
<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>
|
||||||
@ -1670,10 +1670,10 @@ TODO: Add equation
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgedf5d0d" class="outline-4">
|
<div id="outline-container-org430d0e1" class="outline-4">
|
||||||
<h4 id="orgedf5d0d"><span class="section-number-4">3.3.2</span> Compute</h4>
|
<h4 id="org430d0e1"><span class="section-number-4">3.3.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-2">
|
<div class="outline-text-4" id="text-3-3-2">
|
||||||
<table id="org71ef9a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9492118" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1889,8 +1889,8 @@ TODO: Add equation
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org662b6e6" class="outline-4">
|
<div id="outline-container-orgd7daff4" class="outline-4">
|
||||||
<h4 id="org662b6e6"><span class="section-number-4">3.3.3</span> Test</h4>
|
<h4 id="orgd7daff4"><span class="section-number-4">3.3.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-3-3">
|
<div class="outline-text-4" id="text-3-3-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -1912,8 +1912,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0be23a3" class="outline-3">
|
<div id="outline-container-org1e1ae57" class="outline-3">
|
||||||
<h3 id="org0be23a3"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
<h3 id="org1e1ae57"><span class="section-number-3">3.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||||
<div class="outline-text-3" id="text-3-4">
|
<div class="outline-text-3" id="text-3-4">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||||
@ -1928,8 +1928,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org1dca64c" class="outline-4">
|
<div id="outline-container-org96ae1f5" class="outline-4">
|
||||||
<h4 id="org1dca64c"><span class="section-number-4">3.4.1</span> Get</h4>
|
<h4 id="org96ae1f5"><span class="section-number-4">3.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-4-1">
|
<div class="outline-text-4" id="text-3-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1941,10 +1941,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5759ba1" class="outline-4">
|
<div id="outline-container-org075f503" class="outline-4">
|
||||||
<h4 id="org5759ba1"><span class="section-number-4">3.4.2</span> Compute</h4>
|
<h4 id="org075f503"><span class="section-number-4">3.4.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-4-2">
|
<div class="outline-text-4" id="text-3-4-2">
|
||||||
<table id="org272a912" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf571989" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2126,8 +2126,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org22f4bf4" class="outline-4">
|
<div id="outline-container-orge25f231" class="outline-4">
|
||||||
<h4 id="org22f4bf4"><span class="section-number-4">3.4.3</span> Test</h4>
|
<h4 id="orge25f231"><span class="section-number-4">3.4.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-4-3">
|
<div class="outline-text-4" id="text-3-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -2145,8 +2145,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8494a9a" class="outline-3">
|
<div id="outline-container-orgf7e1444" class="outline-3">
|
||||||
<h3 id="org8494a9a"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
<h3 id="orgf7e1444"><span class="section-number-3">3.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||||
<div class="outline-text-3" id="text-3-5">
|
<div class="outline-text-3" id="text-3-5">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||||
@ -2159,8 +2159,8 @@ TODO: write equations.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1fe4754" class="outline-4">
|
<div id="outline-container-org47002ed" class="outline-4">
|
||||||
<h4 id="org1fe4754"><span class="section-number-4">3.5.1</span> Get</h4>
|
<h4 id="org47002ed"><span class="section-number-4">3.5.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-1">
|
<div class="outline-text-4" id="text-3-5-1">
|
||||||
<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>
|
||||||
@ -2172,10 +2172,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd44eb6f" class="outline-4">
|
<div id="outline-container-orgcb76bb6" class="outline-4">
|
||||||
<h4 id="orgd44eb6f"><span class="section-number-4">3.5.2</span> Compute</h4>
|
<h4 id="orgcb76bb6"><span class="section-number-4">3.5.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-2">
|
<div class="outline-text-4" id="text-3-5-2">
|
||||||
<table id="org15c0837" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6fe6a73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2396,8 +2396,8 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgf963d22" class="outline-4">
|
<div id="outline-container-org9141b17" class="outline-4">
|
||||||
<h4 id="orgf963d22"><span class="section-number-4">3.5.3</span> Test</h4>
|
<h4 id="org9141b17"><span class="section-number-4">3.5.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-5-3">
|
<div class="outline-text-4" id="text-3-5-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -2419,8 +2419,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5536e70" class="outline-3">
|
<div id="outline-container-orgede6b23" class="outline-3">
|
||||||
<h3 id="org5536e70"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
<h3 id="orgede6b23"><span class="section-number-3">3.6</span> Electron-electron rescaled distances for each order</h3>
|
||||||
<div class="outline-text-3" id="text-3-6">
|
<div class="outline-text-3" id="text-3-6">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||||
@ -2438,8 +2438,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org45ebe9e" class="outline-4">
|
<div id="outline-container-org095280f" class="outline-4">
|
||||||
<h4 id="org45ebe9e"><span class="section-number-4">3.6.1</span> Get</h4>
|
<h4 id="org095280f"><span class="section-number-4">3.6.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-1">
|
<div class="outline-text-4" id="text-3-6-1">
|
||||||
<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>
|
||||||
@ -2451,10 +2451,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orged40663" class="outline-4">
|
<div id="outline-container-org0bf32dd" class="outline-4">
|
||||||
<h4 id="orged40663"><span class="section-number-4">3.6.2</span> Compute</h4>
|
<h4 id="org0bf32dd"><span class="section-number-4">3.6.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-2">
|
<div class="outline-text-4" id="text-3-6-2">
|
||||||
<table id="org9f9900f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org23d14b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2628,8 +2628,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org77f2839" class="outline-4">
|
<div id="outline-container-org20e7fb8" class="outline-4">
|
||||||
<h4 id="org77f2839"><span class="section-number-4">3.6.3</span> Test</h4>
|
<h4 id="org20e7fb8"><span class="section-number-4">3.6.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-6-3">
|
<div class="outline-text-4" id="text-3-6-3">
|
||||||
<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>));
|
||||||
@ -2652,8 +2652,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org925f308" class="outline-3">
|
<div id="outline-container-orgba52e11" class="outline-3">
|
||||||
<h3 id="org925f308"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
<h3 id="orgba52e11"><span class="section-number-3">3.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||||
<div class="outline-text-3" id="text-3-7">
|
<div class="outline-text-3" id="text-3-7">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||||
@ -2668,8 +2668,8 @@ TODO: write formulae
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orge6ccfe4" class="outline-4">
|
<div id="outline-container-org000a9b4" class="outline-4">
|
||||||
<h4 id="orge6ccfe4"><span class="section-number-4">3.7.1</span> Get</h4>
|
<h4 id="org000a9b4"><span class="section-number-4">3.7.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-7-1">
|
<div class="outline-text-4" id="text-3-7-1">
|
||||||
<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>
|
||||||
@ -2681,10 +2681,10 @@ TODO: write formulae
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3ceb1ba" class="outline-4">
|
<div id="outline-container-orgd213006" class="outline-4">
|
||||||
<h4 id="org3ceb1ba"><span class="section-number-4">3.7.2</span> Compute</h4>
|
<h4 id="orgd213006"><span class="section-number-4">3.7.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-7-2">
|
<div class="outline-text-4" id="text-3-7-2">
|
||||||
<table id="orgc92212b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org444c0fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2876,8 +2876,8 @@ TODO: write formulae
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org0a4fc24" class="outline-4">
|
<div id="outline-container-org4a45ae2" class="outline-4">
|
||||||
<h4 id="org0a4fc24"><span class="section-number-4">3.7.3</span> Test</h4>
|
<h4 id="org4a45ae2"><span class="section-number-4">3.7.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-7-3">
|
<div class="outline-text-4" id="text-3-7-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||||
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org321bc38" class="outline-3">
|
<div id="outline-container-org0b50bd9" class="outline-3">
|
||||||
<h3 id="org321bc38"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
<h3 id="org0b50bd9"><span class="section-number-3">3.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||||
<div class="outline-text-3" id="text-3-8">
|
<div class="outline-text-3" id="text-3-8">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||||
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68c3424" class="outline-4">
|
<div id="outline-container-org42fc81d" class="outline-4">
|
||||||
<h4 id="org68c3424"><span class="section-number-4">3.8.1</span> Get</h4>
|
<h4 id="org42fc81d"><span class="section-number-4">3.8.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-8-1">
|
<div class="outline-text-4" id="text-3-8-1">
|
||||||
<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>
|
||||||
@ -2931,10 +2931,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1630413" class="outline-4">
|
<div id="outline-container-orgad619d3" class="outline-4">
|
||||||
<h4 id="org1630413"><span class="section-number-4">3.8.2</span> Compute</h4>
|
<h4 id="orgad619d3"><span class="section-number-4">3.8.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-8-2">
|
<div class="outline-text-4" id="text-3-8-2">
|
||||||
<table id="org250334e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org46bee56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3098,8 +3098,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4da5a86" class="outline-4">
|
<div id="outline-container-org195f050" class="outline-4">
|
||||||
<h4 id="org4da5a86"><span class="section-number-4">3.8.3</span> Test</h4>
|
<h4 id="org195f050"><span class="section-number-4">3.8.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-8-3">
|
<div class="outline-text-4" id="text-3-8-3">
|
||||||
<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>));
|
||||||
@ -3122,8 +3122,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a67076" class="outline-3">
|
<div id="outline-container-orgfeca986" class="outline-3">
|
||||||
<h3 id="org0a67076"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
<h3 id="orgfeca986"><span class="section-number-3">3.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||||
<div class="outline-text-3" id="text-3-9">
|
<div class="outline-text-3" id="text-3-9">
|
||||||
<p>
|
<p>
|
||||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||||
@ -3132,8 +3132,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org54b86b3" class="outline-4">
|
<div id="outline-container-org293ecf1" class="outline-4">
|
||||||
<h4 id="org54b86b3"><span class="section-number-4">3.9.1</span> Get</h4>
|
<h4 id="org293ecf1"><span class="section-number-4">3.9.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-9-1">
|
<div class="outline-text-4" id="text-3-9-1">
|
||||||
<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>
|
||||||
@ -3145,10 +3145,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org98140ad" class="outline-4">
|
<div id="outline-container-org6567ad4" class="outline-4">
|
||||||
<h4 id="org98140ad"><span class="section-number-4">3.9.2</span> Compute</h4>
|
<h4 id="org6567ad4"><span class="section-number-4">3.9.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-9-2">
|
<div class="outline-text-4" id="text-3-9-2">
|
||||||
<table id="org5186a5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3f45854" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3363,8 +3363,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf4655d4" class="outline-4">
|
<div id="outline-container-orgf35155a" class="outline-4">
|
||||||
<h4 id="orgf4655d4"><span class="section-number-4">3.9.3</span> Test</h4>
|
<h4 id="orgf35155a"><span class="section-number-4">3.9.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-9-3">
|
<div class="outline-text-4" id="text-3-9-3">
|
||||||
<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>));
|
||||||
@ -3387,8 +3387,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37e9e75" class="outline-3">
|
<div id="outline-container-org66f260a" class="outline-3">
|
||||||
<h3 id="org37e9e75"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
<h3 id="org66f260a"><span class="section-number-3">3.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||||
<div class="outline-text-3" id="text-3-10">
|
<div class="outline-text-3" id="text-3-10">
|
||||||
<p>
|
<p>
|
||||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||||
@ -3397,8 +3397,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf552396" class="outline-4">
|
<div id="outline-container-org582a416" class="outline-4">
|
||||||
<h4 id="orgf552396"><span class="section-number-4">3.10.1</span> Get</h4>
|
<h4 id="org582a416"><span class="section-number-4">3.10.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-10-1">
|
<div class="outline-text-4" id="text-3-10-1">
|
||||||
<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_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||||
@ -3411,10 +3411,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3aa5dac" class="outline-4">
|
<div id="outline-container-orgca29026" class="outline-4">
|
||||||
<h4 id="org3aa5dac"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
<h4 id="orgca29026"><span class="section-number-4">3.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||||
<div class="outline-text-4" id="text-3-10-2">
|
<div class="outline-text-4" id="text-3-10-2">
|
||||||
<table id="org29d9f18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org718ca24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3512,10 +3512,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgd2f1142" class="outline-4">
|
<div id="outline-container-org9688c4b" class="outline-4">
|
||||||
<h4 id="orgd2f1142"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
<h4 id="org9688c4b"><span class="section-number-4">3.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||||
<div class="outline-text-4" id="text-3-10-3">
|
<div class="outline-text-4" id="text-3-10-3">
|
||||||
<table id="org4f6aa48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgfcdb269" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3649,10 +3649,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org74306bb" class="outline-4">
|
<div id="outline-container-orgca18c92" class="outline-4">
|
||||||
<h4 id="org74306bb"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
<h4 id="orgca18c92"><span class="section-number-4">3.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||||
<div class="outline-text-4" id="text-3-10-4">
|
<div class="outline-text-4" id="text-3-10-4">
|
||||||
<table id="org2f2927b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga7b87aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3770,10 +3770,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org0da1f2f" class="outline-4">
|
<div id="outline-container-orge0b8aba" class="outline-4">
|
||||||
<h4 id="org0da1f2f"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
<h4 id="orge0b8aba"><span class="section-number-4">3.10.5</span> Compute tmp<sub>c</sub></h4>
|
||||||
<div class="outline-text-4" id="text-3-10-5">
|
<div class="outline-text-4" id="text-3-10-5">
|
||||||
<table id="orgb38d0a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd8b0ebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3936,10 +3936,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orge425acb" class="outline-4">
|
<div id="outline-container-orgc22f909" class="outline-4">
|
||||||
<h4 id="orge425acb"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
<h4 id="orgc22f909"><span class="section-number-4">3.10.6</span> Compute dtmp<sub>c</sub></h4>
|
||||||
<div class="outline-text-4" id="text-3-10-6">
|
<div class="outline-text-4" id="text-3-10-6">
|
||||||
<table id="org01303ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3f38e7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4102,8 +4102,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgef6d634" class="outline-4">
|
<div id="outline-container-org1378507" class="outline-4">
|
||||||
<h4 id="orgef6d634"><span class="section-number-4">3.10.7</span> Test</h4>
|
<h4 id="org1378507"><span class="section-number-4">3.10.7</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-10-7">
|
<div class="outline-text-4" id="text-3-10-7">
|
||||||
<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_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>));
|
||||||
@ -4123,8 +4123,8 @@ rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc72a47c" class="outline-3">
|
<div id="outline-container-org52ee5f7" class="outline-3">
|
||||||
<h3 id="orgc72a47c"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
<h3 id="org52ee5f7"><span class="section-number-3">3.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||||
<div class="outline-text-3" id="text-3-11">
|
<div class="outline-text-3" id="text-3-11">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||||
@ -4136,8 +4136,8 @@ TODO: write equations.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6e1e148" class="outline-4">
|
<div id="outline-container-org9e11d37" class="outline-4">
|
||||||
<h4 id="org6e1e148"><span class="section-number-4">3.11.1</span> Get</h4>
|
<h4 id="org9e11d37"><span class="section-number-4">3.11.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-11-1">
|
<div class="outline-text-4" id="text-3-11-1">
|
||||||
<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>
|
||||||
@ -4149,10 +4149,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1fc3b6d" class="outline-4">
|
<div id="outline-container-org6dba1cc" class="outline-4">
|
||||||
<h4 id="org1fc3b6d"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
<h4 id="org6dba1cc"><span class="section-number-4">3.11.2</span> Compute naive</h4>
|
||||||
<div class="outline-text-4" id="text-3-11-2">
|
<div class="outline-text-4" id="text-3-11-2">
|
||||||
<table id="orga66d1d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6ace574" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4348,10 +4348,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc3e9fd1" class="outline-4">
|
<div id="outline-container-org5522cb6" class="outline-4">
|
||||||
<h4 id="orgc3e9fd1"><span class="section-number-4">3.11.3</span> Compute</h4>
|
<h4 id="org5522cb6"><span class="section-number-4">3.11.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-11-3">
|
<div class="outline-text-4" id="text-3-11-3">
|
||||||
<table id="org09b8d19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge0f74b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4540,8 +4540,8 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org74f4e04" class="outline-4">
|
<div id="outline-container-org1e42591" class="outline-4">
|
||||||
<h4 id="org74f4e04"><span class="section-number-4">3.11.4</span> Test</h4>
|
<h4 id="org1e42591"><span class="section-number-4">3.11.4</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-11-4">
|
<div class="outline-text-4" id="text-3-11-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -4557,8 +4557,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6cd588c" class="outline-3">
|
<div id="outline-container-org08c6382" class="outline-3">
|
||||||
<h3 id="org6cd588c"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
<h3 id="org08c6382"><span class="section-number-3">3.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||||
<div class="outline-text-3" id="text-3-12">
|
<div class="outline-text-3" id="text-3-12">
|
||||||
<p>
|
<p>
|
||||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||||
@ -4570,8 +4570,8 @@ TODO: write equations.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc54bfcb" class="outline-4">
|
<div id="outline-container-orge0a661e" class="outline-4">
|
||||||
<h4 id="orgc54bfcb"><span class="section-number-4">3.12.1</span> Get</h4>
|
<h4 id="orge0a661e"><span class="section-number-4">3.12.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-3-12-1">
|
<div class="outline-text-4" id="text-3-12-1">
|
||||||
<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>
|
||||||
@ -4583,10 +4583,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb0d1fc8" class="outline-4">
|
<div id="outline-container-org56abaf7" class="outline-4">
|
||||||
<h4 id="orgb0d1fc8"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
<h4 id="org56abaf7"><span class="section-number-4">3.12.2</span> Compute Naive</h4>
|
||||||
<div class="outline-text-4" id="text-3-12-2">
|
<div class="outline-text-4" id="text-3-12-2">
|
||||||
<table id="org71bc4f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3080610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4819,10 +4819,10 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org73076b9" class="outline-4">
|
<div id="outline-container-orgc8ea539" class="outline-4">
|
||||||
<h4 id="org73076b9"><span class="section-number-4">3.12.3</span> Compute</h4>
|
<h4 id="orgc8ea539"><span class="section-number-4">3.12.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-3-12-3">
|
<div class="outline-text-4" id="text-3-12-3">
|
||||||
<table id="orgbaacdd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3ad997d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -5048,8 +5048,8 @@ TODO: write equations.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org6b0db25" class="outline-4">
|
<div id="outline-container-org97696a3" class="outline-4">
|
||||||
<h4 id="org6b0db25"><span class="section-number-4">3.12.4</span> Test</h4>
|
<h4 id="org97696a3"><span class="section-number-4">3.12.4</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-3-12-4">
|
<div class="outline-text-4" id="text-3-12-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||||
@ -5068,7 +5068,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
|||||||
</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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -333,43 +333,43 @@ 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="#orgd2c7ade">1. Context</a>
|
<li><a href="#orgc160b5d">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgda58e78">1.1. Data structure</a></li>
|
<li><a href="#org3310325">1.1. Data structure</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb8d66c5">2. Computation</a>
|
<li><a href="#org5bad07f">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga1bfc2f">2.1. Kinetic energy</a>
|
<li><a href="#orgd3978c6">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org36f1baf">2.1.1. Get</a></li>
|
<li><a href="#orgd540851">2.1.1. Get</a></li>
|
||||||
<li><a href="#org4d3ee5c">2.1.2. Provide</a></li>
|
<li><a href="#org297b5ef">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org4cce41f">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#orgc33d1c3">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#org26e0a10">2.1.4. Test</a></li>
|
<li><a href="#org5513796">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org08d9988">2.2. Potential energy</a>
|
<li><a href="#orgc730127">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org123e389">2.2.1. Get</a></li>
|
<li><a href="#org2b14816">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgb29e726">2.2.2. Provide</a></li>
|
<li><a href="#org935d6f5">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org2e12c54">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org968bdde">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#orgac6ee91">2.2.4. Test</a></li>
|
<li><a href="#org77e9e56">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org85c3447">2.3. Local energy</a>
|
<li><a href="#orgc861670">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3117dd5">2.3.1. Get</a></li>
|
<li><a href="#orgeca05d3">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgee4c947">2.3.2. Provide</a></li>
|
<li><a href="#orgae2efe5">2.3.2. Provide</a></li>
|
||||||
<li><a href="#orgcfc73da">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org0269036">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#orgdbe8de1">2.3.4. Test</a></li>
|
<li><a href="#orge105f4b">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgde3f7b0">2.4. Drift vector</a>
|
<li><a href="#org1d3036e">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga9e66b4">2.4.1. Get</a></li>
|
<li><a href="#org1790384">2.4.1. Get</a></li>
|
||||||
<li><a href="#org07303a9">2.4.2. Provide</a></li>
|
<li><a href="#orgb392edf">2.4.2. Provide</a></li>
|
||||||
<li><a href="#org477c13f">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org2cb6cc1">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#org29d561b">2.4.4. Test</a></li>
|
<li><a href="#org2be46f9">2.4.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd2c7ade" class="outline-2">
|
<div id="outline-container-orgc160b5d" class="outline-2">
|
||||||
<h2 id="orgd2c7ade"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgc160b5d"><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:
|
||||||
@ -452,8 +452,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgda58e78" class="outline-3">
|
<div id="outline-container-org3310325" class="outline-3">
|
||||||
<h3 id="orgda58e78"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org3310325"><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> {
|
||||||
@ -488,12 +488,12 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb8d66c5" class="outline-2">
|
<div id="outline-container-org5bad07f" class="outline-2">
|
||||||
<h2 id="orgb8d66c5"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org5bad07f"><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-orga1bfc2f" class="outline-3">
|
<div id="outline-container-orgd3978c6" class="outline-3">
|
||||||
<h3 id="orga1bfc2f"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="orgd3978c6"><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:
|
||||||
@ -517,8 +517,8 @@ case is given as follows:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org36f1baf" class="outline-4">
|
<div id="outline-container-orgd540851" class="outline-4">
|
||||||
<h4 id="org36f1baf"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgd540851"><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>);
|
||||||
@ -527,14 +527,14 @@ case is given as follows:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4d3ee5c" class="outline-4">
|
<div id="outline-container-org297b5ef" class="outline-4">
|
||||||
<h4 id="org4d3ee5c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org297b5ef"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4cce41f" class="outline-4">
|
<div id="outline-container-orgc33d1c3" class="outline-4">
|
||||||
<h4 id="org4cce41f"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="orgc33d1c3"><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="orgce152db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgdb2f7bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -763,12 +763,12 @@ case is given as follows:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org26e0a10" class="outline-4">
|
<div id="outline-container-org5513796" class="outline-4">
|
||||||
<h4 id="org26e0a10"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="org5513796"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org08d9988" class="outline-3">
|
<div id="outline-container-orgc730127" class="outline-3">
|
||||||
<h3 id="org08d9988"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="orgc730127"><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
|
||||||
@ -804,8 +804,8 @@ contributions.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org123e389" class="outline-4">
|
<div id="outline-container-org2b14816" class="outline-4">
|
||||||
<h4 id="org123e389"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org2b14816"><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>);
|
||||||
@ -814,14 +814,14 @@ contributions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb29e726" class="outline-4">
|
<div id="outline-container-org935d6f5" class="outline-4">
|
||||||
<h4 id="orgb29e726"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org935d6f5"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e12c54" class="outline-4">
|
<div id="outline-container-org968bdde" class="outline-4">
|
||||||
<h4 id="org2e12c54"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org968bdde"><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="orgfd8b395" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc008bb3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -949,12 +949,12 @@ contributions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac6ee91" class="outline-4">
|
<div id="outline-container-org77e9e56" class="outline-4">
|
||||||
<h4 id="orgac6ee91"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="org77e9e56"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org85c3447" class="outline-3">
|
<div id="outline-container-orgc861670" class="outline-3">
|
||||||
<h3 id="org85c3447"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="orgc861670"><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.
|
||||||
@ -968,8 +968,8 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3117dd5" class="outline-4">
|
<div id="outline-container-orgeca05d3" class="outline-4">
|
||||||
<h4 id="org3117dd5"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgeca05d3"><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>);
|
<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>);
|
||||||
@ -978,14 +978,14 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgee4c947" class="outline-4">
|
<div id="outline-container-orgae2efe5" class="outline-4">
|
||||||
<h4 id="orgee4c947"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="orgae2efe5"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcfc73da" class="outline-4">
|
<div id="outline-container-org0269036" class="outline-4">
|
||||||
<h4 id="orgcfc73da"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org0269036"><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="orgd639468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0e4c321" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1081,12 +1081,12 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdbe8de1" class="outline-4">
|
<div id="outline-container-orge105f4b" class="outline-4">
|
||||||
<h4 id="orgdbe8de1"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="orge105f4b"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgde3f7b0" class="outline-3">
|
<div id="outline-container-org1d3036e" class="outline-3">
|
||||||
<h3 id="orgde3f7b0"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="org1d3036e"><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
|
||||||
@ -1100,8 +1100,8 @@ with the determinant of the wavefunction.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga9e66b4" class="outline-4">
|
<div id="outline-container-org1790384" class="outline-4">
|
||||||
<h4 id="orga9e66b4"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org1790384"><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>);
|
||||||
@ -1110,14 +1110,14 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org07303a9" class="outline-4">
|
<div id="outline-container-orgb392edf" class="outline-4">
|
||||||
<h4 id="org07303a9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="orgb392edf"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org477c13f" class="outline-4">
|
<div id="outline-container-org2cb6cc1" class="outline-4">
|
||||||
<h4 id="org477c13f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org2cb6cc1"><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="orgf91b401" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge7c15d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1338,15 +1338,15 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org29d561b" class="outline-4">
|
<div id="outline-container-org2be46f9" class="outline-4">
|
||||||
<h4 id="org29d561b"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="org2be46f9"><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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:22 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -311,15 +311,15 @@ 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="#orgcb82e5a">1. Memory data structure for the context</a></li>
|
<li><a href="#orgc9fdbd8">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org9e6eb6a">2. Passing info to allocation routines</a></li>
|
<li><a href="#orgf5f4a67">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org3f3dcd6">3. Allocation/deallocation functions</a></li>
|
<li><a href="#org3788d30">3. Allocation/deallocation functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcb82e5a" class="outline-2">
|
<div id="outline-container-orgc9fdbd8" class="outline-2">
|
||||||
<h2 id="orgcb82e5a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="orgc9fdbd8"><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
|
||||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e6eb6a" class="outline-2">
|
<div id="outline-container-orgf5f4a67" class="outline-2">
|
||||||
<h2 id="org9e6eb6a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="orgf5f4a67"><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
|
||||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3f3dcd6" class="outline-2">
|
<div id="outline-container-org3788d30" class="outline-2">
|
||||||
<h2 id="org3f3dcd6"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="org3788d30"><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
|
||||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
|||||||
</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: 2022-02-15 Tue 23:22</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
<!-- 2022-02-15 Tue 23:22 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -311,21 +311,21 @@ 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="#org3dc0eae">1. Context</a>
|
<li><a href="#orge33deb6">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga4f491d">1.1. Data structure</a></li>
|
<li><a href="#org4c9d9bc">1.1. Data structure</a></li>
|
||||||
<li><a href="#org1ac0e94">1.2. Access functions</a></li>
|
<li><a href="#org059a79a">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgcde6d0f">1.3. Initialization functions</a></li>
|
<li><a href="#org7916903">1.3. Initialization functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3683442">2. Computation</a>
|
<li><a href="#org36f1fb7">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbb62056">2.1. Computation of MOs</a>
|
<li><a href="#org2396bdc">2.1. Computation of MOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf531588">2.1.1. Get</a></li>
|
<li><a href="#orgc105b9d">2.1.1. Get</a></li>
|
||||||
<li><a href="#org358f2db">2.1.2. Provide</a></li>
|
<li><a href="#org7272573">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org9204fce">2.1.3. Compute</a></li>
|
<li><a href="#org4ac7795">2.1.3. Compute</a></li>
|
||||||
<li><a href="#org7191138">2.1.4. Test</a></li>
|
<li><a href="#orga7331d3">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3dc0eae" class="outline-2">
|
<div id="outline-container-orge33deb6" class="outline-2">
|
||||||
<h2 id="org3dc0eae"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orge33deb6"><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:
|
||||||
@ -397,8 +397,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga4f491d" class="outline-3">
|
<div id="outline-container-org4c9d9bc" class="outline-3">
|
||||||
<h3 id="orga4f491d"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org4c9d9bc"><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> {
|
||||||
@ -447,8 +447,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1ac0e94" class="outline-3">
|
<div id="outline-container-org059a79a" class="outline-3">
|
||||||
<h3 id="org1ac0e94"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org059a79a"><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 AOs have been provided, the following
|
When all the data for the AOs have been provided, the following
|
||||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcde6d0f" class="outline-3">
|
<div id="outline-container-org7916903" class="outline-3">
|
||||||
<h3 id="orgcde6d0f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org7916903"><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
|
||||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3683442" class="outline-2">
|
<div id="outline-container-org36f1fb7" class="outline-2">
|
||||||
<h2 id="org3683442"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org36f1fb7"><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-orgbb62056" class="outline-3">
|
<div id="outline-container-org2396bdc" class="outline-3">
|
||||||
<h3 id="orgbb62056"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
<h3 id="org2396bdc"><span class="section-number-3">2.1</span> Computation of MOs</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-orgf531588" class="outline-4">
|
<div id="outline-container-orgc105b9d" class="outline-4">
|
||||||
<h4 id="orgf531588"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgc105b9d"><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_mo_basis_vgl</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;">mo_vgl</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_mo_basis_vgl</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;">mo_vgl</span>);
|
||||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org358f2db" class="outline-4">
|
<div id="outline-container-org7272573" class="outline-4">
|
||||||
<h4 id="org358f2db"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org7272573"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9204fce" class="outline-4">
|
<div id="outline-container-org4ac7795" class="outline-4">
|
||||||
<h4 id="org9204fce"><span class="section-number-4">2.1.3</span> Compute</h4>
|
<h4 id="org4ac7795"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<table id="org6b9cb7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org50aa090" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -628,15 +628,15 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org7191138" class="outline-4">
|
<div id="outline-container-orga7331d3" class="outline-4">
|
||||||
<h4 id="org7191138"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="orga7331d3"><span class="section-number-4">2.1.4</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: 2022-02-15 Tue 23:22</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -333,35 +333,35 @@ 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="#orgcc79924">1. Context</a>
|
<li><a href="#orgafac5b2">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org278f94f">1.1. Data structure</a></li>
|
<li><a href="#orgc96cf62">1.1. Data structure</a></li>
|
||||||
<li><a href="#org3b9bade">1.2. Access functions</a></li>
|
<li><a href="#org4783a31">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgd0622eb">1.3. Initialization functions</a></li>
|
<li><a href="#org17e5b05">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgd123527">1.4. Test</a></li>
|
<li><a href="#org2925cf6">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf014181">2. Computation</a>
|
<li><a href="#org2d163be">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6d180e0">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org5f6760f">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8fb2368">2.1.1. Get</a></li>
|
<li><a href="#org21554a8">2.1.1. Get</a></li>
|
||||||
<li><a href="#org05d3909">2.1.2. Compute</a></li>
|
<li><a href="#org14412f3">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgb6c940e">2.1.3. Test</a></li>
|
<li><a href="#orgcf6321c">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org010e210">2.2. Nucleus-nucleus rescaled distances</a>
|
<li><a href="#orgb9aab69">2.2. Nucleus-nucleus rescaled distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8cbfbd6">2.2.1. Get</a></li>
|
<li><a href="#org3242b6b">2.2.1. Get</a></li>
|
||||||
<li><a href="#org21a1415">2.2.2. Compute</a></li>
|
<li><a href="#orgd1fd16b">2.2.2. Compute</a></li>
|
||||||
<li><a href="#orgd902ddb">2.2.3. Test</a></li>
|
<li><a href="#orgd515f6d">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2a62ae4">2.3. Nuclear repulsion energy</a>
|
<li><a href="#orgbe3e8e7">2.3. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org813fc5a">2.3.1. Get</a></li>
|
<li><a href="#orgc79555a">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgcd9858d">2.3.2. Compute</a></li>
|
<li><a href="#org94a8d95">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orgd70f0e1">2.3.3. Test</a></li>
|
<li><a href="#orgdcdb0d5">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcc79924" class="outline-2">
|
<div id="outline-container-orgafac5b2" class="outline-2">
|
||||||
<h2 id="orgcc79924"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgafac5b2"><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:
|
||||||
@ -486,8 +486,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org278f94f" class="outline-3">
|
<div id="outline-container-orgc96cf62" class="outline-3">
|
||||||
<h3 id="org278f94f"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgc96cf62"><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> {
|
||||||
@ -545,8 +545,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3b9bade" class="outline-3">
|
<div id="outline-container-org4783a31" class="outline-3">
|
||||||
<h3 id="org3b9bade"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org4783a31"><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
|
||||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd0622eb" class="outline-3">
|
<div id="outline-container-org17e5b05" class="outline-3">
|
||||||
<h3 id="orgd0622eb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org17e5b05"><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
|
||||||
@ -618,8 +618,8 @@ Sets the rescale parameter for the nuclear distances.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd123527" class="outline-3">
|
<div id="outline-container-org2925cf6" class="outline-3">
|
||||||
<h3 id="orgd123527"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org2925cf6"><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;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||||
@ -703,8 +703,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf014181" class="outline-2">
|
<div id="outline-container-org2d163be" class="outline-2">
|
||||||
<h2 id="orgf014181"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org2d163be"><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
|
||||||
@ -717,12 +717,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6d180e0" class="outline-3">
|
<div id="outline-container-org5f6760f" class="outline-3">
|
||||||
<h3 id="org6d180e0"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org5f6760f"><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-org8fb2368" class="outline-4">
|
<div id="outline-container-org21554a8" class="outline-4">
|
||||||
<h4 id="org8fb2368"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org21554a8"><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>
|
||||||
@ -734,10 +734,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org05d3909" class="outline-4">
|
<div id="outline-container-org14412f3" class="outline-4">
|
||||||
<h4 id="org05d3909"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org14412f3"><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="org6ee9bd8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org52c1e29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -815,8 +815,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb6c940e" class="outline-4">
|
<div id="outline-container-orgcf6321c" class="outline-4">
|
||||||
<h4 id="orgb6c940e"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgcf6321c"><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>*/
|
||||||
@ -835,12 +835,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org010e210" class="outline-3">
|
<div id="outline-container-orgb9aab69" class="outline-3">
|
||||||
<h3 id="org010e210"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
<h3 id="orgb9aab69"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</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-org8cbfbd6" class="outline-4">
|
<div id="outline-container-org3242b6b" class="outline-4">
|
||||||
<h4 id="org8cbfbd6"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org3242b6b"><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>
|
||||||
@ -852,10 +852,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org21a1415" class="outline-4">
|
<div id="outline-container-orgd1fd16b" class="outline-4">
|
||||||
<h4 id="org21a1415"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orgd1fd16b"><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="orgae44064" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1a451d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -934,8 +934,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd902ddb" class="outline-4">
|
<div id="outline-container-orgd515f6d" class="outline-4">
|
||||||
<h4 id="orgd902ddb"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgd515f6d"><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>*/
|
||||||
@ -955,8 +955,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a62ae4" class="outline-3">
|
<div id="outline-container-orgbe3e8e7" class="outline-3">
|
||||||
<h3 id="org2a62ae4"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
<h3 id="orgbe3e8e7"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
\[
|
\[
|
||||||
@ -965,8 +965,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org813fc5a" class="outline-4">
|
<div id="outline-container-orgc79555a" class="outline-4">
|
||||||
<h4 id="org813fc5a"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgc79555a"><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_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>);
|
||||||
@ -975,10 +975,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcd9858d" class="outline-4">
|
<div id="outline-container-org94a8d95" class="outline-4">
|
||||||
<h4 id="orgcd9858d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org94a8d95"><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="org659b987" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org29a80b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1068,8 +1068,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, nucl_num*nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd70f0e1" class="outline-4">
|
<div id="outline-container-orgdcdb0d5" class="outline-4">
|
||||||
<h4 id="orgd70f0e1"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orgdcdb0d5"><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">/* <span style="color: #b22222;">Reference input data </span>*/
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||||
@ -1089,7 +1089,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -333,16 +333,16 @@ 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="#org7dae7db">1. Control of the numerical precision</a></li>
|
<li><a href="#orgbb1d543">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org44f44a5">2. Precision</a></li>
|
<li><a href="#org5ced1ae">2. Precision</a></li>
|
||||||
<li><a href="#org37088e8">3. Range</a></li>
|
<li><a href="#org8698ee7">3. Range</a></li>
|
||||||
<li><a href="#org728c079">4. Helper functions</a></li>
|
<li><a href="#org5213cd9">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7dae7db" class="outline-2">
|
<div id="outline-container-orgbb1d543" class="outline-2">
|
||||||
<h2 id="org7dae7db"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="orgbb1d543"><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
|
||||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
|||||||
refers to the number of exponent bits.
|
refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org633d583" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc2d041d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org44f44a5" class="outline-2">
|
<div id="outline-container-org5ced1ae" class="outline-2">
|
||||||
<h2 id="org44f44a5"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org5ced1ae"><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
|
||||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37088e8" class="outline-2">
|
<div id="outline-container-org8698ee7" class="outline-2">
|
||||||
<h2 id="org37088e8"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org8698ee7"><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
|
||||||
@ -561,8 +561,8 @@ range in a given context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org728c079" class="outline-2">
|
<div id="outline-container-org5213cd9" class="outline-2">
|
||||||
<h2 id="org728c079"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org5213cd9"><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.
|
||||||
@ -581,7 +581,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -333,25 +333,25 @@ 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="#org5cf3341">1. Context</a>
|
<li><a href="#orgdebdea5">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org648517c">1.1. Data structure</a></li>
|
<li><a href="#org523acf5">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgb41c4fc">1.2. Access functions</a>
|
<li><a href="#orge8d9b0a">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org89adaee">1.2.1. Number of points</a></li>
|
<li><a href="#org55ca6c2">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#orgc86dbc2">1.2.2. Point coordinates</a></li>
|
<li><a href="#orgc226a45">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3bf5240">1.3. Initialization functions</a></li>
|
<li><a href="#org8c4fac7">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orgef12a54">1.4. Test</a></li>
|
<li><a href="#orgedfafa6">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5cf3341" class="outline-2">
|
<div id="outline-container-orgdebdea5" class="outline-2">
|
||||||
<h2 id="org5cf3341"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgdebdea5"><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:
|
||||||
@ -401,8 +401,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org648517c" class="outline-3">
|
<div id="outline-container-org523acf5" class="outline-3">
|
||||||
<h3 id="org648517c"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org523acf5"><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> {
|
||||||
@ -438,8 +438,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb41c4fc" class="outline-3">
|
<div id="outline-container-orge8d9b0a" class="outline-3">
|
||||||
<h3 id="orgb41c4fc"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orge8d9b0a"><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
|
||||||
@ -450,8 +450,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org89adaee" class="outline-4">
|
<div id="outline-container-org55ca6c2" class="outline-4">
|
||||||
<h4 id="org89adaee"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org55ca6c2"><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.
|
||||||
@ -473,8 +473,8 @@ Returns the number of points stored in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc86dbc2" class="outline-4">
|
<div id="outline-container-orgc226a45" class="outline-4">
|
||||||
<h4 id="orgc86dbc2"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="orgc226a45"><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).
|
||||||
@ -502,8 +502,8 @@ The pointer is assumed to point on a memory block of size
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3bf5240" class="outline-3">
|
<div id="outline-container-org8c4fac7" class="outline-3">
|
||||||
<h3 id="org3bf5240"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org8c4fac7"><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
|
||||||
@ -616,8 +616,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgef12a54" class="outline-3">
|
<div id="outline-container-orgedfafa6" class="outline-3">
|
||||||
<h3 id="orgef12a54"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orgedfafa6"><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>*/
|
||||||
@ -676,7 +676,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -333,86 +333,86 @@ 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="#org34f3ce4">1. Headers</a></li>
|
<li><a href="#orge9bde91">1. Headers</a></li>
|
||||||
<li><a href="#orgc3ccb38">2. Naïve Sherman-Morrison</a>
|
<li><a href="#orgad4b4c8">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga844157">2.1. <code>qmckl_sherman_morrison</code></a>
|
<li><a href="#org8e5ed9a">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc97e9d5">2.1.1. Requirements</a></li>
|
<li><a href="#org11a8ec3">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org884dfc7">2.1.2. C header</a></li>
|
<li><a href="#org9304682">2.1.2. C header</a></li>
|
||||||
<li><a href="#org20b8ad7">2.1.3. C source</a></li>
|
<li><a href="#orgc2c64d1">2.1.3. C source</a></li>
|
||||||
<li><a href="#org7895e54">2.1.4. Performance</a></li>
|
<li><a href="#org6aedded">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5f83e7e">3. Woodbury 2x2</a>
|
<li><a href="#orgb120b71">3. Woodbury 2x2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf6b40e1">3.1. <code>qmckl_woodbury_2</code></a>
|
<li><a href="#orgb8d9f40">3.1. <code>qmckl_woodbury_2</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org53f76dc">3.1.1. Requirements</a></li>
|
<li><a href="#orga593527">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org47dc5e3">3.1.2. C header</a></li>
|
<li><a href="#orgd88ec37">3.1.2. C header</a></li>
|
||||||
<li><a href="#org77483d5">3.1.3. C source</a></li>
|
<li><a href="#org9479968">3.1.3. C source</a></li>
|
||||||
<li><a href="#org97f6c22">3.1.4. Performance</a></li>
|
<li><a href="#org0b39388">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org861af0f">4. Woodbury 3x3</a>
|
<li><a href="#org860a05c">4. Woodbury 3x3</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org709d05f">4.1. <code>qmckl_woodbury_3</code></a>
|
<li><a href="#org6a25d40">4.1. <code>qmckl_woodbury_3</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgab9f294">4.1.1. Requirements</a></li>
|
<li><a href="#orgf45f135">4.1.1. Requirements</a></li>
|
||||||
<li><a href="#org0db427c">4.1.2. C header</a></li>
|
<li><a href="#org4a3fe77">4.1.2. C header</a></li>
|
||||||
<li><a href="#org01945c3">4.1.3. C source</a></li>
|
<li><a href="#orgf8a381d">4.1.3. C source</a></li>
|
||||||
<li><a href="#org85ba982">4.1.4. Performance…</a></li>
|
<li><a href="#org7ae3b68">4.1.4. Performance…</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8de38d5">5. Sherman-Morrison with update splitting</a>
|
<li><a href="#org6413a3f">5. Sherman-Morrison with update splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org791bb64">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
<li><a href="#org3a11c2d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org490c948">5.1.1. Requirements</a></li>
|
<li><a href="#org5b9c2b3">5.1.1. Requirements</a></li>
|
||||||
<li><a href="#org8b6c047">5.1.2. C header</a></li>
|
<li><a href="#org13e475b">5.1.2. C header</a></li>
|
||||||
<li><a href="#org4c1f178">5.1.3. C source</a></li>
|
<li><a href="#org55d2262">5.1.3. C source</a></li>
|
||||||
<li><a href="#orgd635885">5.1.4. Performance…</a></li>
|
<li><a href="#orga01b758">5.1.4. Performance…</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf9e442d">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
<li><a href="#org7f969b0">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9e881e8">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
<li><a href="#org9d8e02e">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0e5a68b">6.1.1. Requirements</a></li>
|
<li><a href="#org0a7bb9b">6.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgf197884">6.1.2. C header</a></li>
|
<li><a href="#orgf5e8b3a">6.1.2. C header</a></li>
|
||||||
<li><a href="#org8a6502e">6.1.3. C source</a></li>
|
<li><a href="#orga9b774e">6.1.3. C source</a></li>
|
||||||
<li><a href="#org1e5adc6">6.1.4. Performance…</a></li>
|
<li><a href="#org1e6d9a1">6.1.4. Performance…</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org514eaf1">7. Helper Functions</a>
|
<li><a href="#org3d72052">7. Helper Functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd33b879">7.1. <code>qmckl_slagel_splitting</code></a>
|
<li><a href="#orgd99a1b9">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6ab63cc">7.1.1. Requirements</a></li>
|
<li><a href="#org483c1ed">7.1.1. Requirements</a></li>
|
||||||
<li><a href="#org25bcd0c">7.1.2. C header</a></li>
|
<li><a href="#orgdeddd31">7.1.2. C header</a></li>
|
||||||
<li><a href="#org767cbd5">7.1.3. C source</a></li>
|
<li><a href="#org19ad5cd">7.1.3. C source</a></li>
|
||||||
<li><a href="#org9de0188">7.1.4. Performance</a></li>
|
<li><a href="#org2642d2e">7.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge6a47ae">8. End of files</a></li>
|
<li><a href="#org7513ece">8. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org34f3ce4" class="outline-2">
|
<div id="outline-container-orge9bde91" class="outline-2">
|
||||||
<h2 id="org34f3ce4"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="orge9bde91"><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>
|
||||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc3ccb38" class="outline-2">
|
<div id="outline-container-orgad4b4c8" class="outline-2">
|
||||||
<h2 id="orgc3ccb38"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="orgad4b4c8"><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-orga844157" class="outline-3">
|
<div id="outline-container-org8e5ed9a" class="outline-3">
|
||||||
<h3 id="orga844157"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
<h3 id="org8e5ed9a"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgb92eb6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf9a33f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc97e9d5" class="outline-4">
|
<div id="outline-container-org11a8ec3" class="outline-4">
|
||||||
<h4 id="orgc97e9d5"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org11a8ec3"><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>
|
||||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org884dfc7" class="outline-4">
|
<div id="outline-container-org9304682" class="outline-4">
|
||||||
<h4 id="org884dfc7"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="org9304682"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org20b8ad7" class="outline-4">
|
<div id="outline-container-orgc2c64d1" class="outline-4">
|
||||||
<h4 id="org20b8ad7"><span class="section-number-4">2.1.3</span> C source</h4>
|
<h4 id="orgc2c64d1"><span class="section-number-4">2.1.3</span> C 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-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7895e54" class="outline-4">
|
<div id="outline-container-org6aedded" class="outline-4">
|
||||||
<h4 id="org7895e54"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org6aedded"><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 performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5f83e7e" class="outline-2">
|
<div id="outline-container-orgb120b71" class="outline-2">
|
||||||
<h2 id="org5f83e7e"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
<h2 id="orgb120b71"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf6b40e1" class="outline-3">
|
<div id="outline-container-orgb8d9f40" class="outline-3">
|
||||||
<h3 id="orgf6b40e1"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
<h3 id="orgb8d9f40"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<table id="orgd2c83a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2a27471" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org53f76dc" class="outline-4">
|
<div id="outline-container-orga593527" class="outline-4">
|
||||||
<h4 id="org53f76dc"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="orga593527"><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>
|
||||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org47dc5e3" class="outline-4">
|
<div id="outline-container-orgd88ec37" class="outline-4">
|
||||||
<h4 id="org47dc5e3"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="orgd88ec37"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org77483d5" class="outline-4">
|
<div id="outline-container-org9479968" class="outline-4">
|
||||||
<h4 id="org77483d5"><span class="section-number-4">3.1.3</span> C source</h4>
|
<h4 id="org9479968"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org97f6c22" class="outline-4">
|
<div id="outline-container-org0b39388" class="outline-4">
|
||||||
<h4 id="org97f6c22"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org0b39388"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org861af0f" class="outline-2">
|
<div id="outline-container-org860a05c" class="outline-2">
|
||||||
<h2 id="org861af0f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
<h2 id="org860a05c"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org709d05f" class="outline-3">
|
<div id="outline-container-org6a25d40" class="outline-3">
|
||||||
<h3 id="org709d05f"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
<h3 id="org6a25d40"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<table id="orge26257b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org84ce6db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgab9f294" class="outline-4">
|
<div id="outline-container-orgf45f135" class="outline-4">
|
||||||
<h4 id="orgab9f294"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
<h4 id="orgf45f135"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-1">
|
<div class="outline-text-4" id="text-4-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0db427c" class="outline-4">
|
<div id="outline-container-org4a3fe77" class="outline-4">
|
||||||
<h4 id="org0db427c"><span class="section-number-4">4.1.2</span> C header</h4>
|
<h4 id="org4a3fe77"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-2">
|
<div class="outline-text-4" id="text-4-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org01945c3" class="outline-4">
|
<div id="outline-container-orgf8a381d" class="outline-4">
|
||||||
<h4 id="org01945c3"><span class="section-number-4">4.1.3</span> C source</h4>
|
<h4 id="orgf8a381d"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-3">
|
<div class="outline-text-4" id="text-4-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org85ba982" class="outline-4">
|
<div id="outline-container-org7ae3b68" class="outline-4">
|
||||||
<h4 id="org85ba982"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
<h4 id="org7ae3b68"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-4">
|
<div class="outline-text-4" id="text-4-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8de38d5" class="outline-2">
|
<div id="outline-container-org6413a3f" class="outline-2">
|
||||||
<h2 id="org8de38d5"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
<h2 id="org6413a3f"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org791bb64" class="outline-3">
|
<div id="outline-container-org3a11c2d" class="outline-3">
|
||||||
<h3 id="org791bb64"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
<h3 id="org3a11c2d"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
<p>
|
<p>
|
||||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgbace174" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9dc1fcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org490c948" class="outline-4">
|
<div id="outline-container-org5b9c2b3" class="outline-4">
|
||||||
<h4 id="org490c948"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
<h4 id="org5b9c2b3"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8b6c047" class="outline-4">
|
<div id="outline-container-org13e475b" class="outline-4">
|
||||||
<h4 id="org8b6c047"><span class="section-number-4">5.1.2</span> C header</h4>
|
<h4 id="org13e475b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4c1f178" class="outline-4">
|
<div id="outline-container-org55d2262" class="outline-4">
|
||||||
<h4 id="org4c1f178"><span class="section-number-4">5.1.3</span> C source</h4>
|
<h4 id="org55d2262"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd635885" class="outline-4">
|
<div id="outline-container-orga01b758" class="outline-4">
|
||||||
<h4 id="orgd635885"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
<h4 id="orga01b758"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-4">
|
<div class="outline-text-4" id="text-5-1-4">
|
||||||
<p>
|
<p>
|
||||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf9e442d" class="outline-2">
|
<div id="outline-container-org7f969b0" class="outline-2">
|
||||||
<h2 id="orgf9e442d"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
<h2 id="org7f969b0"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9e881e8" class="outline-3">
|
<div id="outline-container-org9d8e02e" class="outline-3">
|
||||||
<h3 id="org9e881e8"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
<h3 id="org9d8e02e"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||||
<div class="outline-text-3" id="text-6-1">
|
<div class="outline-text-3" id="text-6-1">
|
||||||
<p>
|
<p>
|
||||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orge38cf2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org06fdcfb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org0e5a68b" class="outline-4">
|
<div id="outline-container-org0a7bb9b" class="outline-4">
|
||||||
<h4 id="org0e5a68b"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
<h4 id="org0a7bb9b"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-1">
|
<div class="outline-text-4" id="text-6-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf197884" class="outline-4">
|
<div id="outline-container-orgf5e8b3a" class="outline-4">
|
||||||
<h4 id="orgf197884"><span class="section-number-4">6.1.2</span> C header</h4>
|
<h4 id="orgf5e8b3a"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-2">
|
<div class="outline-text-4" id="text-6-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8a6502e" class="outline-4">
|
<div id="outline-container-orga9b774e" class="outline-4">
|
||||||
<h4 id="org8a6502e"><span class="section-number-4">6.1.3</span> C source</h4>
|
<h4 id="orga9b774e"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-3">
|
<div class="outline-text-4" id="text-6-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1e5adc6" class="outline-4">
|
<div id="outline-container-org1e6d9a1" class="outline-4">
|
||||||
<h4 id="org1e5adc6"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
<h4 id="org1e6d9a1"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-6-1-4">
|
<div class="outline-text-4" id="text-6-1-4">
|
||||||
<p>
|
<p>
|
||||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org514eaf1" class="outline-2">
|
<div id="outline-container-org3d72052" class="outline-2">
|
||||||
<h2 id="org514eaf1"><span class="section-number-2">7</span> Helper Functions</h2>
|
<h2 id="org3d72052"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<p>
|
<p>
|
||||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd33b879" class="outline-3">
|
<div id="outline-container-orgd99a1b9" class="outline-3">
|
||||||
<h3 id="orgd33b879"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
<h3 id="orgd99a1b9"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-7-1">
|
<div class="outline-text-3" id="text-7-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||||||
from applying the updates to the original matrix.
|
from applying the updates to the original matrix.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgdad1b85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6b47224" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org6ab63cc" class="outline-4">
|
<div id="outline-container-org483c1ed" class="outline-4">
|
||||||
<h4 id="org6ab63cc"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
<h4 id="org483c1ed"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-1">
|
<div class="outline-text-4" id="text-7-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>LDS >= 2</code></li>
|
<li><code>LDS >= 2</code></li>
|
||||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org25bcd0c" class="outline-4">
|
<div id="outline-container-orgdeddd31" class="outline-4">
|
||||||
<h4 id="org25bcd0c"><span class="section-number-4">7.1.2</span> C header</h4>
|
<h4 id="orgdeddd31"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-2">
|
<div class="outline-text-4" id="text-7-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org767cbd5" class="outline-4">
|
<div id="outline-container-org19ad5cd" class="outline-4">
|
||||||
<h4 id="org767cbd5"><span class="section-number-4">7.1.3</span> C source</h4>
|
<h4 id="org19ad5cd"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-3">
|
<div class="outline-text-4" id="text-7-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9de0188" class="outline-4">
|
<div id="outline-container-org2642d2e" class="outline-4">
|
||||||
<h4 id="org9de0188"><span class="section-number-4">7.1.4</span> Performance</h4>
|
<h4 id="org2642d2e"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-7-1-4">
|
<div class="outline-text-4" id="text-7-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge6a47ae" class="outline-2">
|
<div id="outline-container-org7513ece" class="outline-2">
|
||||||
<h2 id="orge6a47ae"><span class="section-number-2">8</span> End of files</h2>
|
<h2 id="org7513ece"><span class="section-number-2">8</span> End of files</h2>
|
||||||
<div class="outline-text-2" id="text-8">
|
<div class="outline-text-2" id="text-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:15 -->
|
||||||
<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>
|
||||||
@ -233,27 +233,27 @@ 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="#org3c6a431">1. CHBrClF</a>
|
<li><a href="#org6048909">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5ae2b62">1.1. XYZ coordinates</a></li>
|
<li><a href="#org1956564">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org306c4c2">1.2. Atomic basis set</a></li>
|
<li><a href="#org42f5832">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#org7869ad3">1.3. Molecular orbitals</a></li>
|
<li><a href="#org9a49fdb">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#org1adf954">1.4. Electron coordinates</a></li>
|
<li><a href="#org16ed2da">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7d5bc63">2. N2</a>
|
<li><a href="#org07282e7">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgde07603">2.1. XYZ coordinates</a></li>
|
<li><a href="#orgc60e8f4">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orgcbef6ba">2.2. Electron coordinates</a></li>
|
<li><a href="#org98bdde9">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#org04cf77a">2.3. Jastrow related data</a></li>
|
<li><a href="#orgc155e06">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3c6a431" class="outline-2">
|
<div id="outline-container-org6048909" class="outline-2">
|
||||||
<h2 id="org3c6a431"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="org6048909"><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,
|
||||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org5ae2b62" class="outline-3">
|
<div id="outline-container-org1956564" class="outline-3">
|
||||||
<h3 id="org5ae2b62"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="org1956564"><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
|
||||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org306c4c2" class="outline-3">
|
<div id="outline-container-org42f5832" class="outline-3">
|
||||||
<h3 id="org306c4c2"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org42f5832"><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
|
||||||
@ -1288,8 +1288,8 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7869ad3" class="outline-3">
|
<div id="outline-container-org9a49fdb" class="outline-3">
|
||||||
<h3 id="org7869ad3"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org9a49fdb"><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)
|
||||||
@ -60213,8 +60213,8 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1adf954" class="outline-3">
|
<div id="outline-container-org16ed2da" class="outline-3">
|
||||||
<h3 id="org1adf954"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="org16ed2da"><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.
|
||||||
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7d5bc63" class="outline-2">
|
<div id="outline-container-org07282e7" class="outline-2">
|
||||||
<h2 id="org7d5bc63"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org07282e7"><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
|
||||||
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgde07603" class="outline-3">
|
<div id="outline-container-orgc60e8f4" class="outline-3">
|
||||||
<h3 id="orgde07603"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="orgc60e8f4"><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
|
||||||
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcbef6ba" class="outline-3">
|
<div id="outline-container-org98bdde9" class="outline-3">
|
||||||
<h3 id="orgcbef6ba"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="org98bdde9"><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.
|
||||||
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org04cf77a" class="outline-3">
|
<div id="outline-container-orgc155e06" class="outline-3">
|
||||||
<h3 id="org04cf77a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="orgc155e06"><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
|
||||||
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:15</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -311,53 +311,53 @@ 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="#org6df603d">1. Local functions</a>
|
<li><a href="#org6ec33a9">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd53dfaf">1.1. Open file</a></li>
|
<li><a href="#orge894726">1.1. Open file</a></li>
|
||||||
<li><a href="#org81eba5c">1.2. Electron</a></li>
|
<li><a href="#orgda5186a">1.2. Electron</a></li>
|
||||||
<li><a href="#orgf300b32">1.3. Nucleus</a>
|
<li><a href="#org0fd9b73">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf342daf">1.3.1. Number of nuclei</a></li>
|
<li><a href="#orge969881">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#orgc336013">1.3.2. Nuclear charges</a></li>
|
<li><a href="#org45c1117">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#org81a1bc5">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#orgaaf9757">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd5747c3">1.4. Basis set and AOs</a>
|
<li><a href="#org13164aa">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org14b84ec">1.4.1. Basis set type</a></li>
|
<li><a href="#org0b6fc9b">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#org3c9878e">1.4.2. Number of shells</a></li>
|
<li><a href="#org6d9559b">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#org68fe228">1.4.3. Number of primitives</a></li>
|
<li><a href="#org3766623">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#orga8177b1">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#org497d8c5">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#org8a2b42a">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#orgce34fa6">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#orga743d2e">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#org7f04452">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#org44eb51e">1.4.7. Angular momentum</a></li>
|
<li><a href="#org013c315">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#org32c7475">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#orgb5baa7e">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#orgc1990e0">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#org9726dab">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#orgb40704a">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#org92b9459">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#orgd51dfdf">1.4.11. Exponents</a></li>
|
<li><a href="#orga86e831">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#org0ddec43">1.4.12. Coefficients</a></li>
|
<li><a href="#org71bcc1a">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#org916f5a3">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#orga13ac08">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#orgde3364f">1.4.14. AO Normalization</a></li>
|
<li><a href="#org361b85c">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgff45f8f">1.5. Molecular orbitals</a>
|
<li><a href="#orga9faddc">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org516ec54">1.5.1. Number of MOs</a></li>
|
<li><a href="#orgf825398">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#orgddae6ef">1.5.2. MO coefficients</a></li>
|
<li><a href="#org1b93db7">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org574106d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org9d4b30c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org96014a3">2. Read everything</a></li>
|
<li><a href="#orgb114213">2. Read everything</a></li>
|
||||||
<li><a href="#org25ad817">3. Test</a>
|
<li><a href="#orge23c3d1">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org341d629">3.0.1. Electrons</a></li>
|
<li><a href="#orgcf91e68">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org378de29">3.0.2. Nuclei</a></li>
|
<li><a href="#org5c47efe">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#org4dd2e92">3.0.3. Atomic basis</a></li>
|
<li><a href="#orgf2e2695">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#org36b5177">3.0.4. MO Basis</a></li>
|
<li><a href="#org464670c">3.0.4. MO Basis</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6df603d" class="outline-2">
|
<div id="outline-container-org6ec33a9" class="outline-2">
|
||||||
<h2 id="org6df603d"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org6ec33a9"><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
|
||||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
|||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd53dfaf" class="outline-3">
|
<div id="outline-container-orge894726" class="outline-3">
|
||||||
<h3 id="orgd53dfaf"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="orge894726"><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
|
||||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org81eba5c" class="outline-3">
|
<div id="outline-container-orgda5186a" class="outline-3">
|
||||||
<h3 id="org81eba5c"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="orgda5186a"><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.
|
||||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf300b32" class="outline-3">
|
<div id="outline-container-org0fd9b73" class="outline-3">
|
||||||
<h3 id="orgf300b32"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org0fd9b73"><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.
|
||||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf342daf" class="outline-4">
|
<div id="outline-container-orge969881" class="outline-4">
|
||||||
<h4 id="orgf342daf"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="orge969881"><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;
|
||||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc336013" class="outline-4">
|
<div id="outline-container-org45c1117" class="outline-4">
|
||||||
<h4 id="orgc336013"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="org45c1117"><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">{
|
||||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org81a1bc5" class="outline-4">
|
<div id="outline-container-orgaaf9757" class="outline-4">
|
||||||
<h4 id="org81a1bc5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="orgaaf9757"><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
|
||||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd5747c3" class="outline-3">
|
<div id="outline-container-org13164aa" class="outline-3">
|
||||||
<h3 id="orgd5747c3"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org13164aa"><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.
|
||||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org14b84ec" class="outline-4">
|
<div id="outline-container-org0b6fc9b" class="outline-4">
|
||||||
<h4 id="org14b84ec"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="org0b6fc9b"><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
|
||||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3c9878e" class="outline-4">
|
<div id="outline-container-org6d9559b" class="outline-4">
|
||||||
<h4 id="org3c9878e"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="org6d9559b"><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;
|
||||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org68fe228" class="outline-4">
|
<div id="outline-container-org3766623" class="outline-4">
|
||||||
<h4 id="org68fe228"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org3766623"><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;
|
||||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga8177b1" class="outline-4">
|
<div id="outline-container-org497d8c5" class="outline-4">
|
||||||
<h4 id="orga8177b1"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="org497d8c5"><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;
|
||||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8a2b42a" class="outline-4">
|
<div id="outline-container-orgce34fa6" class="outline-4">
|
||||||
<h4 id="org8a2b42a"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="orgce34fa6"><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">{
|
||||||
@ -834,8 +834,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga743d2e" class="outline-4">
|
<div id="outline-container-org7f04452" class="outline-4">
|
||||||
<h4 id="orga743d2e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="org7f04452"><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">{
|
||||||
@ -920,8 +920,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org44eb51e" class="outline-4">
|
<div id="outline-container-org013c315" class="outline-4">
|
||||||
<h4 id="org44eb51e"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org013c315"><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">{
|
||||||
@ -966,8 +966,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org32c7475" class="outline-4">
|
<div id="outline-container-orgb5baa7e" class="outline-4">
|
||||||
<h4 id="org32c7475"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="orgb5baa7e"><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">{
|
||||||
@ -1051,8 +1051,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc1990e0" class="outline-4">
|
<div id="outline-container-org9726dab" class="outline-4">
|
||||||
<h4 id="orgc1990e0"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="org9726dab"><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">{
|
||||||
@ -1132,8 +1132,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb40704a" class="outline-4">
|
<div id="outline-container-org92b9459" class="outline-4">
|
||||||
<h4 id="orgb40704a"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="org92b9459"><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">{
|
||||||
@ -1178,8 +1178,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd51dfdf" class="outline-4">
|
<div id="outline-container-orga86e831" class="outline-4">
|
||||||
<h4 id="orgd51dfdf"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="orga86e831"><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">{
|
||||||
@ -1224,8 +1224,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0ddec43" class="outline-4">
|
<div id="outline-container-org71bcc1a" class="outline-4">
|
||||||
<h4 id="org0ddec43"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="org71bcc1a"><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">{
|
||||||
@ -1270,8 +1270,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org916f5a3" class="outline-4">
|
<div id="outline-container-orga13ac08" class="outline-4">
|
||||||
<h4 id="org916f5a3"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="orga13ac08"><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">{
|
||||||
@ -1316,8 +1316,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgde3364f" class="outline-4">
|
<div id="outline-container-org361b85c" class="outline-4">
|
||||||
<h4 id="orgde3364f"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="org361b85c"><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">{
|
||||||
@ -1372,8 +1372,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgff45f8f" class="outline-3">
|
<div id="outline-container-orga9faddc" class="outline-3">
|
||||||
<h3 id="orgff45f8f"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="orga9faddc"><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.
|
||||||
@ -1399,8 +1399,8 @@ In this section we read the MO coefficients.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org516ec54" class="outline-4">
|
<div id="outline-container-orgf825398" class="outline-4">
|
||||||
<h4 id="org516ec54"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="orgf825398"><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;
|
||||||
@ -1423,8 +1423,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgddae6ef" class="outline-4">
|
<div id="outline-container-org1b93db7" class="outline-4">
|
||||||
<h4 id="orgddae6ef"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="org1b93db7"><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">{
|
||||||
@ -1473,12 +1473,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org574106d" class="outline-3">
|
<div id="outline-container-org9d4b30c" class="outline-3">
|
||||||
<h3 id="org574106d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org9d4b30c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org96014a3" class="outline-2">
|
<div id="outline-container-orgb114213" class="outline-2">
|
||||||
<h2 id="org96014a3"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="orgb114213"><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> <span style="color: #0000ff;">qmckl_trexio_read</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;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</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;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||||
@ -1559,8 +1559,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org25ad817" class="outline-2">
|
<div id="outline-container-orge23c3d1" class="outline-2">
|
||||||
<h2 id="org25ad817"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="orge23c3d1"><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
|
||||||
@ -1594,8 +1594,8 @@ rc = qmckl_trexio_read(context, fname);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org341d629" class="outline-4">
|
<div id="outline-container-orgcf91e68" class="outline-4">
|
||||||
<h4 id="org341d629"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="orgcf91e68"><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>);
|
||||||
@ -1613,8 +1613,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org378de29" class="outline-4">
|
<div id="outline-container-org5c47efe" class="outline-4">
|
||||||
<h4 id="org378de29"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="org5c47efe"><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>);
|
||||||
@ -1654,8 +1654,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4dd2e92" class="outline-4">
|
<div id="outline-container-orgf2e2695" class="outline-4">
|
||||||
<h4 id="org4dd2e92"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="orgf2e2695"><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>);
|
||||||
@ -1763,8 +1763,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org36b5177" class="outline-4">
|
<div id="outline-container-org464670c" class="outline-4">
|
||||||
<h4 id="org36b5177"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="org464670c"><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>);
|
||||||
@ -1794,7 +1794,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
<!-- 2022-02-15 Tue 23:23 -->
|
<!-- 2022-02-16 Wed 00:14 -->
|
||||||
<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>
|
||||||
@ -311,22 +311,22 @@ 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="#orgb6e77b4">1. Verificarlo probes</a>
|
<li><a href="#org82bb42a">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3b659b1">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org5c65a15">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#orgaea10ad">1.2. Standard probe, without check</a></li>
|
<li><a href="#org9f27bc4">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#org207ae43">1.3. Probe with absolute check</a></li>
|
<li><a href="#org25ebd2f">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#org2d52daa">1.4. Probe with relative check</a></li>
|
<li><a href="#orgdd547f2">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#org13421e8">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org0c6b4bf">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="#orgf000901">2. Fortran wrappers</a></li>
|
<li><a href="#orgf60ea17">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb6e77b4" class="outline-2">
|
<div id="outline-container-org82bb42a" class="outline-2">
|
||||||
<h2 id="orgb6e77b4"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="org82bb42a"><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
|
||||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3b659b1" class="outline-3">
|
<div id="outline-container-org5c65a15" class="outline-3">
|
||||||
<h3 id="org3b659b1"><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="org5c65a15"><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: #483d8b;">#ifdef</span> VFC_CI
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaea10ad" class="outline-3">
|
<div id="outline-container-org9f27bc4" class="outline-3">
|
||||||
<h3 id="orgaea10ad"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org9f27bc4"><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>
|
||||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org207ae43" class="outline-3">
|
<div id="outline-container-org25ebd2f" class="outline-3">
|
||||||
<h3 id="org207ae43"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org25ebd2f"><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>
|
||||||
@ -475,8 +475,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d52daa" class="outline-3">
|
<div id="outline-container-orgdd547f2" class="outline-3">
|
||||||
<h3 id="org2d52daa"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="orgdd547f2"><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>
|
||||||
@ -516,8 +516,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org13421e8" class="outline-3">
|
<div id="outline-container-org0c6b4bf" class="outline-3">
|
||||||
<h3 id="org13421e8"><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="org0c6b4bf"><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: #483d8b;">#ifdef</span> VFC_CI
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||||
@ -538,8 +538,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf000901" class="outline-2">
|
<div id="outline-container-orgf60ea17" class="outline-2">
|
||||||
<h2 id="orgf000901"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="orgf60ea17"><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>(
|
||||||
@ -663,7 +663,7 @@ 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: 2022-02-15 Tue 23:23</p>
|
<p class="date">Created: 2022-02-16 Wed 00:14</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>
|
||||||
|
|||||||
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Reference in New Issue
Block a user