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<!-- 2023-04-11 Tue 17:17 -->
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<!-- 2023-05-02 Tue 12:25 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2023-04-11 Tue 17:17</p>
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<p class="date">Created: 2023-05-02 Tue 12:25</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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qmckl.html
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qmckl.html
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<head>
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<head>
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<!-- 2023-04-11 Tue 17:18 -->
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<!-- 2023-05-02 Tue 12:25 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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<title>Introduction</title>
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@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#orgf222271">1. Installing QMCkl</a>
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<li><a href="#org4de17f8">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org8cf09a3">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#orga3b4683">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#orgfddc8cd">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#org51f572a">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="#org77528f7">2. Using QMCkl</a></li>
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<li><a href="#orgc774574">2. Using QMCkl</a></li>
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<li><a href="#orgd00c15e">3. Developing in QMCkl</a>
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<li><a href="#org1df260e">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org42bafde">3.1. Literate programming</a></li>
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<li><a href="#org68d92e6">3.1. Literate programming</a></li>
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<li><a href="#org8f57ab6">3.2. Source code editing</a></li>
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<li><a href="#orgad5f7e8">3.2. Source code editing</a></li>
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<li><a href="#orgb0800ac">3.3. Choice of the programming language</a></li>
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<li><a href="#orga88a951">3.3. Choice of the programming language</a></li>
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<li><a href="#org46d860c">3.4. Coding rules</a></li>
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<li><a href="#orgba8c035">3.4. Coding rules</a></li>
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<li><a href="#org244f438">3.5. Design of the library</a></li>
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<li><a href="#orged6afc9">3.5. Design of the library</a></li>
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<li><a href="#orgcbb0856">3.6. Naming conventions</a></li>
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<li><a href="#orgedc6fe0">3.6. Naming conventions</a></li>
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<li><a href="#org06b0b28">3.7. Application programming interface</a></li>
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<li><a href="#org92258fd">3.7. Application programming interface</a></li>
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<li><a href="#org84f1e12">3.8. Global state</a></li>
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<li><a href="#org130074e">3.8. Global state</a></li>
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<li><a href="#org69d0b7a">3.9. Headers</a></li>
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<li><a href="#orgb60ef9e">3.9. Headers</a></li>
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<li><a href="#org5ac85ce">3.10. Low-level functions</a></li>
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<li><a href="#orgb2b014f">3.10. Low-level functions</a></li>
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<li><a href="#org4c13a25">3.11. High-level functions</a></li>
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<li><a href="#org8eec9ff">3.11. High-level functions</a></li>
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<li><a href="#org5d44002">3.12. Numerical precision</a></li>
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<li><a href="#org91fc0d8">3.12. Numerical precision</a></li>
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<li><a href="#org1151508">3.13. Algorithms</a></li>
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<li><a href="#orgd1e2576">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-orgf222271" class="outline-2">
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<div id="outline-container-org4de17f8" class="outline-2">
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<h2 id="orgf222271"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="org4de17f8"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<div class="outline-text-2" id="text-1">
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<p>
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<p>
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The latest version fo QMCkl can be downloaded
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</p>
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</div>
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</div>
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<div id="outline-container-org8cf09a3" class="outline-3">
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<div id="outline-container-orga3b4683" class="outline-3">
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<h3 id="org8cf09a3"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="orga3b4683"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div class="outline-text-3" id="text-1-1">
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<div class="outline-text-3" id="text-1-1">
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<p>
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<p>
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QMCkl is built with GNU Autotools, so the usual
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QMCkl is built with GNU Autotools, so the usual
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@ -400,8 +400,8 @@ options are defined using <code>CFLAGS</code> and <code>FCFLAGS</code>.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgfddc8cd" class="outline-3">
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<div id="outline-container-org51f572a" class="outline-3">
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<h3 id="orgfddc8cd"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="org51f572a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div class="outline-text-3" id="text-1-2">
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<div class="outline-text-3" id="text-1-2">
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<p>
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<p>
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To compile from the source repository, additional dependencies are
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To compile from the source repository, additional dependencies are
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@ -422,8 +422,8 @@ to be executed first.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org77528f7" class="outline-2">
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<div id="outline-container-orgc774574" class="outline-2">
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<h2 id="org77528f7"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="orgc774574"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<div class="outline-text-2" id="text-2">
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<p>
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgd00c15e" class="outline-2">
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<div id="outline-container-org1df260e" class="outline-2">
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<h2 id="orgd00c15e"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="org1df260e"><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-org42bafde" class="outline-3">
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<div id="outline-container-org68d92e6" class="outline-3">
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<h3 id="org42bafde"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="org68d92e6"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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<div class="outline-text-3" id="text-3-1">
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<p>
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<p>
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In a traditional source code, most of the lines of source files of a program
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In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org8f57ab6" class="outline-3">
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<div id="outline-container-orgad5f7e8" class="outline-3">
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<h3 id="org8f57ab6"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="orgad5f7e8"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||||
<div class="outline-text-3" id="text-3-2">
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<div class="outline-text-3" id="text-3-2">
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<p>
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -539,8 +539,8 @@ org-mode.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgb0800ac" class="outline-3">
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<div id="outline-container-orga88a951" class="outline-3">
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<h3 id="orgb0800ac"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="orga88a951"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||||
<div class="outline-text-3" id="text-3-3">
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<div class="outline-text-3" id="text-3-3">
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<p>
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org46d860c" class="outline-3">
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<div id="outline-container-orgba8c035" class="outline-3">
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<h3 id="org46d860c"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="orgba8c035"><span class="section-number-3">3.4</span> Coding rules</h3>
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<div class="outline-text-3" id="text-3-4">
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<div class="outline-text-3" id="text-3-4">
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<p>
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<p>
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The authors should follow the recommendations of the C99
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The authors should follow the recommendations of the C99
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@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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</div>
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</div>
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</div>
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<div id="outline-container-org244f438" class="outline-3">
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<div id="outline-container-orged6afc9" class="outline-3">
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<h3 id="org244f438"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="orged6afc9"><span class="section-number-3">3.5</span> Design of the library</h3>
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<div class="outline-text-3" id="text-3-5">
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<div class="outline-text-3" id="text-3-5">
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<p>
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<p>
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The proposed API should allow the library to: deal with memory transfers
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The proposed API should allow the library to: deal with memory transfers
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@ -637,8 +637,8 @@ functions (see below).
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgcbb0856" class="outline-3">
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<div id="outline-container-orgedc6fe0" class="outline-3">
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<h3 id="orgcbb0856"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="orgedc6fe0"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<div class="outline-text-3" id="text-3-6">
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<div class="outline-text-3" id="text-3-6">
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<p>
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org06b0b28" class="outline-3">
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<div id="outline-container-org92258fd" class="outline-3">
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<h3 id="org06b0b28"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="org92258fd"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||||
<div class="outline-text-3" id="text-3-7">
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<div class="outline-text-3" id="text-3-7">
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<p>
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<p>
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In the C language, the number of bits used by the integer types can change
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In the C language, the number of bits used by the integer types can change
|
||||||
@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org84f1e12" class="outline-3">
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<div id="outline-container-org130074e" class="outline-3">
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<h3 id="org84f1e12"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="org130074e"><span class="section-number-3">3.8</span> Global state</h3>
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||||||
<div class="outline-text-3" id="text-3-8">
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<div class="outline-text-3" id="text-3-8">
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<p>
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<p>
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Global variables should be avoided in the library, because it is
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Global variables should be avoided in the library, because it is
|
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possible that one single program needs to use multiple instances
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possible that one single program needs to use multiple instances
|
||||||
of the library. To solve this problem we propose to use a pointer
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of the library. To solve this problem we propose to use a pointer
|
||||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||||
<code>qmckl_context_create</code> function. The <a id="org0b8d513">=context=</a> contains the global
|
<code>qmckl_context_create</code> function. The <a id="org7216c72">=context=</a> contains the global
|
||||||
state of the library, and is used as the first argument of many
|
state of the library, and is used as the first argument of many
|
||||||
QMCkl functions.
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QMCkl functions.
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</p>
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org69d0b7a" class="outline-3">
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<div id="outline-container-orgb60ef9e" class="outline-3">
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<h3 id="org69d0b7a"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="orgb60ef9e"><span class="section-number-3">3.9</span> Headers</h3>
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||||||
<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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||||||
<p>
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<p>
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||||||
A single <code>qmckl.h</code> header to be distributed by the library
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A single <code>qmckl.h</code> header to be distributed by the library
|
||||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org5ac85ce" class="outline-3">
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<div id="outline-container-orgb2b014f" class="outline-3">
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<h3 id="org5ac85ce"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="orgb2b014f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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||||||
<p>
|
<p>
|
||||||
Low-level functions are very simple functions which are leaves of
|
Low-level functions are very simple functions which are leaves of
|
||||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
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|||||||
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|
||||||
<p>
|
<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="#org0b8d513"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#org7216c72"><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-org4c13a25" class="outline-3">
|
<div id="outline-container-org8eec9ff" class="outline-3">
|
||||||
<h3 id="org4c13a25"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="org8eec9ff"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-11">
|
<div class="outline-text-3" id="text-3-11">
|
||||||
<p>
|
<p>
|
||||||
High-level functions are at the top of the function call tree.
|
High-level functions are at the top of the function call tree.
|
||||||
@ -832,8 +832,8 @@ temporary storage, to simplify the use of accelerators.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5d44002" class="outline-3">
|
<div id="outline-container-org91fc0d8" class="outline-3">
|
||||||
<h3 id="org5d44002"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="org91fc0d8"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||||
<div class="outline-text-3" id="text-3-12">
|
<div class="outline-text-3" id="text-3-12">
|
||||||
<p>
|
<p>
|
||||||
The minimal number of bits of precision required for a function
|
The minimal number of bits of precision required for a function
|
||||||
@ -841,7 +841,7 @@ should be given as an input of low-level computational
|
|||||||
functions. This input will be used to define the values of the
|
functions. This input will be used to define the values of the
|
||||||
different thresholds that might be used to avoid computing
|
different thresholds that might be used to avoid computing
|
||||||
unnecessary noise. High-level functions will use the precision
|
unnecessary noise. High-level functions will use the precision
|
||||||
specified in the <a href="#org0b8d513"><code>context</code></a> variable.
|
specified in the <a href="#org7216c72"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1151508" class="outline-3">
|
<div id="outline-container-orgd1e2576" class="outline-3">
|
||||||
<h3 id="org1151508"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="orgd1e2576"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||||
<div class="outline-text-3" id="text-3-13">
|
<div class="outline-text-3" id="text-3-13">
|
||||||
<p>
|
<p>
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:18</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</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>
|
||||||
|
|||||||
214
qmckl_ao.html
214
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Atomic Orbitals</title>
|
<title>Atomic Orbitals</title>
|
||||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcd8e0f5">1. Introduction</a></li>
|
<li><a href="#org63be469">1. Introduction</a></li>
|
||||||
<li><a href="#org9ed768f">2. Context</a>
|
<li><a href="#orgfc83978">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9e4a4f9">2.1. Constant data</a>
|
<li><a href="#org71da153">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a16b99">2.1.1. Initialization functions</a>
|
<li><a href="#orgaf5ad30">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga33ae64">2.1.1.1. C interface</a></li>
|
<li><a href="#org54c3c39">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#orgd5e0334">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org5e6fdd9">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgad05e98">2.1.2. Access functions</a>
|
<li><a href="#orga5eecb7">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8af3309">2.1.2.1. C interface</a></li>
|
<li><a href="#org7b5f91e">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#orged47ccd">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#org5a39a73">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1b584d7">2.2. Computed data</a>
|
<li><a href="#org7676662">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgafbf05a">2.2.1. After initialization</a></li>
|
<li><a href="#org6df12f1">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#org9ef3cb1">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#orgae983da">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#orgcb9feec">2.2.3. Access functions</a></li>
|
<li><a href="#org1a879d9">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0cbcb1d">3. Radial part</a>
|
<li><a href="#org8555f78">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1dc8a97">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#orgb946015">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#orgbe6af66">3.2. Computation of primitives</a></li>
|
<li><a href="#org9ca4d03">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org0d46426">3.3. Computation of shells</a></li>
|
<li><a href="#org69f430c">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb0b63ea">4. Polynomial part</a>
|
<li><a href="#org85753f5">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdda94aa">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#org3179ec6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#org999239f">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#org713ab83">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0e60ff9">5. Combining radial and polynomial parts</a>
|
<li><a href="#org1f91c8e">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcebd12a">5.1. Values only</a>
|
<li><a href="#org08781e3">5.1. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org24970ef">5.1.1. Unoptimized version</a></li>
|
<li><a href="#org47efe8b">5.1.1. Unoptimized version</a></li>
|
||||||
<li><a href="#org7b9f774">5.1.2. HPC version</a></li>
|
<li><a href="#orgf284ccb">5.1.2. HPC version</a></li>
|
||||||
<li><a href="#org9ab7520">5.1.3. Interfaces</a></li>
|
<li><a href="#org2a5ed4a">5.1.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org94f5d26">5.2. Value, gradients, Laplacian</a>
|
<li><a href="#org05740ce">5.2. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org32aa1de">5.2.1. Reference version</a></li>
|
<li><a href="#org172fe33">5.2.1. Reference version</a></li>
|
||||||
<li><a href="#orgae2d61c">5.2.2. HPC version</a></li>
|
<li><a href="#orgcbd832e">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#orgc42a3c5">5.2.3. Interfaces</a></li>
|
<li><a href="#org16f9e39">5.2.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcd8e0f5" class="outline-2">
|
<div id="outline-container-org63be469" class="outline-2">
|
||||||
<h2 id="orgcd8e0f5"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org63be469"><span class="section-number-2">1</span> Introduction</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9ed768f" class="outline-2">
|
<div id="outline-container-orgfc83978" class="outline-2">
|
||||||
<h2 id="org9ed768f"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="orgfc83978"><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-org9e4a4f9" class="outline-3">
|
<div id="outline-container-org71da153" class="outline-3">
|
||||||
<h3 id="org9e4a4f9"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org71da153"><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="orga4ac75d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org19484bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -677,7 +677,7 @@ we have:
|
|||||||
type = 'G'
|
type = 'G'
|
||||||
shell_num = 12
|
shell_num = 12
|
||||||
prim_num = 20
|
prim_num = 20
|
||||||
ao_num = 38
|
ao_num = 30
|
||||||
|
|
||||||
nucleus_index = [0 , 6]
|
nucleus_index = [0 , 6]
|
||||||
|
|
||||||
@ -709,7 +709,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org943f6e4"><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="orgc4a69fa"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||||
|
|
||||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="org3656c9c"><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="org8e1d94e"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||||
|
|
||||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a16b99" class="outline-4">
|
<div id="outline-container-orgaf5ad30" class="outline-4">
|
||||||
<h4 id="org0a16b99"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="orgaf5ad30"><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="#org9ed768f">2</a>.
|
equal of larger than the value given in the table of section <a href="#orgfc83978">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga33ae64" class="outline-5">
|
<div id="outline-container-org54c3c39" class="outline-5">
|
||||||
<h5 id="orga33ae64"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="org54c3c39"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-1">
|
<div class="outline-text-5" id="text-2-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -918,8 +918,8 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd5e0334" class="outline-5">
|
<div id="outline-container-org5e6fdd9" class="outline-5">
|
||||||
<h5 id="orgd5e0334"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org5e6fdd9"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-1-2">
|
<div class="outline-text-5" id="text-2-1-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1102,17 +1102,17 @@ called.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgad05e98" class="outline-4">
|
<div id="outline-container-orga5eecb7" class="outline-4">
|
||||||
<h4 id="orgad05e98"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="orga5eecb7"><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="#org9ed768f">2</a>.
|
equal of larger than the value given in the table of section <a href="#orgfc83978">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8af3309" class="outline-5">
|
<div id="outline-container-org7b5f91e" class="outline-5">
|
||||||
<h5 id="org8af3309"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="org7b5f91e"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-1">
|
<div class="outline-text-5" id="text-2-1-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orged47ccd" class="outline-5">
|
<div id="outline-container-org5a39a73" class="outline-5">
|
||||||
<h5 id="orged47ccd"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="org5a39a73"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-2-2">
|
<div class="outline-text-5" id="text-2-1-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1b584d7" class="outline-3">
|
<div id="outline-container-org7676662" class="outline-3">
|
||||||
<h3 id="org1b584d7"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org7676662"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following data is computed as described in the next sections:
|
The following data is computed as described in the next sections:
|
||||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgafbf05a" class="outline-4">
|
<div id="outline-container-org6df12f1" class="outline-4">
|
||||||
<h4 id="orgafbf05a"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org6df12f1"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<p>
|
<p>
|
||||||
When the basis set is completely entered, extra data structures may be
|
When the basis set is completely entered, extra data structures may be
|
||||||
@ -1510,8 +1510,8 @@ the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9ef3cb1" class="outline-4">
|
<div id="outline-container-orgae983da" class="outline-4">
|
||||||
<h4 id="org9ef3cb1"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="orgae983da"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<p>
|
<p>
|
||||||
For faster access, we provide extra arrays for the shell information as:
|
For faster access, we provide extra arrays for the shell information as:
|
||||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcb9feec" class="outline-4">
|
<div id="outline-container-org1a879d9" class="outline-4">
|
||||||
<h4 id="orgcb9feec"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="org1a879d9"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
|||||||
<p>
|
<p>
|
||||||
Returns the array of values, gradients an Laplacian of primitive
|
Returns the array of values, gradients an Laplacian of primitive
|
||||||
basis functions evaluated at the current coordinates.
|
basis functions evaluated at the current coordinates.
|
||||||
See section <a href="#orgbe6af66">3.2</a>.
|
See section <a href="#org9ca4d03">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1568,7 +1568,7 @@ See section <a href="#orgbe6af66">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="#org0d46426">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#org69f430c">3.3</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org0d46426">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="#org0e60ff9">5</a>.
|
See section <a href="#org1f91c8e">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
Returns the array of values of the atomic orbitals evaluated at
|
Returns the array of values of the atomic orbitals evaluated at
|
||||||
the current coordinates. See section <a href="#org0e60ff9">5</a>.
|
the current coordinates. See section <a href="#org1f91c8e">5</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0cbcb1d" class="outline-2">
|
<div id="outline-container-org8555f78" class="outline-2">
|
||||||
<h2 id="org0cbcb1d"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="org8555f78"><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-org1dc8a97" class="outline-3">
|
<div id="outline-container-orgb946015" class="outline-3">
|
||||||
<h3 id="org1dc8a97"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="orgb946015"><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
|
||||||
@ -1802,10 +1802,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbe6af66" class="outline-3">
|
<div id="outline-container-org9ca4d03" class="outline-3">
|
||||||
<h3 id="orgbe6af66"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org9ca4d03"><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="org6a3aa4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3e91366" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1964,10 +1964,10 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0d46426" class="outline-3">
|
<div id="outline-container-org69f430c" class="outline-3">
|
||||||
<h3 id="org0d46426"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="org69f430c"><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="org1821230" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4f4149c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2219,8 +2219,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb0b63ea" class="outline-2">
|
<div id="outline-container-org85753f5" class="outline-2">
|
||||||
<h2 id="orgb0b63ea"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="org85753f5"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
Going from the atomic basis set to AOs implies a systematic
|
Going from the atomic basis set to AOs implies a systematic
|
||||||
@ -2240,8 +2240,8 @@ 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-orgdda94aa" class="outline-3">
|
<div id="outline-container-org3179ec6" class="outline-3">
|
||||||
<h3 id="orgdda94aa"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="org3179ec6"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org6ea887f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0cd170f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2391,8 +2391,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org999239f" class="outline-3">
|
<div id="outline-container-org713ab83" class="outline-3">
|
||||||
<h3 id="org999239f"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org713ab83"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||||
<div class="outline-text-3" id="text-4-2">
|
<div class="outline-text-3" id="text-4-2">
|
||||||
<p>
|
<p>
|
||||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||||
@ -2437,7 +2437,7 @@ 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="orgad8e9eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6c645bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3216,18 +3216,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0e60ff9" class="outline-2">
|
<div id="outline-container-org1f91c8e" class="outline-2">
|
||||||
<h2 id="org0e60ff9"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="org1f91c8e"><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-orgcebd12a" class="outline-3">
|
<div id="outline-container-org08781e3" class="outline-3">
|
||||||
<h3 id="orgcebd12a"><span class="section-number-3">5.1</span> Values only</h3>
|
<h3 id="org08781e3"><span class="section-number-3">5.1</span> Values only</h3>
|
||||||
<div class="outline-text-3" id="text-5-1">
|
<div class="outline-text-3" id="text-5-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org24970ef" class="outline-4">
|
<div id="outline-container-org47efe8b" class="outline-4">
|
||||||
<h4 id="org24970ef"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
<h4 id="org47efe8b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-1">
|
<div class="outline-text-4" id="text-5-1-1">
|
||||||
<table id="orge2c494c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org9fe9a7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3463,10 +3463,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7b9f774" class="outline-4">
|
<div id="outline-container-orgf284ccb" class="outline-4">
|
||||||
<h4 id="org7b9f774"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
<h4 id="orgf284ccb"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-2">
|
<div class="outline-text-4" id="text-5-1-2">
|
||||||
<table id="org453f039" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgcf982f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3624,8 +3624,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9ab7520" class="outline-4">
|
<div id="outline-container-org2a5ed4a" class="outline-4">
|
||||||
<h4 id="org9ab7520"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
<h4 id="org2a5ed4a"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-1-3">
|
<div class="outline-text-4" id="text-5-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||||
@ -3674,14 +3674,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org94f5d26" class="outline-3">
|
<div id="outline-container-org05740ce" class="outline-3">
|
||||||
<h3 id="org94f5d26"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
<h3 id="org05740ce"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-5-2">
|
<div class="outline-text-3" id="text-5-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org32aa1de" class="outline-4">
|
<div id="outline-container-org172fe33" class="outline-4">
|
||||||
<h4 id="org32aa1de"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
<h4 id="org172fe33"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-1">
|
<div class="outline-text-4" id="text-5-2-1">
|
||||||
<table id="org04b84b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4c8189e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -3946,10 +3946,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgae2d61c" class="outline-4">
|
<div id="outline-container-orgcbd832e" class="outline-4">
|
||||||
<h4 id="orgae2d61c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="orgcbd832e"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-2">
|
<div class="outline-text-4" id="text-5-2-2">
|
||||||
<table id="org3641278" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1c82f77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -4108,8 +4108,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgc42a3c5" class="outline-4">
|
<div id="outline-container-org16f9e39" class="outline-4">
|
||||||
<h4 id="orgc42a3c5"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="org16f9e39"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||||
<div class="outline-text-4" id="text-5-2-3">
|
<div class="outline-text-4" id="text-5-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||||
@ -4161,7 +4161,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</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>
|
||||||
|
|||||||
178
qmckl_blas.html
178
qmckl_blas.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>BLAS functions</title>
|
<title>BLAS functions</title>
|
||||||
@ -346,55 +346,55 @@ 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="#org5fabe31">-</a></li>
|
<li><a href="#org32c186a">-</a></li>
|
||||||
<li><a href="#org3f2f430">1. Data types</a>
|
<li><a href="#org1afca3d">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org70ea424">1.1. Vector</a></li>
|
<li><a href="#org9d3369c">1.1. Vector</a></li>
|
||||||
<li><a href="#org5de2d59">1.2. Matrix</a></li>
|
<li><a href="#org70c4ade">1.2. Matrix</a></li>
|
||||||
<li><a href="#orgaaeb93e">1.3. Tensor</a></li>
|
<li><a href="#org92a7eb6">1.3. Tensor</a></li>
|
||||||
<li><a href="#org7543a95">1.4. Reshaping</a>
|
<li><a href="#orgd2b5979">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf0f05bf">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#org351f18b">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#orgb168fa1">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#orgc2710df">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org48eacb2">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org2d64f4b">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#org6a7880f">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#org2854157">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#org51316a6">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#orgf0b3422">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#orgdf5ee83">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#org76c789b">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9bfd36d">1.5. Access macros</a></li>
|
<li><a href="#orgc8176be">1.5. Access macros</a></li>
|
||||||
<li><a href="#orgc21e84e">1.6. Set all elements</a>
|
<li><a href="#org8db08ed">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org268a89c">1.6.1. Vector</a></li>
|
<li><a href="#org7a7340c">1.6.1. Vector</a></li>
|
||||||
<li><a href="#orgae8e0cf">1.6.2. Matrix</a></li>
|
<li><a href="#org4bcbc20">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#org9da46db">1.6.3. Tensor</a></li>
|
<li><a href="#orgd10b279">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5493438">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#org331586d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#org40cc8f1">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#org73bb117">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4b927eb">2. Matrix operations</a>
|
<li><a href="#org7f5dac3">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb92cb18">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#orgd36f430">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#org47612d5">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#orga9b072f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#org8f7b302">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#org35469cd">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#orga747721">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org1aeb42b">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#org1ddfc62">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#org19a089e">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2ec116b">2.5.1. C interface</a></li>
|
<li><a href="#org9f8a6a9">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org548ba10">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#org58e436a">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5fabe31" class="outline-2">
|
<div id="outline-container-org32c186a" class="outline-2">
|
||||||
<h2 id="org5fabe31">-</h2>
|
<h2 id="org32c186a">-</h2>
|
||||||
<div class="outline-text-2" id="text-org5fabe31">
|
<div class="outline-text-2" id="text-org32c186a">
|
||||||
<p>
|
<p>
|
||||||
Basic linear algebra data types and operations are described in this file.
|
Basic linear algebra data types and operations are described in this file.
|
||||||
The data types are private, so that HPC implementations can use
|
The data types are private, so that HPC implementations can use
|
||||||
@ -408,12 +408,12 @@ are not intended to be passed to external codes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3f2f430" class="outline-2">
|
<div id="outline-container-org1afca3d" class="outline-2">
|
||||||
<h2 id="org3f2f430"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="org1afca3d"><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-org70ea424" class="outline-3">
|
<div id="outline-container-org9d3369c" class="outline-3">
|
||||||
<h3 id="org70ea424"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="org9d3369c"><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">
|
||||||
|
|
||||||
@ -467,8 +467,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5de2d59" class="outline-3">
|
<div id="outline-container-org70c4ade" class="outline-3">
|
||||||
<h3 id="org5de2d59"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="org70c4ade"><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">
|
||||||
|
|
||||||
@ -528,8 +528,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaaeb93e" class="outline-3">
|
<div id="outline-container-org92a7eb6" class="outline-3">
|
||||||
<h3 id="orgaaeb93e"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="org92a7eb6"><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">
|
||||||
|
|
||||||
@ -596,16 +596,16 @@ is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7543a95" class="outline-3">
|
<div id="outline-container-orgd2b5979" class="outline-3">
|
||||||
<h3 id="org7543a95"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="orgd2b5979"><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-orgf0f05bf" class="outline-4">
|
<div id="outline-container-org351f18b" class="outline-4">
|
||||||
<h4 id="orgf0f05bf"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="org351f18b"><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>
|
||||||
@ -621,8 +621,8 @@ Reshapes a vector into a matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb168fa1" class="outline-4">
|
<div id="outline-container-orgc2710df" class="outline-4">
|
||||||
<h4 id="orgb168fa1"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="orgc2710df"><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>
|
||||||
@ -638,8 +638,8 @@ Reshapes a vector into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org48eacb2" class="outline-4">
|
<div id="outline-container-org2d64f4b" class="outline-4">
|
||||||
<h4 id="org48eacb2"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org2d64f4b"><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>
|
||||||
@ -653,8 +653,8 @@ Reshapes a matrix into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6a7880f" class="outline-4">
|
<div id="outline-container-org2854157" class="outline-4">
|
||||||
<h4 id="org6a7880f"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="org2854157"><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>
|
||||||
@ -670,8 +670,8 @@ Reshapes a matrix into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51316a6" class="outline-4">
|
<div id="outline-container-orgf0b3422" class="outline-4">
|
||||||
<h4 id="org51316a6"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="orgf0b3422"><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>
|
||||||
@ -685,8 +685,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdf5ee83" class="outline-4">
|
<div id="outline-container-org76c789b" class="outline-4">
|
||||||
<h4 id="orgdf5ee83"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="org76c789b"><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>
|
||||||
@ -703,8 +703,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9bfd36d" class="outline-3">
|
<div id="outline-container-orgc8176be" class="outline-3">
|
||||||
<h3 id="org9bfd36d"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="orgc8176be"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
Macros are provided to ease the access to vectors, matrices and
|
Macros are provided to ease the access to vectors, matrices and
|
||||||
@ -729,12 +729,12 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc21e84e" class="outline-3">
|
<div id="outline-container-org8db08ed" class="outline-3">
|
||||||
<h3 id="orgc21e84e"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="org8db08ed"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||||
<div class="outline-text-3" id="text-1-6">
|
<div class="outline-text-3" id="text-1-6">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org268a89c" class="outline-4">
|
<div id="outline-container-org7a7340c" class="outline-4">
|
||||||
<h4 id="org268a89c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="org7a7340c"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-1">
|
<div class="outline-text-4" id="text-1-6-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -744,8 +744,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgae8e0cf" class="outline-4">
|
<div id="outline-container-org4bcbc20" class="outline-4">
|
||||||
<h4 id="orgae8e0cf"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="org4bcbc20"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-2">
|
<div class="outline-text-4" id="text-1-6-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -755,8 +755,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9da46db" class="outline-4">
|
<div id="outline-container-orgd10b279" class="outline-4">
|
||||||
<h4 id="org9da46db"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="orgd10b279"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-3">
|
<div class="outline-text-4" id="text-1-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -767,8 +767,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5493438" class="outline-3">
|
<div id="outline-container-org331586d" class="outline-3">
|
||||||
<h3 id="org5493438"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="org331586d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -850,8 +850,8 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org40cc8f1" class="outline-3">
|
<div id="outline-container-org73bb117" class="outline-3">
|
||||||
<h3 id="org40cc8f1"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="org73bb117"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-8">
|
<div class="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -875,12 +875,12 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4b927eb" class="outline-2">
|
<div id="outline-container-org7f5dac3" class="outline-2">
|
||||||
<h2 id="org4b927eb"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org7f5dac3"><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-orgb92cb18" class="outline-3">
|
<div id="outline-container-orgd36f430" class="outline-3">
|
||||||
<h3 id="orgb92cb18"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="orgd36f430"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication with a BLAS interface:
|
Matrix multiplication with a BLAS interface:
|
||||||
@ -892,7 +892,7 @@ Matrix multiplication with a BLAS interface:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org6e7b2a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge23451b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1051,8 +1051,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org47612d5" class="outline-3">
|
<div id="outline-container-orga9b072f" class="outline-3">
|
||||||
<h3 id="org47612d5"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="orga9b072f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||||
@ -1061,7 +1061,7 @@ are required primarily for the Python API, where compatibility with
|
|||||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org2bf3db9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4bd2809" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1247,8 +1247,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8f7b302" class="outline-3">
|
<div id="outline-container-org35469cd" class="outline-3">
|
||||||
<h3 id="org8f7b302"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="org35469cd"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||||
@ -1260,7 +1260,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgb434f74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgeb18fd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1354,8 +1354,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga747721" class="outline-3">
|
<div id="outline-container-org1aeb42b" class="outline-3">
|
||||||
<h3 id="orga747721"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org1aeb42b"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||||
@ -1373,7 +1373,7 @@ 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="org7b71a29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2c85482" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1569,8 +1569,8 @@ determinant with the inverse:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1ddfc62" class="outline-3">
|
<div id="outline-container-org19a089e" class="outline-3">
|
||||||
<h3 id="org1ddfc62"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="org19a089e"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||||
@ -1580,7 +1580,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
|
|
||||||
<table id="orge6ebb7c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0731b7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1702,13 +1702,13 @@ LAPACK library.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2ec116b" class="outline-4">
|
<div id="outline-container-org9f8a6a9" class="outline-4">
|
||||||
<h4 id="org2ec116b"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="org9f8a6a9"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org548ba10" class="outline-3">
|
<div id="outline-container-org58e436a" class="outline-3">
|
||||||
<h3 id="org548ba10"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="org58e436a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||||
@ -1771,7 +1771,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Context</title>
|
<title>Context</title>
|
||||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd76c41a">1. Context handling</a>
|
<li><a href="#orgd5db7cd">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org264c82b">1.1. Data structure</a></li>
|
<li><a href="#org3496fae">1.1. Data structure</a></li>
|
||||||
<li><a href="#org4f816e8">1.2. Creation</a></li>
|
<li><a href="#orga7809df">1.2. Creation</a></li>
|
||||||
<li><a href="#org55933f2">1.3. Locking</a></li>
|
<li><a href="#orgc8af23d">1.3. Locking</a></li>
|
||||||
<li><a href="#org58d25b0">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org2b29af7">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org0dd27dc">1.5. Destroy</a></li>
|
<li><a href="#orgb1c2e09">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd76c41a" class="outline-2">
|
<div id="outline-container-orgd5db7cd" class="outline-2">
|
||||||
<h2 id="orgd76c41a"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="orgd5db7cd"><span class="section-number-2">1</span> Context handling</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The context variable is a handle for the state of the library,
|
The context variable is a handle for the state of the library,
|
||||||
@ -351,7 +351,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org8aa7c4b"><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="orgf76a470"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org264c82b" class="outline-3">
|
<div id="outline-container-org3496fae" class="outline-3">
|
||||||
<h3 id="org264c82b"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org3496fae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
The qmckl<sub>extra</sub> pointer lets the other implementation of the library
|
||||||
@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
When a new element is added to the context, the functions
|
When a new element is added to the context, the functions
|
||||||
<a href="#org4f816e8"><code>qmckl_context_create</code></a> <a href="#org0dd27dc"><code>qmckl_context_destroy</code></a> and <a href="#org58d25b0"><code>qmckl_context_copy</code></a>
|
<a href="#orga7809df"><code>qmckl_context_create</code></a> <a href="#orgb1c2e09"><code>qmckl_context_destroy</code></a> and <a href="#org2b29af7"><code>qmckl_context_copy</code></a>
|
||||||
should be updated in order to make deep copies.
|
should be updated in order to make deep copies.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4f816e8" class="outline-3">
|
<div id="outline-container-orga7809df" class="outline-3">
|
||||||
<h3 id="org4f816e8"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orga7809df"><span class="section-number-3">1.2</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||||
@ -445,8 +445,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org55933f2" class="outline-3">
|
<div id="outline-container-orgc8af23d" class="outline-3">
|
||||||
<h3 id="org55933f2"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="orgc8af23d"><span class="section-number-3">1.3</span> Locking</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
For thread safety, the context may be locked/unlocked. The lock is
|
For thread safety, the context may be locked/unlocked. The lock is
|
||||||
@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org58d25b0" class="outline-3">
|
<div id="outline-container-org2b29af7" class="outline-3">
|
||||||
<h3 id="org58d25b0"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org2b29af7"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||||
@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0dd27dc" class="outline-3">
|
<div id="outline-container-orgb1c2e09" class="outline-3">
|
||||||
<h3 id="org0dd27dc"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="orgb1c2e09"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:18 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Slater Determinant</title>
|
<title>Slater Determinant</title>
|
||||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0d82eb7">1. Context</a>
|
<li><a href="#org5fa153b">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8e74bad">1.1. Data structure</a></li>
|
<li><a href="#orgfd56a34">1.1. Data structure</a></li>
|
||||||
<li><a href="#org9e2bc67">1.2. Access functions</a></li>
|
<li><a href="#org421b2c5">1.2. Access functions</a></li>
|
||||||
<li><a href="#org2380a42">1.3. Initialization functions</a></li>
|
<li><a href="#org7924574">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org669bd27">1.4. Fortran Interfaces</a></li>
|
<li><a href="#org398d128">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#orgd0bb99d">1.5. Test</a></li>
|
<li><a href="#org26b6020">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org59259a4">2. Computation</a>
|
<li><a href="#orgba48239">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7ff6587">2.1. Determinant matrix</a>
|
<li><a href="#orgbfbe848">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org4d1de58">2.1.1. Get</a></li>
|
<li><a href="#orga7cfe85">2.1.1. Get</a></li>
|
||||||
<li><a href="#orgc8c5aa0">2.1.2. Provide</a></li>
|
<li><a href="#org67f1729">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org5588341">2.1.3. Compute alpha</a></li>
|
<li><a href="#orge4baecc">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#org827646b">2.1.4. Compute beta</a></li>
|
<li><a href="#org6682b75">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org2bee40a">2.1.5. Test</a></li>
|
<li><a href="#org5c525a9">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc651bce">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#org1ee22ed">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3fdc04b">2.2.1. Get</a></li>
|
<li><a href="#org60635c6">2.2.1. Get</a></li>
|
||||||
<li><a href="#org2be2eed">2.2.2. Provide</a></li>
|
<li><a href="#orgf0b5130">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org62200bf">2.2.3. Compute alpha</a></li>
|
<li><a href="#org1ea0d08">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgaca2b7d">2.2.4. Compute beta</a></li>
|
<li><a href="#org746ce4e">2.2.4. Compute beta</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0d82eb7" class="outline-2">
|
<div id="outline-container-org5fa153b" class="outline-2">
|
||||||
<h2 id="org0d82eb7"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org5fa153b"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -535,8 +535,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8e74bad" class="outline-3">
|
<div id="outline-container-orgfd56a34" class="outline-3">
|
||||||
<h3 id="org8e74bad"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgfd56a34"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||||
@ -604,8 +604,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e2bc67" class="outline-3">
|
<div id="outline-container-org421b2c5" class="outline-3">
|
||||||
<h3 id="org9e2bc67"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org421b2c5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the slater determinants have been provided, the following
|
When all the data for the slater determinants have been provided, the following
|
||||||
@ -619,8 +619,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2380a42" class="outline-3">
|
<div id="outline-container-org7924574" class="outline-3">
|
||||||
<h3 id="org2380a42"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org7924574"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org669bd27" class="outline-3">
|
<div id="outline-container-org398d128" class="outline-3">
|
||||||
<h3 id="org669bd27"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="org398d128"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd0bb99d" class="outline-3">
|
<div id="outline-container-org26b6020" class="outline-3">
|
||||||
<h3 id="orgd0bb99d"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org26b6020"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org59259a4" class="outline-2">
|
<div id="outline-container-orgba48239" class="outline-2">
|
||||||
<h2 id="org59259a4"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgba48239"><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-org7ff6587" class="outline-3">
|
<div id="outline-container-orgbfbe848" class="outline-3">
|
||||||
<h3 id="org7ff6587"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="orgbfbe848"><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-org4d1de58" class="outline-4">
|
<div id="outline-container-orga7cfe85" class="outline-4">
|
||||||
<h4 id="org4d1de58"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orga7cfe85"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc8c5aa0" class="outline-4">
|
<div id="outline-container-org67f1729" class="outline-4">
|
||||||
<h4 id="orgc8c5aa0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org67f1729"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5588341" class="outline-4">
|
<div id="outline-container-orge4baecc" class="outline-4">
|
||||||
<h4 id="org5588341"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="orge4baecc"><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="org4e8206b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge088e54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org827646b" class="outline-4">
|
<div id="outline-container-org6682b75" class="outline-4">
|
||||||
<h4 id="org827646b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="org6682b75"><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="org5746cce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org53578c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2bee40a" class="outline-4">
|
<div id="outline-container-org5c525a9" class="outline-4">
|
||||||
<h4 id="org2bee40a"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="org5c525a9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc651bce" class="outline-3">
|
<div id="outline-container-org1ee22ed" class="outline-3">
|
||||||
<h3 id="orgc651bce"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="org1ee22ed"><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-org3fdc04b" class="outline-4">
|
<div id="outline-container-org60635c6" class="outline-4">
|
||||||
<h4 id="org3fdc04b"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org60635c6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2be2eed" class="outline-4">
|
<div id="outline-container-orgf0b5130" class="outline-4">
|
||||||
<h4 id="org2be2eed"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgf0b5130"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org62200bf" class="outline-4">
|
<div id="outline-container-org1ea0d08" class="outline-4">
|
||||||
<h4 id="org62200bf"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="org1ea0d08"><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="org89b6734" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb4a6337" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgaca2b7d" class="outline-4">
|
<div id="outline-container-org746ce4e" class="outline-4">
|
||||||
<h4 id="orgaca2b7d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="org746ce4e"><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="orgf48356d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org90f6a3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:18</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Inter-particle distances</title>
|
<title>Inter-particle distances</title>
|
||||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org66cc2bd">1. Squared distance</a>
|
<li><a href="#org240327a">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org86d8cde">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#orgd49398f">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb169a8e">1.1.1. Performance</a></li>
|
<li><a href="#org2c651e8">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2051763">2. Distance</a>
|
<li><a href="#org02973d9">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8eda001">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org23352ea">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org56fa4e0">2.1.1. Requirements</a></li>
|
<li><a href="#org92920c9">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org7d3d4e7">2.1.2. C header</a></li>
|
<li><a href="#orgc903bb3">2.1.2. C header</a></li>
|
||||||
<li><a href="#org5571efc">2.1.3. Source</a></li>
|
<li><a href="#org518686b">2.1.3. Source</a></li>
|
||||||
<li><a href="#orga4834f2">2.1.4. Performance</a></li>
|
<li><a href="#org1d79c88">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgfabd84a">3. Rescaled Distance</a>
|
<li><a href="#orgb2470ab">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga92df9b">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#org2e505b4">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge92e499">3.1.1. Requirements</a></li>
|
<li><a href="#org7b3cf29">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org73ae9a9">3.1.2. C header</a></li>
|
<li><a href="#org17af015">3.1.2. C header</a></li>
|
||||||
<li><a href="#org6784d6f">3.1.3. Source</a></li>
|
<li><a href="#orga764563">3.1.3. Source</a></li>
|
||||||
<li><a href="#org1c13157">3.1.4. Performance</a></li>
|
<li><a href="#orgc7fbf56">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga58ebf5">4. Rescaled Distance Derivatives</a>
|
<li><a href="#orgdd0faf7">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org64aaec7">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
<li><a href="#org9bc19e0">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-org66cc2bd" class="outline-2">
|
<div id="outline-container-org240327a" class="outline-2">
|
||||||
<h2 id="org66cc2bd"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org240327a"><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-org86d8cde" class="outline-3">
|
<div id="outline-container-orgd49398f" class="outline-3">
|
||||||
<h3 id="org86d8cde"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="orgd49398f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||||
@ -406,7 +406,7 @@ between all pairs of points in two sets, one point within each set:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orged46e70" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7c3823e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -672,8 +672,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb169a8e" class="outline-4">
|
<div id="outline-container-org2c651e8" class="outline-4">
|
||||||
<h4 id="orgb169a8e"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="org2c651e8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||||
@ -683,12 +683,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2051763" class="outline-2">
|
<div id="outline-container-org02973d9" class="outline-2">
|
||||||
<h2 id="org2051763"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="org02973d9"><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-org8eda001" class="outline-3">
|
<div id="outline-container-org23352ea" class="outline-3">
|
||||||
<h3 id="org8eda001"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org23352ea"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org79cac72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org51b1bc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org56fa4e0" class="outline-4">
|
<div id="outline-container-org92920c9" class="outline-4">
|
||||||
<h4 id="org56fa4e0"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org92920c9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7d3d4e7" class="outline-4">
|
<div id="outline-container-orgc903bb3" class="outline-4">
|
||||||
<h4 id="org7d3d4e7"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orgc903bb3"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5571efc" class="outline-4">
|
<div id="outline-container-org518686b" class="outline-4">
|
||||||
<h4 id="org5571efc"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="org518686b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||||
@ -1015,8 +1015,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga4834f2" class="outline-4">
|
<div id="outline-container-org1d79c88" class="outline-4">
|
||||||
<h4 id="orga4834f2"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org1d79c88"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1026,12 +1026,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfabd84a" class="outline-2">
|
<div id="outline-container-orgb2470ab" class="outline-2">
|
||||||
<h2 id="orgfabd84a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="orgb2470ab"><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-orga92df9b" class="outline-3">
|
<div id="outline-container-org2e505b4" class="outline-3">
|
||||||
<h3 id="orga92df9b"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="org2e505b4"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||||
@ -1049,7 +1049,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org1d1a263" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org305329d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1157,8 +1157,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge92e499" class="outline-4">
|
<div id="outline-container-org7b3cf29" class="outline-4">
|
||||||
<h4 id="orge92e499"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org7b3cf29"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1176,8 +1176,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org73ae9a9" class="outline-4">
|
<div id="outline-container-org17af015" class="outline-4">
|
||||||
<h4 id="org73ae9a9"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org17af015"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||||
@ -1198,8 +1198,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6784d6f" class="outline-4">
|
<div id="outline-container-orga764563" class="outline-4">
|
||||||
<h4 id="org6784d6f"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="orga764563"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||||
@ -1369,8 +1369,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1c13157" class="outline-4">
|
<div id="outline-container-orgc7fbf56" class="outline-4">
|
||||||
<h4 id="org1c13157"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="orgc7fbf56"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1379,12 +1379,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orga58ebf5" class="outline-2">
|
<div id="outline-container-orgdd0faf7" class="outline-2">
|
||||||
<h2 id="orga58ebf5"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="orgdd0faf7"><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-org64aaec7" class="outline-3">
|
<div id="outline-container-org9bc19e0" class="outline-3">
|
||||||
<h3 id="org64aaec7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
<h3 id="org9bc19e0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||||
@ -1451,7 +1451,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
|||||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org665cd3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4c26bde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1789,7 +1789,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Electrons</title>
|
<title>Electrons</title>
|
||||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgab2fbba">1. Context</a>
|
<li><a href="#org76ff0c2">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org773cf64">1.1. Data structure</a></li>
|
<li><a href="#orgd13c1d9">1.1. Data structure</a></li>
|
||||||
<li><a href="#org2e3a146">1.2. Initialization functions</a></li>
|
<li><a href="#org758bd16">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org7750ca9">1.3. Access functions</a>
|
<li><a href="#orga92f31a">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7a5b413">1.3.1. Number of electrons</a></li>
|
<li><a href="#orgaa93dba">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org7aa8a39">1.3.2. Number of walkers</a></li>
|
<li><a href="#orgb52d57f">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#org9e6e20e">1.3.3. Electron coordinates</a></li>
|
<li><a href="#org7610403">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga8ad272">1.4. Test</a></li>
|
<li><a href="#orga3ab150">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org93acc59">2. Computation</a>
|
<li><a href="#orgbe1ac06">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7722ffd">2.1. Electron-electron distances</a>
|
<li><a href="#orgc108877">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd568b3f">2.1.1. Get</a></li>
|
<li><a href="#org8f78cd9">2.1.1. Get</a></li>
|
||||||
<li><a href="#org862777d">2.1.2. Compute</a></li>
|
<li><a href="#org196007b">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgd740985">2.1.3. Test</a></li>
|
<li><a href="#org53601ff">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0ac5d1f">2.2. Electron-electron potential</a>
|
<li><a href="#org42cde2c">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc556fb9">2.2.1. Get</a></li>
|
<li><a href="#orgb275ed8">2.2.1. Get</a></li>
|
||||||
<li><a href="#org7bcab7c">2.2.2. Compute</a></li>
|
<li><a href="#orge87f4c7">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org24965a7">2.2.3. Test</a></li>
|
<li><a href="#orgab1a625">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org524eb62">2.3. Electron-nucleus distances</a>
|
<li><a href="#org4f950c6">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0f1e180">2.3.1. Get</a></li>
|
<li><a href="#orgfb8689d">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgf2f38ee">2.3.2. Compute</a></li>
|
<li><a href="#org7ad3997">2.3.2. Compute</a></li>
|
||||||
<li><a href="#orgbea0762">2.3.3. Test</a></li>
|
<li><a href="#org6b94ad3">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org56eb133">2.4. Electron-nucleus potential</a>
|
<li><a href="#org0ef3e0c">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org03e13b9">2.4.1. Get</a></li>
|
<li><a href="#orgc58fd1c">2.4.1. Get</a></li>
|
||||||
<li><a href="#org73060dd">2.4.2. Compute</a></li>
|
<li><a href="#org77ae89c">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org4c24665">2.4.3. Test</a></li>
|
<li><a href="#org67a5d34">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3de8a18">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org792ce39">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgab2fbba" class="outline-2">
|
<div id="outline-container-org76ff0c2" class="outline-2">
|
||||||
<h2 id="orgab2fbba"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org76ff0c2"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -539,8 +539,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org773cf64" class="outline-3">
|
<div id="outline-container-orgd13c1d9" class="outline-3">
|
||||||
<h3 id="org773cf64"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgd13c1d9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -609,8 +609,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e3a146" class="outline-3">
|
<div id="outline-container-org758bd16" class="outline-3">
|
||||||
<h3 id="org2e3a146"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org758bd16"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To set the data relative to the electrons in the context, the
|
To set the data relative to the electrons in the context, the
|
||||||
@ -683,8 +683,8 @@ in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7750ca9" class="outline-3">
|
<div id="outline-container-orga92f31a" class="outline-3">
|
||||||
<h3 id="org7750ca9"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="orga92f31a"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||||
@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7a5b413" class="outline-4">
|
<div id="outline-container-orgaa93dba" class="outline-4">
|
||||||
<h4 id="org7a5b413"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="orgaa93dba"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7aa8a39" class="outline-4">
|
<div id="outline-container-orgb52d57f" class="outline-4">
|
||||||
<h4 id="org7aa8a39"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="orgb52d57f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-2">
|
<div class="outline-text-4" id="text-1-3-2">
|
||||||
<p>
|
<p>
|
||||||
A walker is a set of electron coordinates that are arguments of
|
A walker is a set of electron coordinates that are arguments of
|
||||||
@ -710,8 +710,8 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9e6e20e" class="outline-4">
|
<div id="outline-container-org7610403" class="outline-4">
|
||||||
<h4 id="org9e6e20e"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="org7610403"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-3">
|
<div class="outline-text-4" id="text-1-3-3">
|
||||||
<p>
|
<p>
|
||||||
Returns the current electron coordinates. The pointer is assumed
|
Returns the current electron coordinates. The pointer is assumed
|
||||||
@ -761,8 +761,8 @@ current points.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga8ad272" class="outline-3">
|
<div id="outline-container-orga3ab150" class="outline-3">
|
||||||
<h3 id="orga8ad272"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="orga3ab150"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org93acc59" class="outline-2">
|
<div id="outline-container-orgbe1ac06" class="outline-2">
|
||||||
<h2 id="org93acc59"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgbe1ac06"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -855,12 +855,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7722ffd" class="outline-3">
|
<div id="outline-container-orgc108877" class="outline-3">
|
||||||
<h3 id="org7722ffd"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="orgc108877"><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-orgd568b3f" class="outline-4">
|
<div id="outline-container-org8f78cd9" class="outline-4">
|
||||||
<h4 id="orgd568b3f"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org8f78cd9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||||
@ -869,10 +869,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org862777d" class="outline-4">
|
<div id="outline-container-org196007b" class="outline-4">
|
||||||
<h4 id="org862777d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org196007b"><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="org1f04932" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc2c7d18" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -977,8 +977,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd740985" class="outline-4">
|
<div id="outline-container-org53601ff" class="outline-4">
|
||||||
<h4 id="orgd740985"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org53601ff"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0ac5d1f" class="outline-3">
|
<div id="outline-container-org42cde2c" class="outline-3">
|
||||||
<h3 id="org0ac5d1f"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="org42cde2c"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
<code>ee_potential</code> is given by
|
<code>ee_potential</code> is given by
|
||||||
@ -1031,8 +1031,8 @@ distance.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc556fb9" class="outline-4">
|
<div id="outline-container-orgb275ed8" class="outline-4">
|
||||||
<h4 id="orgc556fb9"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgb275ed8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||||
@ -1041,10 +1041,10 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7bcab7c" class="outline-4">
|
<div id="outline-container-orge87f4c7" class="outline-4">
|
||||||
<h4 id="org7bcab7c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="orge87f4c7"><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="org9626e0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org923afc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1160,8 +1160,8 @@ distance.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org24965a7" class="outline-4">
|
<div id="outline-container-orgab1a625" class="outline-4">
|
||||||
<h4 id="org24965a7"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgab1a625"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org524eb62" class="outline-3">
|
<div id="outline-container-org4f950c6" class="outline-3">
|
||||||
<h3 id="org524eb62"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="org4f950c6"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org0f1e180" class="outline-4">
|
<div id="outline-container-orgfb8689d" class="outline-4">
|
||||||
<h4 id="org0f1e180"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgfb8689d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2f38ee" class="outline-4">
|
<div id="outline-container-org7ad3997" class="outline-4">
|
||||||
<h4 id="orgf2f38ee"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org7ad3997"><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="org998ff25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6f33477" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbea0762" class="outline-4">
|
<div id="outline-container-org6b94ad3" class="outline-4">
|
||||||
<h4 id="orgbea0762"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="org6b94ad3"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">
|
<pre class="src src-c">
|
||||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org56eb133" class="outline-3">
|
<div id="outline-container-org0ef3e0c" class="outline-3">
|
||||||
<h3 id="org56eb133"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="org0ef3e0c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org03e13b9" class="outline-4">
|
<div id="outline-container-orgc58fd1c" class="outline-4">
|
||||||
<h4 id="org03e13b9"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgc58fd1c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org73060dd" class="outline-4">
|
<div id="outline-container-org77ae89c" class="outline-4">
|
||||||
<h4 id="org73060dd"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="org77ae89c"><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="orgc832026" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgab96ef9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4c24665" class="outline-4">
|
<div id="outline-container-org67a5d34" class="outline-4">
|
||||||
<h4 id="org4c24665"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="org67a5d34"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-3">
|
<div class="outline-text-4" id="text-2-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3de8a18" class="outline-3">
|
<div id="outline-container-org792ce39" class="outline-3">
|
||||||
<h3 id="org3de8a18"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org792ce39"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Error handling</title>
|
<title>Error handling</title>
|
||||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3a259aa">-</a></li>
|
<li><a href="#org671f3b3">-</a></li>
|
||||||
<li><a href="#org29e0b92">1. Decoding errors</a></li>
|
<li><a href="#org617ba3f">1. Decoding errors</a></li>
|
||||||
<li><a href="#orgf10f356">2. Data structure in context</a></li>
|
<li><a href="#org9987ce0">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgb65e424">3. Updating errors in the context</a></li>
|
<li><a href="#org375dc46">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org6c2f315">4. Get the error</a></li>
|
<li><a href="#orgf20dd11">4. Get the error</a></li>
|
||||||
<li><a href="#org2eecf74">5. Failing</a></li>
|
<li><a href="#org4d271ec">5. Failing</a></li>
|
||||||
<li><a href="#org82f095e">6. Last error</a>
|
<li><a href="#orge820f9c">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgabd151d">6.1. Fortran inteface</a></li>
|
<li><a href="#orgd5f76a1">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb865ae1">7. Helper functions for debugging</a>
|
<li><a href="#org42c614f">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbfb4b7f">7.1. Fortran inteface</a></li>
|
<li><a href="#org5fcd431">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3a259aa" class="outline-2">
|
<div id="outline-container-org671f3b3" class="outline-2">
|
||||||
<h2 id="org3a259aa">-</h2>
|
<h2 id="org671f3b3">-</h2>
|
||||||
<div class="outline-text-2" id="text-org3a259aa">
|
<div class="outline-text-2" id="text-org671f3b3">
|
||||||
<p>
|
<p>
|
||||||
The library should never make the calling programs abort, nor
|
The library should never make the calling programs abort, nor
|
||||||
perform any input/output operations. This decision has to be taken
|
perform any input/output operations. This decision has to be taken
|
||||||
@ -357,7 +357,7 @@ by the developer of the code calling the library.
|
|||||||
All the functions return with an exit code, defined as
|
All the functions return with an exit code, defined as
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="orgc2a157e"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
<pre class="src src-c" id="orgcd34723"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
|||||||
Here is the complete list of exit codes.
|
Here is the complete list of exit codes.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org7c18ee4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7ea67af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org29e0b92" class="outline-2">
|
<div id="outline-container-org617ba3f" class="outline-2">
|
||||||
<h2 id="org29e0b92"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org617ba3f"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||||
@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgf10f356" class="outline-2">
|
<div id="outline-container-org9987ce0" class="outline-2">
|
||||||
<h2 id="orgf10f356"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="org9987ce0"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The strings are declared internally with a maximum fixed size to avoid
|
The strings are declared internally with a maximum fixed size to avoid
|
||||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb65e424" class="outline-2">
|
<div id="outline-container-org375dc46" class="outline-2">
|
||||||
<h2 id="orgb65e424"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org375dc46"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||||
@ -645,8 +645,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org6c2f315" class="outline-2">
|
<div id="outline-container-orgf20dd11" class="outline-2">
|
||||||
<h2 id="org6c2f315"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="orgf20dd11"><span class="section-number-2">4</span> Get the error</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
Upon error, the error type and message can be obtained from the
|
Upon error, the error type and message can be obtained from the
|
||||||
@ -665,8 +665,8 @@ function name and message is mandatory.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2eecf74" class="outline-2">
|
<div id="outline-container-org4d271ec" class="outline-2">
|
||||||
<h2 id="org2eecf74"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="org4d271ec"><span class="section-number-2">5</span> Failing</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
<p>
|
<p>
|
||||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||||
@ -703,8 +703,8 @@ For example, this function can be used as
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org82f095e" class="outline-2">
|
<div id="outline-container-orge820f9c" class="outline-2">
|
||||||
<h2 id="org82f095e"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="orge820f9c"><span class="section-number-2">6</span> Last error</h2>
|
||||||
<div class="outline-text-2" id="text-6">
|
<div class="outline-text-2" id="text-6">
|
||||||
<p>
|
<p>
|
||||||
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
||||||
@ -716,13 +716,13 @@ Returns a string describing the last error, using <code>qmckl_get_error</code>.
|
|||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgabd151d" class="outline-3">
|
<div id="outline-container-orgd5f76a1" class="outline-3">
|
||||||
<h3 id="orgabd151d"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="orgd5f76a1"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb865ae1" class="outline-2">
|
<div id="outline-container-org42c614f" class="outline-2">
|
||||||
<h2 id="orgb865ae1"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="org42c614f"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||||
<div class="outline-text-2" id="text-7">
|
<div class="outline-text-2" id="text-7">
|
||||||
<p>
|
<p>
|
||||||
The following function prints to <code>stderr</code> an error message is the return code is
|
The following function prints to <code>stderr</code> an error message is the return code is
|
||||||
@ -748,14 +748,14 @@ It should be used as:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbfb4b7f" class="outline-3">
|
<div id="outline-container-org5fcd431" class="outline-3">
|
||||||
<h3 id="orgbfb4b7f"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="org5fcd431"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Code examples</title>
|
<title>Code examples</title>
|
||||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org724fff5">1. Python</a>
|
<li><a href="#org742e255">1. Python</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcaf8ef2">1.1. Check numerically that MOs are orthonormal</a></li>
|
<li><a href="#orgad4b206">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org99be0c1">2. Fortran</a>
|
<li><a href="#org5daa7d0">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8fddd8d">2.1. Checking errors</a></li>
|
<li><a href="#org1f7c481">2.1. Checking errors</a></li>
|
||||||
<li><a href="#org79c7a05">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#org8c30d11">2.2. Computing an atomic orbital on a grid</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org724fff5" class="outline-2">
|
<div id="outline-container-org742e255" class="outline-2">
|
||||||
<h2 id="org724fff5"><span class="section-number-2">1</span> Python</h2>
|
<h2 id="org742e255"><span class="section-number-2">1</span> Python</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgcaf8ef2" class="outline-3">
|
<div id="outline-container-orgad4b206" class="outline-3">
|
||||||
<h3 id="orgcaf8ef2"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
<h3 id="orgad4b206"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
In this example, we will compute numerically the overlap
|
In this example, we will compute numerically the overlap
|
||||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org99be0c1" class="outline-2">
|
<div id="outline-container-org5daa7d0" class="outline-2">
|
||||||
<h2 id="org99be0c1"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="org5daa7d0"><span class="section-number-2">2</span> Fortran</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org8fddd8d" class="outline-3">
|
<div id="outline-container-org1f7c481" class="outline-3">
|
||||||
<h3 id="org8fddd8d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="org1f7c481"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
All QMCkl functions return an error code. A convenient way to handle
|
All QMCkl functions return an error code. A convenient way to handle
|
||||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-f90" id="org3f583aa"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="org2114673"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org79c7a05" class="outline-3">
|
<div id="outline-container-org8c30d11" class="outline-3">
|
||||||
<h3 id="org79c7a05"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="org8c30d11"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The following program, in Fortran, computes the values of an atomic
|
The following program, in Fortran, computes the values of an atomic
|
||||||
@ -794,7 +794,7 @@ We finally print the value and Laplacian of the AO:
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:18 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Local Energy</title>
|
<title>Local Energy</title>
|
||||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org38b6798">1. Context</a>
|
<li><a href="#orgf212290">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5baa849">1.1. Data structure</a></li>
|
<li><a href="#org4d0260e">1.1. Data structure</a></li>
|
||||||
<li><a href="#org2c79c33">1.2. Access functions</a></li>
|
<li><a href="#org11491be">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5d0b1cd">2. Computation</a>
|
<li><a href="#org6227f2c">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org710cf4e">2.1. Kinetic energy</a>
|
<li><a href="#org8ca9b2c">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdb0e9e4">2.1.1. Get</a></li>
|
<li><a href="#orgdd5c668">2.1.1. Get</a></li>
|
||||||
<li><a href="#org6f5c152">2.1.2. Provide</a></li>
|
<li><a href="#orge81f388">2.1.2. Provide</a></li>
|
||||||
<li><a href="#orgbae08ab">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#orgfac877a">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#orga3d1b6d">2.1.4. Test</a></li>
|
<li><a href="#orgbdcca1f">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1b4af77">2.2. Potential energy</a>
|
<li><a href="#org522fac4">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd42091c">2.2.1. Get</a></li>
|
<li><a href="#orgf17a096">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgdd53f88">2.2.2. Provide</a></li>
|
<li><a href="#org19c858f">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orgc5cf146">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#org071095b">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#orgc3edc11">2.2.4. Test</a></li>
|
<li><a href="#orge19a450">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd3daa3a">2.3. Local energy</a>
|
<li><a href="#orgdf66e75">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3f1465a">2.3.1. Get</a></li>
|
<li><a href="#orgbc0d2c2">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgb8991f3">2.3.2. Provide</a></li>
|
<li><a href="#org6927446">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org53ef05a">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org869c25a">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#orgeaed108">2.3.4. Test</a></li>
|
<li><a href="#org3772e11">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1a5fca3">2.4. Drift vector</a>
|
<li><a href="#orgf43a16c">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org90f747f">2.4.1. Get</a></li>
|
<li><a href="#org5a75a31">2.4.1. Get</a></li>
|
||||||
<li><a href="#org3a99476">2.4.2. Provide</a></li>
|
<li><a href="#orgfc3536b">2.4.2. Provide</a></li>
|
||||||
<li><a href="#org05ff065">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org527d246">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#orgbcd122c">2.4.4. Test</a></li>
|
<li><a href="#org22962ef">2.4.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org38b6798" class="outline-2">
|
<div id="outline-container-orgf212290" class="outline-2">
|
||||||
<h2 id="org38b6798"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgf212290"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -466,8 +466,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5baa849" class="outline-3">
|
<div id="outline-container-org4d0260e" class="outline-3">
|
||||||
<h3 id="org5baa849"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org4d0260e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||||
@ -501,8 +501,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2c79c33" class="outline-3">
|
<div id="outline-container-org11491be" class="outline-3">
|
||||||
<h3 id="org2c79c33"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org11491be"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the local energy have been provided, the following
|
When all the data for the local energy have been provided, the following
|
||||||
@ -517,12 +517,12 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5d0b1cd" class="outline-2">
|
<div id="outline-container-org6227f2c" class="outline-2">
|
||||||
<h2 id="org5d0b1cd"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org6227f2c"><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-org710cf4e" class="outline-3">
|
<div id="outline-container-org8ca9b2c" class="outline-3">
|
||||||
<h3 id="org710cf4e"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="org8ca9b2c"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Where the kinetic energy is given as:
|
Where the kinetic energy is given as:
|
||||||
@ -546,8 +546,8 @@ case is given as follows:
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdb0e9e4" class="outline-4">
|
<div id="outline-container-orgdd5c668" class="outline-4">
|
||||||
<h4 id="orgdb0e9e4"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgdd5c668"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||||
@ -556,14 +556,14 @@ case is given as follows:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6f5c152" class="outline-4">
|
<div id="outline-container-orge81f388" class="outline-4">
|
||||||
<h4 id="org6f5c152"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orge81f388"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbae08ab" class="outline-4">
|
<div id="outline-container-orgfac877a" class="outline-4">
|
||||||
<h4 id="orgbae08ab"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="orgfac877a"><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="org1ff9c95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org372a443" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -792,12 +792,12 @@ case is given as follows:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga3d1b6d" class="outline-4">
|
<div id="outline-container-orgbdcca1f" class="outline-4">
|
||||||
<h4 id="orga3d1b6d"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="orgbdcca1f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1b4af77" class="outline-3">
|
<div id="outline-container-org522fac4" class="outline-3">
|
||||||
<h3 id="org1b4af77"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="org522fac4"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
The potential energy is the sum of all the following terms
|
The potential energy is the sum of all the following terms
|
||||||
@ -833,8 +833,8 @@ contributions.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd42091c" class="outline-4">
|
<div id="outline-container-orgf17a096" class="outline-4">
|
||||||
<h4 id="orgd42091c"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgf17a096"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||||
@ -843,14 +843,14 @@ contributions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdd53f88" class="outline-4">
|
<div id="outline-container-org19c858f" class="outline-4">
|
||||||
<h4 id="orgdd53f88"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org19c858f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc5cf146" class="outline-4">
|
<div id="outline-container-org071095b" class="outline-4">
|
||||||
<h4 id="orgc5cf146"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="org071095b"><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="org9b747f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1701775" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -977,12 +977,12 @@ contributions.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc3edc11" class="outline-4">
|
<div id="outline-container-orge19a450" class="outline-4">
|
||||||
<h4 id="orgc3edc11"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="orge19a450"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd3daa3a" class="outline-3">
|
<div id="outline-container-orgdf66e75" class="outline-3">
|
||||||
<h3 id="orgd3daa3a"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="orgdf66e75"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
The local energy is the sum of kinetic and potential energies.
|
The local energy is the sum of kinetic and potential energies.
|
||||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org3f1465a" class="outline-4">
|
<div id="outline-container-orgbc0d2c2" class="outline-4">
|
||||||
<h4 id="org3f1465a"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgbc0d2c2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb8991f3" class="outline-4">
|
<div id="outline-container-org6927446" class="outline-4">
|
||||||
<h4 id="orgb8991f3"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org6927446"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org53ef05a" class="outline-4">
|
<div id="outline-container-org869c25a" class="outline-4">
|
||||||
<h4 id="org53ef05a"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org869c25a"><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="org034c681" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgd3f59f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeaed108" class="outline-4">
|
<div id="outline-container-org3772e11" class="outline-4">
|
||||||
<h4 id="orgeaed108"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="org3772e11"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org1a5fca3" class="outline-3">
|
<div id="outline-container-orgf43a16c" class="outline-3">
|
||||||
<h3 id="org1a5fca3"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="orgf43a16c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
The drift vector is calculated as the ration of the gradient
|
The drift vector is calculated as the ration of the gradient
|
||||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org90f747f" class="outline-4">
|
<div id="outline-container-org5a75a31" class="outline-4">
|
||||||
<h4 id="org90f747f"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="org5a75a31"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3a99476" class="outline-4">
|
<div id="outline-container-orgfc3536b" class="outline-4">
|
||||||
<h4 id="org3a99476"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="orgfc3536b"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org05ff065" class="outline-4">
|
<div id="outline-container-org527d246" class="outline-4">
|
||||||
<h4 id="org05ff065"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org527d246"><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="orga2d6c0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2efc0a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbcd122c" class="outline-4">
|
<div id="outline-container-org22962ef" class="outline-4">
|
||||||
<h4 id="orgbcd122c"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="org22962ef"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:18</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Memory management</title>
|
<title>Memory management</title>
|
||||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb4d92d5">1. Memory data structure for the context</a></li>
|
<li><a href="#org8b4e4f5">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org484efb1">2. Passing info to allocation routines</a></li>
|
<li><a href="#org3e99a5a">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org63510a2">3. Allocation/deallocation functions</a></li>
|
<li><a href="#orgb81d272">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#org349215a">4. Get the size of a memory block</a></li>
|
<li><a href="#org9df5851">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb4d92d5" class="outline-2">
|
<div id="outline-container-org8b4e4f5" class="outline-2">
|
||||||
<h2 id="orgb4d92d5"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org8b4e4f5"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Every time a new block of memory is allocated, the information
|
Every time a new block of memory is allocated, the information
|
||||||
@ -375,8 +375,8 @@ array, and the number of allocated blocks.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org484efb1" class="outline-2">
|
<div id="outline-container-org3e99a5a" class="outline-2">
|
||||||
<h2 id="org484efb1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="org3e99a5a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
Passing information to the allocation routine should be done by
|
Passing information to the allocation routine should be done by
|
||||||
@ -385,8 +385,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org63510a2" class="outline-2">
|
<div id="outline-container-orgb81d272" class="outline-2">
|
||||||
<h2 id="org63510a2"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="orgb81d272"><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
|
||||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org349215a" class="outline-2">
|
<div id="outline-container-org9df5851" class="outline-2">
|
||||||
<h2 id="org349215a"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="org9df5851"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:18 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Molecular Orbitals</title>
|
<title>Molecular Orbitals</title>
|
||||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgebb1761">1. Context</a>
|
<li><a href="#org1f1b912">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgad54a12">1.1. Data structure</a></li>
|
<li><a href="#org6f7b8a7">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgafdfc6d">1.2. Initialization functions</a></li>
|
<li><a href="#org10ed314">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#orgd1ed738">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#orgf3bf93a">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#orgb638048">1.4. Access functions</a>
|
<li><a href="#org05498f8">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1d4a378">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#orgb2eef28">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8163884">1.5. Update</a>
|
<li><a href="#orga40e1c1">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgde663cd">1.5.1. Fortran interface</a></li>
|
<li><a href="#org265ba50">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2fd5335">2. Computation</a>
|
<li><a href="#org93f7c45">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5fca4e1">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#org6c28cd9">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#org995239f">2.2. Computation of MOs: values only</a>
|
<li><a href="#org880ce10">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc8770c1">2.2.1. Get</a></li>
|
<li><a href="#org5be71c8">2.2.1. Get</a></li>
|
||||||
<li><a href="#org5e8b5f6">2.2.2. Provide</a></li>
|
<li><a href="#orgf647f39">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org72c0bba">2.2.3. Compute</a></li>
|
<li><a href="#org05b984b">2.2.3. Compute</a></li>
|
||||||
<li><a href="#orgb9bfd3c">2.2.4. HPC version</a></li>
|
<li><a href="#org4bdf78e">2.2.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org42da24d">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#org1595589">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org80649fb">2.3.1. Get</a></li>
|
<li><a href="#orgef2108b">2.3.1. Get</a></li>
|
||||||
<li><a href="#org5be8c8b">2.3.2. Provide</a></li>
|
<li><a href="#org641bdb2">2.3.2. Provide</a></li>
|
||||||
<li><a href="#orgcecd910">2.3.3. Compute</a></li>
|
<li><a href="#orgdc3e323">2.3.3. Compute</a></li>
|
||||||
<li><a href="#org590b6d2">2.3.4. HPC version</a></li>
|
<li><a href="#orgec5fb34">2.3.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc4db203">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#org8e7e840">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb057729">2.4.1. Compute</a></li>
|
<li><a href="#orgbe04b71">2.4.1. Compute</a></li>
|
||||||
<li><a href="#org73b966b">2.4.2. HPC version</a></li>
|
<li><a href="#orga3d4c71">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd7201a1">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#org944c45c">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org84b1428">2.5.1. Compute</a></li>
|
<li><a href="#orgd0d8424">2.5.1. Compute</a></li>
|
||||||
<li><a href="#org755def5">2.5.2. HPC version</a></li>
|
<li><a href="#org18e361b">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd9998c2">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#org6a82892">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8aeb6e3">2.6.1. Fortran interface</a></li>
|
<li><a href="#orgd74b4b3">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org4998836">2.7. Test</a></li>
|
<li><a href="#orge6af80f">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgebb1761" class="outline-2">
|
<div id="outline-container-org1f1b912" class="outline-2">
|
||||||
<h2 id="orgebb1761"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org1f1b912"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -486,8 +486,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgad54a12" class="outline-3">
|
<div id="outline-container-org6f7b8a7" class="outline-3">
|
||||||
<h3 id="orgad54a12"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org6f7b8a7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||||
@ -544,8 +544,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgafdfc6d" class="outline-3">
|
<div id="outline-container-org10ed314" class="outline-3">
|
||||||
<h3 id="orgafdfc6d"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="org10ed314"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd1ed738" class="outline-3">
|
<div id="outline-container-orgf3bf93a" class="outline-3">
|
||||||
<h3 id="orgd1ed738"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="orgf3bf93a"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To activate the cusp adjustment, the user must enter the radius of
|
To activate the cusp adjustment, the user must enter the radius of
|
||||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb638048" class="outline-3">
|
<div id="outline-container-org05498f8" class="outline-3">
|
||||||
<h3 id="orgb638048"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="org05498f8"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the AOs have been provided, the following
|
When all the data for the AOs have been provided, the following
|
||||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1d4a378" class="outline-4">
|
<div id="outline-container-orgb2eef28" class="outline-4">
|
||||||
<h4 id="org1d4a378"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="orgb2eef28"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8163884" class="outline-3">
|
<div id="outline-container-orga40e1c1" class="outline-3">
|
||||||
<h3 id="org8163884"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="orga40e1c1"><span class="section-number-3">1.5</span> Update</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgde663cd" class="outline-4">
|
<div id="outline-container-org265ba50" class="outline-4">
|
||||||
<h4 id="orgde663cd"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org265ba50"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2fd5335" class="outline-2">
|
<div id="outline-container-org93f7c45" class="outline-2">
|
||||||
<h2 id="org2fd5335"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org93f7c45"><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-org5fca4e1" class="outline-3">
|
<div id="outline-container-org6c28cd9" class="outline-3">
|
||||||
<h3 id="org5fca4e1"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="org6c28cd9"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org995239f" class="outline-3">
|
<div id="outline-container-org880ce10" class="outline-3">
|
||||||
<h3 id="org995239f"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org880ce10"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgc8770c1" class="outline-4">
|
<div id="outline-container-org5be71c8" class="outline-4">
|
||||||
<h4 id="orgc8770c1"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org5be71c8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5e8b5f6" class="outline-4">
|
<div id="outline-container-orgf647f39" class="outline-4">
|
||||||
<h4 id="org5e8b5f6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="orgf647f39"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org72c0bba" class="outline-4">
|
<div id="outline-container-org05b984b" class="outline-4">
|
||||||
<h4 id="org72c0bba"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="org05b984b"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<table id="orgfcb8e92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org64dfe3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb9bfd3c" class="outline-4">
|
<div id="outline-container-org4bdf78e" class="outline-4">
|
||||||
<h4 id="orgb9bfd3c"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="org4bdf78e"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-4">
|
<div class="outline-text-4" id="text-2-2-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org42da24d" class="outline-3">
|
<div id="outline-container-org1595589" class="outline-3">
|
||||||
<h3 id="org42da24d"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="org1595589"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org80649fb" class="outline-4">
|
<div id="outline-container-orgef2108b" class="outline-4">
|
||||||
<h4 id="org80649fb"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgef2108b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-1">
|
<div class="outline-text-4" id="text-2-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5be8c8b" class="outline-4">
|
<div id="outline-container-org641bdb2" class="outline-4">
|
||||||
<h4 id="org5be8c8b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org641bdb2"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-2">
|
<div class="outline-text-4" id="text-2-3-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcecd910" class="outline-4">
|
<div id="outline-container-orgdc3e323" class="outline-4">
|
||||||
<h4 id="orgcecd910"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="orgdc3e323"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-3">
|
<div class="outline-text-4" id="text-2-3-3">
|
||||||
<table id="org574f18e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgff09356" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org590b6d2" class="outline-4">
|
<div id="outline-container-orgec5fb34" class="outline-4">
|
||||||
<h4 id="org590b6d2"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
<h4 id="orgec5fb34"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-3-4">
|
<div class="outline-text-4" id="text-2-3-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc4db203" class="outline-3">
|
<div id="outline-container-org8e7e840" class="outline-3">
|
||||||
<h3 id="orgc4db203"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="org8e7e840"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgb057729" class="outline-4">
|
<div id="outline-container-orgbe04b71" class="outline-4">
|
||||||
<h4 id="orgb057729"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="orgbe04b71"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-1">
|
<div class="outline-text-4" id="text-2-4-1">
|
||||||
<table id="orgec8ab2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf6646a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org73b966b" class="outline-4">
|
<div id="outline-container-orga3d4c71" class="outline-4">
|
||||||
<h4 id="org73b966b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="orga3d4c71"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-4-2">
|
<div class="outline-text-4" id="text-2-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd7201a1" class="outline-3">
|
<div id="outline-container-org944c45c" class="outline-3">
|
||||||
<h3 id="orgd7201a1"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="org944c45c"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org84b1428" class="outline-4">
|
<div id="outline-container-orgd0d8424" class="outline-4">
|
||||||
<h4 id="org84b1428"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="orgd0d8424"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-1">
|
<div class="outline-text-4" id="text-2-5-1">
|
||||||
<table id="orge9aa6d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga1c31fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org755def5" class="outline-4">
|
<div id="outline-container-org18e361b" class="outline-4">
|
||||||
<h4 id="org755def5"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="org18e361b"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||||
<div class="outline-text-4" id="text-2-5-2">
|
<div class="outline-text-4" id="text-2-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9998c2" class="outline-3">
|
<div id="outline-container-org6a82892" class="outline-3">
|
||||||
<h3 id="orgd9998c2"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="org6a82892"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
When evaluating Slater determinants, the value of the determinants
|
When evaluating Slater determinants, the value of the determinants
|
||||||
@ -2341,19 +2341,19 @@ correct range.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8aeb6e3" class="outline-4">
|
<div id="outline-container-orgd74b4b3" class="outline-4">
|
||||||
<h4 id="org8aeb6e3"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="orgd74b4b3"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4998836" class="outline-3">
|
<div id="outline-container-orge6af80f" class="outline-3">
|
||||||
<h3 id="org4998836"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="orge6af80f"><span class="section-number-3">2.7</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:18</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Nucleus</title>
|
<title>Nucleus</title>
|
||||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org14fa732">1. Context</a>
|
<li><a href="#org6230ccd">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgae01a79">1.1. Data structure</a></li>
|
<li><a href="#org4eed01b">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgac82072">1.2. Access functions</a></li>
|
<li><a href="#org39b2de1">1.2. Access functions</a></li>
|
||||||
<li><a href="#orgb67dc0c">1.3. Initialization functions</a></li>
|
<li><a href="#orgdf8270f">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org8098371">1.4. Test</a></li>
|
<li><a href="#org16cac83">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org47236ae">2. Computation</a>
|
<li><a href="#orgb9d75b0">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9b2bb33">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#org670c317">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8d43bb1">2.1.1. Get</a></li>
|
<li><a href="#orgf7160ed">2.1.1. Get</a></li>
|
||||||
<li><a href="#orge64791a">2.1.2. Compute</a></li>
|
<li><a href="#orgec1bf7f">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgd9b1d78">2.1.3. Test</a></li>
|
<li><a href="#orgdba67b3">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb60a20e">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org091ee94">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgee95cee">2.2.1. Get</a></li>
|
<li><a href="#org07049b7">2.2.1. Get</a></li>
|
||||||
<li><a href="#org87b4075">2.2.2. Compute</a></li>
|
<li><a href="#org49519b5">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org89da1b8">2.2.3. Test</a></li>
|
<li><a href="#orgee5d1c0">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org14fa732" class="outline-2">
|
<div id="outline-container-org6230ccd" class="outline-2">
|
||||||
<h2 id="org14fa732"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org6230ccd"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -474,8 +474,8 @@ Computed data:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgae01a79" class="outline-3">
|
<div id="outline-container-org4eed01b" class="outline-3">
|
||||||
<h3 id="orgae01a79"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org4eed01b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||||
@ -529,8 +529,8 @@ this mechanism.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgac82072" class="outline-3">
|
<div id="outline-container-org39b2de1" class="outline-3">
|
||||||
<h3 id="orgac82072"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org39b2de1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data relative to nuclei have been set, the following
|
When all the data relative to nuclei have been set, the following
|
||||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb67dc0c" class="outline-3">
|
<div id="outline-container-orgdf8270f" class="outline-3">
|
||||||
<h3 id="orgb67dc0c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgdf8270f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the data relative to the nuclei in the context, the
|
To set the data relative to the nuclei in the context, the
|
||||||
@ -591,8 +591,8 @@ are be given in atomic units.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8098371" class="outline-3">
|
<div id="outline-container-org16cac83" class="outline-3">
|
||||||
<h3 id="org8098371"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org16cac83"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = chbrclf_charge;
|
||||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org47236ae" class="outline-2">
|
<div id="outline-container-orgb9d75b0" class="outline-2">
|
||||||
<h2 id="org47236ae"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgb9d75b0"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -675,12 +675,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9b2bb33" class="outline-3">
|
<div id="outline-container-org670c317" class="outline-3">
|
||||||
<h3 id="org9b2bb33"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="org670c317"><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-org8d43bb1" class="outline-4">
|
<div id="outline-container-orgf7160ed" class="outline-4">
|
||||||
<h4 id="org8d43bb1"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgf7160ed"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -692,10 +692,10 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge64791a" class="outline-4">
|
<div id="outline-container-orgec1bf7f" class="outline-4">
|
||||||
<h4 id="orge64791a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgec1bf7f"><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="orgf6b667f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1228c91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -773,8 +773,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9b1d78" class="outline-4">
|
<div id="outline-container-orgdba67b3" class="outline-4">
|
||||||
<h4 id="orgd9b1d78"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgdba67b3"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb60a20e" class="outline-3">
|
<div id="outline-container-org091ee94" class="outline-3">
|
||||||
<h3 id="orgb60a20e"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org091ee94"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
\[
|
\[
|
||||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgee95cee" class="outline-4">
|
<div id="outline-container-org07049b7" class="outline-4">
|
||||||
<h4 id="orgee95cee"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org07049b7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">energy</span>);
|
||||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org87b4075" class="outline-4">
|
<div id="outline-container-org49519b5" class="outline-4">
|
||||||
<h4 id="org87b4075"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org49519b5"><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="orgf97e338" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org2c17157" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org89da1b8" class="outline-4">
|
<div id="outline-container-orgee5d1c0" class="outline-4">
|
||||||
<h4 id="org89da1b8"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgee5d1c0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Numerical precision</title>
|
<title>Numerical precision</title>
|
||||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2f880fa">1. Control of the numerical precision</a></li>
|
<li><a href="#org45ad0ee">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org39c8c74">2. Precision</a></li>
|
<li><a href="#org3a1dfb6">2. Precision</a></li>
|
||||||
<li><a href="#org2f0801e">3. Range</a></li>
|
<li><a href="#org5645d66">3. Range</a></li>
|
||||||
<li><a href="#orgeb1a92b">4. Helper functions</a></li>
|
<li><a href="#org0e040e0">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f880fa" class="outline-2">
|
<div id="outline-container-org45ad0ee" class="outline-2">
|
||||||
<h2 id="org2f880fa"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="org45ad0ee"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Controlling numerical precision enables optimizations. Here, the
|
Controlling numerical precision enables optimizations. Here, the
|
||||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
|||||||
refers to the number of exponent bits.
|
refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgeedbcb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7898dce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org39c8c74" class="outline-2">
|
<div id="outline-container-org3a1dfb6" class="outline-2">
|
||||||
<h2 id="org39c8c74"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org3a1dfb6"><span class="section-number-2">2</span> Precision</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f0801e" class="outline-2">
|
<div id="outline-container-org5645d66" class="outline-2">
|
||||||
<h2 id="org2f0801e"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org5645d66"><span class="section-number-2">3</span> Range</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||||
@ -574,8 +574,8 @@ range in a given context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgeb1a92b" class="outline-2">
|
<div id="outline-container-org0e040e0" class="outline-2">
|
||||||
<h2 id="orgeb1a92b"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org0e040e0"><span class="section-number-2">4</span> Helper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Point</title>
|
<title>Point</title>
|
||||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb1f5eae">1. Context</a>
|
<li><a href="#orgce6f2e8">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org05502ec">1.1. Data structure</a></li>
|
<li><a href="#org6b5460b">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgbf85a50">1.2. Access functions</a>
|
<li><a href="#org6ebed48">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgabffd6b">1.2.1. Number of points</a></li>
|
<li><a href="#org65f30e3">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org0e9a8a6">1.2.2. Point coordinates</a></li>
|
<li><a href="#org215422a">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga15622d">1.3. Initialization functions</a></li>
|
<li><a href="#org2b022bb">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org687bb68">1.4. Test</a></li>
|
<li><a href="#org984e48c">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb1f5eae" class="outline-2">
|
<div id="outline-container-orgce6f2e8" class="outline-2">
|
||||||
<h2 id="orgb1f5eae"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgce6f2e8"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org05502ec" class="outline-3">
|
<div id="outline-container-org6b5460b" class="outline-3">
|
||||||
<h3 id="org05502ec"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org6b5460b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_point_struct</span> {
|
||||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf85a50" class="outline-3">
|
<div id="outline-container-org6ebed48" class="outline-3">
|
||||||
<h3 id="orgbf85a50"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org6ebed48"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||||
@ -463,8 +463,8 @@ contains the requested data. Otherwise, this variable is untouched.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgabffd6b" class="outline-4">
|
<div id="outline-container-org65f30e3" class="outline-4">
|
||||||
<h4 id="orgabffd6b"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org65f30e3"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-1">
|
<div class="outline-text-4" id="text-1-2-1">
|
||||||
<p>
|
<p>
|
||||||
Returns the number of points stored in the context.
|
Returns the number of points stored in the context.
|
||||||
@ -486,8 +486,8 @@ Returns the number of points stored in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0e9a8a6" class="outline-4">
|
<div id="outline-container-org215422a" class="outline-4">
|
||||||
<h4 id="org0e9a8a6"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org215422a"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-2-2">
|
<div class="outline-text-4" id="text-1-2-2">
|
||||||
<p>
|
<p>
|
||||||
Returns the point coordinates as sequences of (x,y,z).
|
Returns the point coordinates as sequences of (x,y,z).
|
||||||
@ -515,8 +515,8 @@ The pointer is assumed to point on a memory block of size
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orga15622d" class="outline-3">
|
<div id="outline-container-org2b022bb" class="outline-3">
|
||||||
<h3 id="orga15622d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org2b022bb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
When the data is set in the context, if the arrays are large
|
When the data is set in the context, if the arrays are large
|
||||||
@ -655,8 +655,8 @@ Copy a sequence of <code>num</code> points \((x,y,z)\) into the context.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org687bb68" class="outline-3">
|
<div id="outline-container-org984e48c" class="outline-3">
|
||||||
<h3 id="org687bb68"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org984e48c"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:18 -->
|
<!-- 2023-05-02 Tue 12:26 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Sherman-Morrison-Woodbury</title>
|
<title>Sherman-Morrison-Woodbury</title>
|
||||||
@ -346,76 +346,76 @@ 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="#org82dee38">1. Headers</a></li>
|
<li><a href="#org53d7b9e">1. Headers</a></li>
|
||||||
<li><a href="#org99a86e3">2. Naïve Sherman-Morrison</a>
|
<li><a href="#org6f2d7cb">2. Naïve Sherman-Morrison</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7e36f3f">2.1. <code>qmckl_sm_naive</code></a>
|
<li><a href="#orgd34a2c0">2.1. <code>qmckl_sm_naive</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org51c2be7">2.1.1. Introduction</a></li>
|
<li><a href="#org5aa0b18">2.1.1. Introduction</a></li>
|
||||||
<li><a href="#orgb66fc1f">2.1.2. API</a></li>
|
<li><a href="#org3019e7c">2.1.2. API</a></li>
|
||||||
<li><a href="#org491650c">2.1.3. Requirements</a></li>
|
<li><a href="#orgd98d526">2.1.3. Requirements</a></li>
|
||||||
<li><a href="#orge4e7ab1">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org7133d92">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org05039eb">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#org7bf19eb">2.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org929950b">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#orgbddb3ca">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#org801eed1">2.1.6. C sources</a></li>
|
<li><a href="#org584d9a9">2.1.6. C sources</a></li>
|
||||||
<li><a href="#org03d5f24">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org910a520">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#orgcbcd1e4">2.1.8. Performance</a></li>
|
<li><a href="#org1baaa1c">2.1.8. Performance</a></li>
|
||||||
<li><a href="#orgac2605b">2.1.9. Tests</a></li>
|
<li><a href="#orgc556255">2.1.9. Tests</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8bd6ef3">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
<li><a href="#org7d79b89">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgaa30e14">3.1. <code>qmckl_sm_splitting_core</code></a>
|
<li><a href="#org3dc13d6">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0a43804">3.1.1. Introduction</a></li>
|
<li><a href="#orgf1e86dd">3.1.1. Introduction</a></li>
|
||||||
<li><a href="#org5a52e28">3.1.2. API</a></li>
|
<li><a href="#orgeab274c">3.1.2. API</a></li>
|
||||||
<li><a href="#orgccb3cd7">3.1.3. Requirements</a></li>
|
<li><a href="#org7f96e9b">3.1.3. Requirements</a></li>
|
||||||
<li><a href="#orgc2deaee">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#org769710a">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge9ea163">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orge2cf663">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc560bd6">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org108710f">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgf07b44b">3.1.6. C sources</a></li>
|
<li><a href="#org2a9c32f">3.1.6. C sources</a></li>
|
||||||
<li><a href="#org53659fe">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#org93f64b3">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org2d344e4">3.1.8. Performance</a></li>
|
<li><a href="#orgd0b7a1e">3.1.8. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc02836c">4. Sherman-Morrison with Slagel Splitting</a>
|
<li><a href="#orgbedd88b">4. Sherman-Morrison with Slagel Splitting</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3be5892">4.1. <code>qmckl_sm_splitting</code></a>
|
<li><a href="#org0126120">4.1. <code>qmckl_sm_splitting</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org297986e">4.1.1. Introduction</a></li>
|
<li><a href="#org9ac33aa">4.1.1. Introduction</a></li>
|
||||||
<li><a href="#org1a292c3">4.1.2. API</a></li>
|
<li><a href="#org1bf0e2f">4.1.2. API</a></li>
|
||||||
<li><a href="#orgca10a03">4.1.3. Requirements</a></li>
|
<li><a href="#org6da8aa5">4.1.3. Requirements</a></li>
|
||||||
<li><a href="#org3e2f7f2">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
<li><a href="#orgc38a9e4">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2190879">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
<li><a href="#orge9e3cb9">4.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbaedd79">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
<li><a href="#org15943e3">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||||
<li><a href="#orgfa09fc4">4.1.6. C source</a></li>
|
<li><a href="#orgfa8f211">4.1.6. C source</a></li>
|
||||||
<li><a href="#org5708742">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
<li><a href="#orgcfa0936">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||||
<li><a href="#org39ddfc0">4.1.8. Performance…</a></li>
|
<li><a href="#org4327e53">4.1.8. Performance…</a></li>
|
||||||
<li><a href="#org56d172c">4.1.9. Test</a></li>
|
<li><a href="#org43f7cd0">4.1.9. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org72f6d5b">5. End of files</a></li>
|
<li><a href="#org91dd9fd">5. End of files</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org82dee38" class="outline-2">
|
<div id="outline-container-org53d7b9e" class="outline-2">
|
||||||
<h2 id="org82dee38"><span class="section-number-2">1</span> Headers</h2>
|
<h2 id="org53d7b9e"><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>
|
||||||
@ -437,17 +437,17 @@ This is the range that determines the how many high performance kernel instantce
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org99a86e3" class="outline-2">
|
<div id="outline-container-org6f2d7cb" class="outline-2">
|
||||||
<h2 id="org99a86e3"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
<h2 id="org6f2d7cb"><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-org7e36f3f" class="outline-3">
|
<div id="outline-container-orgd34a2c0" class="outline-3">
|
||||||
<h3 id="org7e36f3f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
<h3 id="orgd34a2c0"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51c2be7" class="outline-4">
|
<div id="outline-container-org5aa0b18" class="outline-4">
|
||||||
<h4 id="org51c2be7"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
<h4 id="org5aa0b18"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<p>
|
<p>
|
||||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||||
@ -497,10 +497,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb66fc1f" class="outline-4">
|
<div id="outline-container-org3019e7c" class="outline-4">
|
||||||
<h4 id="orgb66fc1f"><span class="section-number-4">2.1.2</span> API</h4>
|
<h4 id="org3019e7c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="org72f636d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0447f07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -588,8 +588,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org491650c" class="outline-4">
|
<div id="outline-container-orgd98d526" class="outline-4">
|
||||||
<h4 id="org491650c"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
<h4 id="orgd98d526"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -605,8 +605,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge4e7ab1" class="outline-4">
|
<div id="outline-container-org7133d92" class="outline-4">
|
||||||
<h4 id="orge4e7ab1"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org7133d92"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -700,8 +700,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org05039eb" class="outline-5">
|
<div id="outline-container-org7bf19eb" class="outline-5">
|
||||||
<h5 id="org05039eb"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="org7bf19eb"><span class="section-number-5">2.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-2-1-4-1">
|
<div class="outline-text-5" id="text-2-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||||
@ -713,8 +713,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org929950b" class="outline-4">
|
<div id="outline-container-orgbddb3ca" class="outline-4">
|
||||||
<h4 id="org929950b"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="orgbddb3ca"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-5">
|
<div class="outline-text-4" id="text-2-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||||
@ -760,8 +760,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org801eed1" class="outline-4">
|
<div id="outline-container-org584d9a9" class="outline-4">
|
||||||
<h4 id="org801eed1"><span class="section-number-4">2.1.6</span> C sources</h4>
|
<h4 id="org584d9a9"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-6">
|
<div class="outline-text-4" id="text-2-1-6">
|
||||||
<p>
|
<p>
|
||||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||||
@ -879,7 +879,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
|||||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org5521760"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
<pre class="src src-c" id="org0a57254"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
@ -955,7 +955,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
|||||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org2f5cfd9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgaf2aca3"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||||
@ -1039,7 +1039,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
|||||||
Python script that generated C switch cases that call individual kernel instances.
|
Python script that generated C switch cases that call individual kernel instances.
|
||||||
</p>
|
</p>
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org7de850a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org0c284b8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: </span>
|
<span style="color: #8b2252;">case {Dim}: </span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||||
<span style="color: #8b2252;"> N_updates,</span>
|
<span style="color: #8b2252;"> N_updates,</span>
|
||||||
@ -2679,14 +2679,14 @@ Python script that generated C switch cases that call individual kernel instance
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org03d5f24" class="outline-4">
|
<div id="outline-container-org910a520" class="outline-4">
|
||||||
<h4 id="org03d5f24"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org910a520"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-7">
|
<div class="outline-text-4" id="text-2-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcbcd1e4" class="outline-4">
|
<div id="outline-container-org1baaa1c" class="outline-4">
|
||||||
<h4 id="orgcbcd1e4"><span class="section-number-4">2.1.8</span> Performance</h4>
|
<h4 id="org1baaa1c"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-8">
|
<div class="outline-text-4" id="text-2-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||||
@ -2695,8 +2695,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgac2605b" class="outline-4">
|
<div id="outline-container-orgc556255" class="outline-4">
|
||||||
<h4 id="orgac2605b"><span class="section-number-4">2.1.9</span> Tests</h4>
|
<h4 id="orgc556255"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-9">
|
<div class="outline-text-4" id="text-2-1-9">
|
||||||
<p>
|
<p>
|
||||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||||
@ -2764,17 +2764,17 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org8bd6ef3" class="outline-2">
|
<div id="outline-container-org7d79b89" class="outline-2">
|
||||||
<h2 id="org8bd6ef3"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
<h2 id="org7d79b89"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgaa30e14" class="outline-3">
|
<div id="outline-container-org3dc13d6" class="outline-3">
|
||||||
<h3 id="orgaa30e14"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
<h3 id="org3dc13d6"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0a43804" class="outline-4">
|
<div id="outline-container-orgf1e86dd" class="outline-4">
|
||||||
<h4 id="org0a43804"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
<h4 id="orgf1e86dd"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||||
@ -2802,10 +2802,10 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5a52e28" class="outline-4">
|
<div id="outline-container-orgeab274c" class="outline-4">
|
||||||
<h4 id="org5a52e28"><span class="section-number-4">3.1.2</span> API</h4>
|
<h4 id="orgeab274c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<table id="org9c24675" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0910612" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -2914,8 +2914,8 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgccb3cd7" class="outline-4">
|
<div id="outline-container-org7f96e9b" class="outline-4">
|
||||||
<h4 id="orgccb3cd7"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
<h4 id="org7f96e9b"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-3">
|
<div class="outline-text-4" id="text-3-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>LDS >= 2</code></li>
|
<li><code>LDS >= 2</code></li>
|
||||||
@ -2932,8 +2932,8 @@ If the determinant is passed it will only be partially updated if there were any
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc2deaee" class="outline-4">
|
<div id="outline-container-org769710a" class="outline-4">
|
||||||
<h4 id="orgc2deaee"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="org769710a"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -3054,8 +3054,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge9ea163" class="outline-5">
|
<div id="outline-container-orge2cf663" class="outline-5">
|
||||||
<h5 id="orge9ea163"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orge2cf663"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-3-1-4-1">
|
<div class="outline-text-5" id="text-3-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||||
@ -3068,8 +3068,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc560bd6" class="outline-4">
|
<div id="outline-container-org108710f" class="outline-4">
|
||||||
<h4 id="orgc560bd6"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org108710f"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-5">
|
<div class="outline-text-4" id="text-3-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||||
@ -3124,8 +3124,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf07b44b" class="outline-4">
|
<div id="outline-container-org2a9c32f" class="outline-4">
|
||||||
<h4 id="orgf07b44b"><span class="section-number-4">3.1.6</span> C sources</h4>
|
<h4 id="org2a9c32f"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-6">
|
<div class="outline-text-4" id="text-3-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||||
@ -3214,7 +3214,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org6706d49"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
<pre class="src src-c" id="orgb68e754"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||||
@ -3298,7 +3298,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="orgd344dfe"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="orgd3dbd19"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||||
@ -3390,7 +3390,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="org528320e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org8fe1a31"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</span>
|
<span style="color: #8b2252;"> context,</span>
|
||||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org53659fe" class="outline-4">
|
<div id="outline-container-org93f64b3" class="outline-4">
|
||||||
<h4 id="org53659fe"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="org93f64b3"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-7">
|
<div class="outline-text-4" id="text-3-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d344e4" class="outline-4">
|
<div id="outline-container-orgd0b7a1e" class="outline-4">
|
||||||
<h4 id="org2d344e4"><span class="section-number-4">3.1.8</span> Performance</h4>
|
<h4 id="orgd0b7a1e"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-8">
|
<div class="outline-text-4" id="text-3-1-8">
|
||||||
<p>
|
<p>
|
||||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgc02836c" class="outline-2">
|
<div id="outline-container-orgbedd88b" class="outline-2">
|
||||||
<h2 id="orgc02836c"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
<h2 id="orgbedd88b"><span class="section-number-2">4</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org3be5892" class="outline-3">
|
<div id="outline-container-org0126120" class="outline-3">
|
||||||
<h3 id="org3be5892"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
<h3 id="org0126120"><span class="section-number-3">4.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org297986e" class="outline-4">
|
<div id="outline-container-org9ac33aa" class="outline-4">
|
||||||
<h4 id="org297986e"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
<h4 id="org9ac33aa"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-1">
|
<div class="outline-text-4" id="text-4-1-1">
|
||||||
<p>
|
<p>
|
||||||
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
|
||||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1a292c3" class="outline-4">
|
<div id="outline-container-org1bf0e2f" class="outline-4">
|
||||||
<h4 id="org1a292c3"><span class="section-number-4">4.1.2</span> API</h4>
|
<h4 id="org1bf0e2f"><span class="section-number-4">4.1.2</span> API</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-2">
|
<div class="outline-text-4" id="text-4-1-2">
|
||||||
<table id="orgcdf1593" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org4650bca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -5523,8 +5523,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgca10a03" class="outline-4">
|
<div id="outline-container-org6da8aa5" class="outline-4">
|
||||||
<h4 id="orgca10a03"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
<h4 id="org6da8aa5"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-3">
|
<div class="outline-text-4" id="text-4-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -5539,8 +5539,8 @@ from applying the updates to the original matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3e2f7f2" class="outline-4">
|
<div id="outline-container-orgc38a9e4" class="outline-4">
|
||||||
<h4 id="org3e2f7f2"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
<h4 id="orgc38a9e4"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-4">
|
<div class="outline-text-4" id="text-4-1-4">
|
||||||
<p>
|
<p>
|
||||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||||
@ -5623,8 +5623,8 @@ not be used in real workloads.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2190879" class="outline-5">
|
<div id="outline-container-orge9e3cb9" class="outline-5">
|
||||||
<h5 id="org2190879"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
<h5 id="orge9e3cb9"><span class="section-number-5">4.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||||
<div class="outline-text-5" id="text-4-1-4-1">
|
<div class="outline-text-5" id="text-4-1-4-1">
|
||||||
<p>
|
<p>
|
||||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||||
@ -5637,8 +5637,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbaedd79" class="outline-4">
|
<div id="outline-container-org15943e3" class="outline-4">
|
||||||
<h4 id="orgbaedd79"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
<h4 id="org15943e3"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-5">
|
<div class="outline-text-4" id="text-4-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||||
@ -5684,11 +5684,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgfa09fc4" class="outline-4">
|
<div id="outline-container-orgfa8f211" class="outline-4">
|
||||||
<h4 id="orgfa09fc4"><span class="section-number-4">4.1.6</span> C source</h4>
|
<h4 id="orgfa8f211"><span class="section-number-4">4.1.6</span> C source</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-6">
|
<div class="outline-text-4" id="text-4-1-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-python" id="orgec6e0e7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
<pre class="src src-python" id="org4a11049"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||||
<span style="color: #8b2252;"> context,</span>
|
<span style="color: #8b2252;"> context,</span>
|
||||||
@ -6096,14 +6096,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5708742" class="outline-4">
|
<div id="outline-container-orgcfa0936" class="outline-4">
|
||||||
<h4 id="org5708742"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
<h4 id="orgcfa0936"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-7">
|
<div class="outline-text-4" id="text-4-1-7">
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org39ddfc0" class="outline-4">
|
<div id="outline-container-org4327e53" class="outline-4">
|
||||||
<h4 id="org39ddfc0"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
<h4 id="org4327e53"><span class="section-number-4">4.1.8</span> Performance…</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-8">
|
<div class="outline-text-4" id="text-4-1-8">
|
||||||
<p>
|
<p>
|
||||||
This 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.
|
||||||
@ -6111,8 +6111,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org56d172c" class="outline-4">
|
<div id="outline-container-org43f7cd0" class="outline-4">
|
||||||
<h4 id="org56d172c"><span class="section-number-4">4.1.9</span> Test</h4>
|
<h4 id="org43f7cd0"><span class="section-number-4">4.1.9</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-4-1-9">
|
<div class="outline-text-4" id="text-4-1-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||||
@ -6150,8 +6150,8 @@ rc = QMCKL_SUCCESS;
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org72f6d5b" class="outline-2">
|
<div id="outline-container-org91dd9fd" class="outline-2">
|
||||||
<h2 id="org72f6d5b"><span class="section-number-2">5</span> End of files</h2>
|
<h2 id="org91dd9fd"><span class="section-number-2">5</span> End of files</h2>
|
||||||
<div class="outline-text-2" id="text-5">
|
<div class="outline-text-2" id="text-5">
|
||||||
<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);
|
||||||
@ -6165,7 +6165,7 @@ rc = QMCKL_SUCCESS;
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:18</p>
|
<p class="date">Created: 2023-05-02 Tue 12:26</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:18 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Data for Tests</title>
|
<title>Data for Tests</title>
|
||||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org38091be">1. CHBrClF</a>
|
<li><a href="#org73edc62">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org26e5732">1.1. XYZ coordinates</a></li>
|
<li><a href="#org13c7039">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orgcea0252">1.2. Atomic basis set</a></li>
|
<li><a href="#org0dc777a">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#org0754654">1.3. Molecular orbitals</a></li>
|
<li><a href="#org24daf14">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#org7a799aa">1.4. Electron coordinates</a></li>
|
<li><a href="#orgcddf258">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7c0bdd4">2. N2</a>
|
<li><a href="#org7426daf">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd9e41af">2.1. XYZ coordinates</a></li>
|
<li><a href="#orge809ba9">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#org1fa0701">2.2. Electron coordinates</a></li>
|
<li><a href="#orgb437196">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#orgc6af371">2.3. Jastrow related data</a></li>
|
<li><a href="#orgf1a40dc">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org38091be" class="outline-2">
|
<div id="outline-container-org73edc62" class="outline-2">
|
||||||
<h2 id="org38091be"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="org73edc62"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||||
@ -350,8 +350,8 @@ and with a high maximum angular momentum.
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-org26e5732" class="outline-3">
|
<div id="outline-container-org13c7039" class="outline-3">
|
||||||
<h3 id="org26e5732"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="org13c7039"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
5
|
5
|
||||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcea0252" class="outline-3">
|
<div id="outline-container-org0dc777a" class="outline-3">
|
||||||
<h3 id="orgcea0252"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org0dc777a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
HYDROGEN
|
HYDROGEN
|
||||||
@ -1301,8 +1301,8 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0754654" class="outline-3">
|
<div id="outline-container-org24daf14" class="outline-3">
|
||||||
<h3 id="org0754654"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org24daf14"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||||
@ -60226,8 +60226,8 @@ F 1
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7a799aa" class="outline-3">
|
<div id="outline-container-orgcddf258" class="outline-3">
|
||||||
<h3 id="org7a799aa"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="orgcddf258"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
Electron coordinates are stored in atomic units in normal format.
|
Electron coordinates are stored in atomic units in normal format.
|
||||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7c0bdd4" class="outline-2">
|
<div id="outline-container-org7426daf" class="outline-2">
|
||||||
<h2 id="org7c0bdd4"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="org7426daf"><span class="section-number-2">2</span> N2</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
This test is mainly for the Jastrow factor and was supplied by
|
||||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd9e41af" class="outline-3">
|
<div id="outline-container-orge809ba9" class="outline-3">
|
||||||
<h3 id="orgd9e41af"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="orge809ba9"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<pre class="example">
|
<pre class="example">
|
||||||
2
|
2
|
||||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1fa0701" class="outline-3">
|
<div id="outline-container-orgb437196" class="outline-3">
|
||||||
<h3 id="org1fa0701"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="orgb437196"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
Electron coordinates are stored in atomic units in normal format.
|
Electron coordinates are stored in atomic units in normal format.
|
||||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc6af371" class="outline-3">
|
<div id="outline-container-orgf1a40dc" class="outline-3">
|
||||||
<h3 id="orgc6af371"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="orgf1a40dc"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
This test is mainly for the Jastrow factor and was supplied by
|
This test is mainly for the Jastrow factor and was supplied by
|
||||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:18</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:25 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>TREXIO I/O library</title>
|
<title>TREXIO I/O library</title>
|
||||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb8bbbdf">1. Local functions</a>
|
<li><a href="#org197aee5">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb13b04d">1.1. Open file</a></li>
|
<li><a href="#org9b787af">1.1. Open file</a></li>
|
||||||
<li><a href="#org399ac5b">1.2. Electron</a></li>
|
<li><a href="#org3884659">1.2. Electron</a></li>
|
||||||
<li><a href="#org991c9ca">1.3. Nucleus</a>
|
<li><a href="#org0bdb072">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0cfba80">1.3.1. Number of nuclei</a></li>
|
<li><a href="#org12efe06">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#orgd49e56c">1.3.2. Nuclear charges</a></li>
|
<li><a href="#org119c67d">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#org8211b5d">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#orgba5bc52">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgae89059">1.4. Basis set and AOs</a>
|
<li><a href="#org81ac7bd">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb1bac05">1.4.1. Basis set type</a></li>
|
<li><a href="#org41419ac">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#org0d1bf07">1.4.2. Number of shells</a></li>
|
<li><a href="#orgee4080f">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#org51376d2">1.4.3. Number of primitives</a></li>
|
<li><a href="#org85bd6f1">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#org764aad6">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#org6c88bce">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#orgd0622da">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#org4fb336d">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#org896f5ac">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#orgc45e8ac">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#orgecaaca9">1.4.7. Angular momentum</a></li>
|
<li><a href="#org1c0a5f4">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#org8c37f7a">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org777fd6b">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#org34f76cd">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#orga9e986c">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#orgf2a2db4">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#orgca5cec3">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#org04c3c1f">1.4.11. Exponents</a></li>
|
<li><a href="#org17d3d15">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#orga7c39e4">1.4.12. Coefficients</a></li>
|
<li><a href="#orgc4223af">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#org186ad2f">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#orgd34dd3d">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org3b0f02f">1.4.14. AO Normalization</a></li>
|
<li><a href="#orgb66d19c">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbe5fd58">1.5. Molecular orbitals</a>
|
<li><a href="#org164a0fb">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org266f803">1.5.1. Number of MOs</a></li>
|
<li><a href="#orgb4603d9">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#orga7a03f8">1.5.2. MO coefficients</a></li>
|
<li><a href="#orgb37a3c2">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org922c8e2">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org6274677">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbee4706">2. Read everything</a></li>
|
<li><a href="#org46e4cfd">2. Read everything</a></li>
|
||||||
<li><a href="#org432e16e">3. Test</a>
|
<li><a href="#orgee8962f">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org78d1bf1">3.0.1. Electrons</a></li>
|
<li><a href="#orgf639621">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org7efdfbd">3.0.2. Nuclei</a></li>
|
<li><a href="#org1f401fc">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#orgdb46a9c">3.0.3. Atomic basis</a></li>
|
<li><a href="#org49557ee">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#org93ee393">3.0.4. MO Basis</a></li>
|
<li><a href="#org9f74882">3.0.4. MO Basis</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb8bbbdf" class="outline-2">
|
<div id="outline-container-org197aee5" class="outline-2">
|
||||||
<h2 id="orgb8bbbdf"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org197aee5"><span class="section-number-2">1</span> Local functions</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Functions defined in this section are all local: they should not be
|
Functions defined in this section are all local: they should not be
|
||||||
@ -403,8 +403,8 @@ In the functions defined in this section, we use as local variables
|
|||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb13b04d" class="outline-3">
|
<div id="outline-container-org9b787af" class="outline-3">
|
||||||
<h3 id="orgb13b04d"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="org9b787af"><span class="section-number-3">1.1</span> Open file</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
We first define a helper function to open a file by first trying to
|
We first define a helper function to open a file by first trying to
|
||||||
@ -442,8 +442,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org399ac5b" class="outline-3">
|
<div id="outline-container-org3884659" class="outline-3">
|
||||||
<h3 id="org399ac5b"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="org3884659"><span class="section-number-3">1.2</span> Electron</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
In this section we read all the data into the electron data structure.
|
In this section we read all the data into the electron data structure.
|
||||||
@ -494,8 +494,8 @@ We read the number of up-spin and down-spin electrons.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org991c9ca" class="outline-3">
|
<div id="outline-container-org0bdb072" class="outline-3">
|
||||||
<h3 id="org991c9ca"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="org0bdb072"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||||
@ -515,8 +515,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0cfba80" class="outline-4">
|
<div id="outline-container-org12efe06" class="outline-4">
|
||||||
<h4 id="org0cfba80"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="org12efe06"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-1">
|
<div class="outline-text-4" id="text-1-3-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||||
@ -539,8 +539,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd49e56c" class="outline-4">
|
<div id="outline-container-org119c67d" class="outline-4">
|
||||||
<h4 id="orgd49e56c"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="org119c67d"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-2">
|
<div class="outline-text-4" id="text-1-3-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8211b5d" class="outline-4">
|
<div id="outline-container-orgba5bc52" class="outline-4">
|
||||||
<h4 id="org8211b5d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="orgba5bc52"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||||
<div class="outline-text-4" id="text-1-3-3">
|
<div class="outline-text-4" id="text-1-3-3">
|
||||||
<p>
|
<p>
|
||||||
Now, we read the molecular geometry. It is stored in normal format
|
Now, we read the molecular geometry. It is stored in normal format
|
||||||
@ -636,8 +636,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgae89059" class="outline-3">
|
<div id="outline-container-org81ac7bd" class="outline-3">
|
||||||
<h3 id="orgae89059"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org81ac7bd"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the atomic basis set and atomic orbitals.
|
In this section we read the atomic basis set and atomic orbitals.
|
||||||
@ -663,8 +663,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb1bac05" class="outline-4">
|
<div id="outline-container-org41419ac" class="outline-4">
|
||||||
<h4 id="orgb1bac05"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="org41419ac"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-1">
|
<div class="outline-text-4" id="text-1-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||||
@ -695,8 +695,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0d1bf07" class="outline-4">
|
<div id="outline-container-orgee4080f" class="outline-4">
|
||||||
<h4 id="org0d1bf07"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="orgee4080f"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-2">
|
<div class="outline-text-4" id="text-1-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||||
@ -720,8 +720,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51376d2" class="outline-4">
|
<div id="outline-container-org85bd6f1" class="outline-4">
|
||||||
<h4 id="org51376d2"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="org85bd6f1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-3">
|
<div class="outline-text-4" id="text-1-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||||
@ -745,8 +745,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org764aad6" class="outline-4">
|
<div id="outline-container-org6c88bce" class="outline-4">
|
||||||
<h4 id="org764aad6"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="org6c88bce"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-4">
|
<div class="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd0622da" class="outline-4">
|
<div id="outline-container-org4fb336d" class="outline-4">
|
||||||
<h4 id="orgd0622da"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="org4fb336d"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-5">
|
<div class="outline-text-4" id="text-1-4-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org896f5ac" class="outline-4">
|
<div id="outline-container-orgc45e8ac" class="outline-4">
|
||||||
<h4 id="org896f5ac"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="orgc45e8ac"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-6">
|
<div class="outline-text-4" id="text-1-4-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgecaaca9" class="outline-4">
|
<div id="outline-container-org1c0a5f4" class="outline-4">
|
||||||
<h4 id="orgecaaca9"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org1c0a5f4"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-7">
|
<div class="outline-text-4" id="text-1-4-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8c37f7a" class="outline-4">
|
<div id="outline-container-org777fd6b" class="outline-4">
|
||||||
<h4 id="org8c37f7a"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org777fd6b"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-8">
|
<div class="outline-text-4" id="text-1-4-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org34f76cd" class="outline-4">
|
<div id="outline-container-orga9e986c" class="outline-4">
|
||||||
<h4 id="org34f76cd"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="orga9e986c"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-9">
|
<div class="outline-text-4" id="text-1-4-9">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2a2db4" class="outline-4">
|
<div id="outline-container-orgca5cec3" class="outline-4">
|
||||||
<h4 id="orgf2a2db4"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="orgca5cec3"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-10">
|
<div class="outline-text-4" id="text-1-4-10">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org04c3c1f" class="outline-4">
|
<div id="outline-container-org17d3d15" class="outline-4">
|
||||||
<h4 id="org04c3c1f"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="org17d3d15"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-11">
|
<div class="outline-text-4" id="text-1-4-11">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga7c39e4" class="outline-4">
|
<div id="outline-container-orgc4223af" class="outline-4">
|
||||||
<h4 id="orga7c39e4"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="orgc4223af"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-12">
|
<div class="outline-text-4" id="text-1-4-12">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org186ad2f" class="outline-4">
|
<div id="outline-container-orgd34dd3d" class="outline-4">
|
||||||
<h4 id="org186ad2f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="orgd34dd3d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-13">
|
<div class="outline-text-4" id="text-1-4-13">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3b0f02f" class="outline-4">
|
<div id="outline-container-orgb66d19c" class="outline-4">
|
||||||
<h4 id="org3b0f02f"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="orgb66d19c"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-14">
|
<div class="outline-text-4" id="text-1-4-14">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgbe5fd58" class="outline-3">
|
<div id="outline-container-org164a0fb" class="outline-3">
|
||||||
<h3 id="orgbe5fd58"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="org164a0fb"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
In this section we read the MO coefficients.
|
In this section we read the MO coefficients.
|
||||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org266f803" class="outline-4">
|
<div id="outline-container-orgb4603d9" class="outline-4">
|
||||||
<h4 id="org266f803"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="orgb4603d9"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||||
<div class="outline-text-4" id="text-1-5-1">
|
<div class="outline-text-4" id="text-1-5-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga7a03f8" class="outline-4">
|
<div id="outline-container-orgb37a3c2" class="outline-4">
|
||||||
<h4 id="orga7a03f8"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="orgb37a3c2"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||||
<div class="outline-text-4" id="text-1-5-2">
|
<div class="outline-text-4" id="text-1-5-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">{
|
<pre class="src src-c">{
|
||||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org922c8e2" class="outline-3">
|
<div id="outline-container-org6274677" class="outline-3">
|
||||||
<h3 id="org922c8e2"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org6274677"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgbee4706" class="outline-2">
|
<div id="outline-container-org46e4cfd" class="outline-2">
|
||||||
<h2 id="orgbee4706"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="org46e4cfd"><span class="section-number-2">2</span> Read everything</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org432e16e" class="outline-2">
|
<div id="outline-container-orgee8962f" class="outline-2">
|
||||||
<h2 id="org432e16e"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="orgee8962f"><span class="section-number-2">3</span> Test</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org78d1bf1" class="outline-4">
|
<div id="outline-container-orgf639621" class="outline-4">
|
||||||
<h4 id="org78d1bf1"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="orgf639621"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-1">
|
<div class="outline-text-4" id="text-3-0-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7efdfbd" class="outline-4">
|
<div id="outline-container-org1f401fc" class="outline-4">
|
||||||
<h4 id="org7efdfbd"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="org1f401fc"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-2">
|
<div class="outline-text-4" id="text-3-0-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdb46a9c" class="outline-4">
|
<div id="outline-container-org49557ee" class="outline-4">
|
||||||
<h4 id="orgdb46a9c"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="org49557ee"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-3">
|
<div class="outline-text-4" id="text-3-0-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org93ee393" class="outline-4">
|
<div id="outline-container-org9f74882" class="outline-4">
|
||||||
<h4 id="org93ee393"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="org9f74882"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||||
<div class="outline-text-4" id="text-3-0-4">
|
<div class="outline-text-4" id="text-3-0-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:25</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-04-11 Tue 17:17 -->
|
<!-- 2023-05-02 Tue 12:26 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Verificarlo CI</title>
|
<title>Verificarlo CI</title>
|
||||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1be4611">1. Verificarlo probes</a>
|
<li><a href="#org17643e7">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcbb1ba8">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org35558c0">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#org8651f28">1.2. Standard probe, without check</a></li>
|
<li><a href="#orge7d86d7">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#orgf41934d">1.3. Probe with absolute check</a></li>
|
<li><a href="#org414ec33">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#orgb38a647">1.4. Probe with relative check</a></li>
|
<li><a href="#orgbb28a1a">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#org0b3322e">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#orge9f0add">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="#org2e3b659">2. Fortran wrappers</a></li>
|
<li><a href="#orgaf1df8f">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1be4611" class="outline-2">
|
<div id="outline-container-org17643e7" class="outline-2">
|
||||||
<h2 id="org1be4611"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="org17643e7"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
This file contains utility functions to enable the Verificarlo
|
This file contains utility functions to enable the Verificarlo
|
||||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
|
|
||||||
|
|
||||||
<div id="outline-container-orgcbb1ba8" class="outline-3">
|
<div id="outline-container-org35558c0" class="outline-3">
|
||||||
<h3 id="orgcbb1ba8"><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="org35558c0"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_init_probes</span>();
|
||||||
@ -409,8 +409,8 @@ To learn more about Verificarlo CI :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8651f28" class="outline-3">
|
<div id="outline-container-orge7d86d7" class="outline-3">
|
||||||
<h3 id="org8651f28"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="orge7d86d7"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||||
@ -445,8 +445,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf41934d" class="outline-3">
|
<div id="outline-container-org414ec33" class="outline-3">
|
||||||
<h3 id="orgf41934d"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org414ec33"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||||
@ -486,8 +486,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb38a647" class="outline-3">
|
<div id="outline-container-orgbb28a1a" class="outline-3">
|
||||||
<h3 id="orgb38a647"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="orgbb28a1a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||||
@ -527,8 +527,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0b3322e" class="outline-3">
|
<div id="outline-container-orge9f0add" class="outline-3">
|
||||||
<h3 id="org0b3322e"><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="orge9f0add"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_dump_probes</span>();
|
||||||
@ -547,8 +547,8 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2e3b659" class="outline-2">
|
<div id="outline-container-orgaf1df8f" class="outline-2">
|
||||||
<h2 id="org2e3b659"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="orgaf1df8f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||||
@ -672,7 +672,7 @@ and accuracy
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-04-11 Tue 17:17</p>
|
<p class="date">Created: 2023-05-02 Tue 12:26</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user