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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: 2023-07-13 Thu 07:45</p>
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<p class="date">Created: 2023-07-13 Thu 07:46</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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qmckl.html
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<head>
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<head>
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<!-- 2023-07-13 Thu 07:45 -->
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<!-- 2023-07-13 Thu 07:46 -->
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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="#orgc4b86b4">1. Installing QMCkl</a>
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<li><a href="#org495ced2">1. Installing QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgdf1bbfb">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org549246e">1.1. Installing from the released tarball (for end users)</a></li>
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<li><a href="#org92319f0">1.2. Installing from the source repository (for developers)</a></li>
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<li><a href="#org7caf113">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="#org7170601">2. Using QMCkl</a></li>
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<li><a href="#orge7fd29b">2. Using QMCkl</a></li>
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<li><a href="#orgf70bb19">3. Developing in QMCkl</a>
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<li><a href="#orgc6b216a">3. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#org4fa365c">3.1. Literate programming</a></li>
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<li><a href="#orgd406955">3.1. Literate programming</a></li>
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<li><a href="#orgf0ea27c">3.2. Source code editing</a></li>
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<li><a href="#org53f09f3">3.2. Source code editing</a></li>
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<li><a href="#org24d2c84">3.3. Choice of the programming language</a></li>
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<li><a href="#org5fb5c1e">3.3. Choice of the programming language</a></li>
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<li><a href="#org6b5817d">3.4. Coding rules</a></li>
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<li><a href="#orgd16f5aa">3.4. Coding rules</a></li>
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<li><a href="#org5367421">3.5. Design of the library</a></li>
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<li><a href="#orgd5a5201">3.5. Design of the library</a></li>
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<li><a href="#orgec2b4c1">3.6. Naming conventions</a></li>
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<li><a href="#org4dbbbbd">3.6. Naming conventions</a></li>
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<li><a href="#org0966b83">3.7. Application programming interface</a></li>
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<li><a href="#org884d29a">3.7. Application programming interface</a></li>
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<li><a href="#orgdebca4b">3.8. Global state</a></li>
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<li><a href="#orgd42468a">3.8. Global state</a></li>
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<li><a href="#orgb895d47">3.9. Headers</a></li>
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<li><a href="#orge8c2f79">3.9. Headers</a></li>
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<li><a href="#org7ae2a90">3.10. Low-level functions</a></li>
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<li><a href="#org0d367e7">3.10. Low-level functions</a></li>
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<li><a href="#orgcabfeb4">3.11. High-level functions</a></li>
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<li><a href="#orgf4cd0cb">3.11. High-level functions</a></li>
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<li><a href="#orgcf5809a">3.12. Numerical precision</a></li>
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<li><a href="#orgb07728a">3.12. Numerical precision</a></li>
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<li><a href="#org90f4702">3.13. Algorithms</a></li>
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<li><a href="#org5937c53">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-orgc4b86b4" class="outline-2">
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<div id="outline-container-org495ced2" class="outline-2">
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<h2 id="orgc4b86b4"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<h2 id="org495ced2"><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-orgdf1bbfb" class="outline-3">
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<div id="outline-container-org549246e" class="outline-3">
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<h3 id="orgdf1bbfb"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<h3 id="org549246e"><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-org92319f0" class="outline-3">
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<div id="outline-container-org7caf113" class="outline-3">
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<h3 id="org92319f0"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<h3 id="org7caf113"><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-org7170601" class="outline-2">
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<div id="outline-container-orge7fd29b" class="outline-2">
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<h2 id="org7170601"><span class="section-number-2">2</span> Using QMCkl</h2>
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<h2 id="orge7fd29b"><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-orgf70bb19" class="outline-2">
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<div id="outline-container-orgc6b216a" class="outline-2">
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<h2 id="orgf70bb19"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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<h2 id="orgc6b216a"><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-org4fa365c" class="outline-3">
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<div id="outline-container-orgd406955" class="outline-3">
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<h3 id="org4fa365c"><span class="section-number-3">3.1</span> Literate programming</h3>
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<h3 id="orgd406955"><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-orgf0ea27c" class="outline-3">
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<div id="outline-container-org53f09f3" class="outline-3">
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<h3 id="orgf0ea27c"><span class="section-number-3">3.2</span> Source code editing</h3>
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<h3 id="org53f09f3"><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-org24d2c84" class="outline-3">
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<div id="outline-container-org5fb5c1e" class="outline-3">
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<h3 id="org24d2c84"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<h3 id="org5fb5c1e"><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-org6b5817d" class="outline-3">
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<div id="outline-container-orgd16f5aa" class="outline-3">
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<h3 id="org6b5817d"><span class="section-number-3">3.4</span> Coding rules</h3>
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<h3 id="orgd16f5aa"><span class="section-number-3">3.4</span> Coding rules</h3>
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<div class="outline-text-3" id="text-3-4">
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<div class="outline-text-3" id="text-3-4">
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<p>
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<p>
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The authors should follow the recommendations of the C99
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The authors should follow the recommendations of the C99
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@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org5367421" class="outline-3">
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<div id="outline-container-orgd5a5201" class="outline-3">
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<h3 id="org5367421"><span class="section-number-3">3.5</span> Design of the library</h3>
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<h3 id="orgd5a5201"><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-orgec2b4c1" class="outline-3">
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<div id="outline-container-org4dbbbbd" class="outline-3">
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<h3 id="orgec2b4c1"><span class="section-number-3">3.6</span> Naming conventions</h3>
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<h3 id="org4dbbbbd"><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-org0966b83" class="outline-3">
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<div id="outline-container-org884d29a" class="outline-3">
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<h3 id="org0966b83"><span class="section-number-3">3.7</span> Application programming interface</h3>
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<h3 id="org884d29a"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||||
<div class="outline-text-3" id="text-3-7">
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<div class="outline-text-3" id="text-3-7">
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<p>
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<p>
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In the C language, the number of bits used by the integer types can change
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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</div>
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<div id="outline-container-orgdebca4b" class="outline-3">
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<div id="outline-container-orgd42468a" class="outline-3">
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<h3 id="orgdebca4b"><span class="section-number-3">3.8</span> Global state</h3>
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<h3 id="orgd42468a"><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="org7d385ac">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="orge7df514">=context=</a> contains the global
|
||||||
state of the library, and is used as the first argument of many
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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QMCkl functions.
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</p>
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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<div id="outline-container-orgb895d47" class="outline-3">
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<div id="outline-container-orge8c2f79" class="outline-3">
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<h3 id="orgb895d47"><span class="section-number-3">3.9</span> Headers</h3>
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<h3 id="orge8c2f79"><span class="section-number-3">3.9</span> Headers</h3>
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<div class="outline-text-3" id="text-3-9">
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<div class="outline-text-3" id="text-3-9">
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<p>
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<p>
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||||||
A single <code>qmckl.h</code> header to be distributed by the library
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A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org7ae2a90" class="outline-3">
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<h3 id="org7ae2a90"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
<h3 id="org0d367e7"><span class="section-number-3">3.10</span> Low-level functions</h3>
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||||||
<div class="outline-text-3" id="text-3-10">
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<div class="outline-text-3" id="text-3-10">
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<p>
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<p>
|
||||||
Low-level functions are very simple functions which are leaves of
|
Low-level functions are very simple functions which are leaves of
|
||||||
@ -813,14 +813,14 @@ the function call tree (they don't call any other QMCkl function).
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|
|
||||||
<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="#org7d385ac"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
<a href="#orge7df514"><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-orgcabfeb4" class="outline-3">
|
<div id="outline-container-orgf4cd0cb" class="outline-3">
|
||||||
<h3 id="orgcabfeb4"><span class="section-number-3">3.11</span> High-level functions</h3>
|
<h3 id="orgf4cd0cb"><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-orgcf5809a" class="outline-3">
|
<div id="outline-container-orgb07728a" class="outline-3">
|
||||||
<h3 id="orgcf5809a"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
<h3 id="orgb07728a"><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="#org7d385ac"><code>context</code></a> variable.
|
specified in the <a href="#orge7df514"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<p>
|
<p>
|
||||||
@ -909,8 +909,8 @@ following points :
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org90f4702" class="outline-3">
|
<div id="outline-container-org5937c53" class="outline-3">
|
||||||
<h3 id="org90f4702"><span class="section-number-3">3.13</span> Algorithms</h3>
|
<h3 id="org5937c53"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
|
|||||||
208
qmckl_ao.html
208
qmckl_ao.html
@ -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="#org9e28b29">1. Introduction</a></li>
|
<li><a href="#org5936613">1. Introduction</a></li>
|
||||||
<li><a href="#org1ecbfed">2. Context</a>
|
<li><a href="#org641a0ed">2. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge5750f9">2.1. Constant data</a>
|
<li><a href="#org261b71d">2.1. Constant data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7758c8b">2.1.1. Initialization functions</a>
|
<li><a href="#orge6807c1">2.1.1. Initialization functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org670e391">2.1.1.1. C interface</a></li>
|
<li><a href="#org6a00ca1">2.1.1.1. C interface</a></li>
|
||||||
<li><a href="#orgc1c1379">2.1.1.2. Fortran interface</a></li>
|
<li><a href="#org4682170">2.1.1.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org171bd80">2.1.2. Access functions</a>
|
<li><a href="#org25b5bda">2.1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org373e7bb">2.1.2.1. C interface</a></li>
|
<li><a href="#orgce150c8">2.1.2.1. C interface</a></li>
|
||||||
<li><a href="#org08512c6">2.1.2.2. Fortran interface</a></li>
|
<li><a href="#org8550dc2">2.1.2.2. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2e60890">2.2. Computed data</a>
|
<li><a href="#org49e3d1e">2.2. Computed data</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3162fba">2.2.1. After initialization</a></li>
|
<li><a href="#org4ac4af4">2.2.1. After initialization</a></li>
|
||||||
<li><a href="#orge41c9d9">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
<li><a href="#orgeeac4bc">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||||
<li><a href="#org6776182">2.2.3. Access functions</a></li>
|
<li><a href="#orgecd4cdf">2.2.3. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgcb506cd">3. Radial part</a>
|
<li><a href="#orgf2f955c">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgaa254db">3.1. General functions for Gaussian basis functions</a></li>
|
<li><a href="#org76dd38e">3.1. General functions for Gaussian basis functions</a></li>
|
||||||
<li><a href="#org0e92fa7">3.2. Computation of primitives</a></li>
|
<li><a href="#org7624cda">3.2. Computation of primitives</a></li>
|
||||||
<li><a href="#org501a88e">3.3. Computation of shells</a></li>
|
<li><a href="#orgaa058d1">3.3. Computation of shells</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org02d9fee">4. Polynomial part</a>
|
<li><a href="#org69e5425">4. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6f6e593">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
<li><a href="#orgdf6a39e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||||
<li><a href="#orgec09361">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
<li><a href="#orgcb44e10">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8e7a425">5. Combining radial and polynomial parts</a>
|
<li><a href="#org2e11511">5. Combining radial and polynomial parts</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgc40206e">5.1. Values only</a>
|
<li><a href="#org610d2a7">5.1. Values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1388929">5.1.1. Unoptimized version</a></li>
|
<li><a href="#org15ce203">5.1.1. Unoptimized version</a></li>
|
||||||
<li><a href="#orgb6ac53d">5.1.2. HPC version</a></li>
|
<li><a href="#org0797d75">5.1.2. HPC version</a></li>
|
||||||
<li><a href="#org973e316">5.1.3. Interfaces</a></li>
|
<li><a href="#org04c70f7">5.1.3. Interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf6e8c84">5.2. Value, gradients, Laplacian</a>
|
<li><a href="#orgfa1ac75">5.2. Value, gradients, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd8a257a">5.2.1. Reference version</a></li>
|
<li><a href="#orgf094a1c">5.2.1. Reference version</a></li>
|
||||||
<li><a href="#org27dae16">5.2.2. HPC version</a></li>
|
<li><a href="#org79f2bb6">5.2.2. HPC version</a></li>
|
||||||
<li><a href="#orgfd555ec">5.2.3. Interfaces</a></li>
|
<li><a href="#org746b495">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-org9e28b29" class="outline-2">
|
<div id="outline-container-org5936613" class="outline-2">
|
||||||
<h2 id="org9e28b29"><span class="section-number-2">1</span> Introduction</h2>
|
<h2 id="org5936613"><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-org1ecbfed" class="outline-2">
|
<div id="outline-container-org641a0ed" class="outline-2">
|
||||||
<h2 id="org1ecbfed"><span class="section-number-2">2</span> Context</h2>
|
<h2 id="org641a0ed"><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-orge5750f9" class="outline-3">
|
<div id="outline-container-org261b71d" class="outline-3">
|
||||||
<h3 id="orge5750f9"><span class="section-number-3">2.1</span> Constant data</h3>
|
<h3 id="org261b71d"><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="org4172f56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc790c3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -709,7 +709,7 @@ calling the functions:
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-C" id="orgdc87319"><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="org53ce205"><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="orgacccbce"><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="orga44137a"><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-org7758c8b" class="outline-4">
|
<div id="outline-container-orge6807c1" class="outline-4">
|
||||||
<h4 id="org7758c8b"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
<h4 id="orge6807c1"><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="#org1ecbfed">2</a>.
|
equal of larger than the value given in the table of section <a href="#org641a0ed">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org670e391" class="outline-5">
|
<div id="outline-container-org6a00ca1" class="outline-5">
|
||||||
<h5 id="org670e391"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
<h5 id="org6a00ca1"><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-orgc1c1379" class="outline-5">
|
<div id="outline-container-org4682170" class="outline-5">
|
||||||
<h5 id="orgc1c1379"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
<h5 id="org4682170"><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-org171bd80" class="outline-4">
|
<div id="outline-container-org25b5bda" class="outline-4">
|
||||||
<h4 id="org171bd80"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
<h4 id="org25b5bda"><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="#org1ecbfed">2</a>.
|
equal of larger than the value given in the table of section <a href="#org641a0ed">2</a>.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org373e7bb" class="outline-5">
|
<div id="outline-container-orgce150c8" class="outline-5">
|
||||||
<h5 id="org373e7bb"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
<h5 id="orgce150c8"><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-org08512c6" class="outline-5">
|
<div id="outline-container-org8550dc2" class="outline-5">
|
||||||
<h5 id="org08512c6"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
<h5 id="org8550dc2"><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-org2e60890" class="outline-3">
|
<div id="outline-container-org49e3d1e" class="outline-3">
|
||||||
<h3 id="org2e60890"><span class="section-number-3">2.2</span> Computed data</h3>
|
<h3 id="org49e3d1e"><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-org3162fba" class="outline-4">
|
<div id="outline-container-org4ac4af4" class="outline-4">
|
||||||
<h4 id="org3162fba"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
<h4 id="org4ac4af4"><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-orge41c9d9" class="outline-4">
|
<div id="outline-container-orgeeac4bc" class="outline-4">
|
||||||
<h4 id="orge41c9d9"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
<h4 id="orgeeac4bc"><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-org6776182" class="outline-4">
|
<div id="outline-container-orgecd4cdf" class="outline-4">
|
||||||
<h4 id="org6776182"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
<h4 id="orgecd4cdf"><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="#org0e92fa7">3.2</a>.
|
See section <a href="#org7624cda">3.2</a>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
@ -1568,7 +1568,7 @@ See section <a href="#org0e92fa7">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="#org501a88e">3.3</a>.
|
evaluated at the current coordinates. See section <a href="#orgaa058d1">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="#org501a88e">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="#org8e7a425">5</a>.
|
See section <a href="#org2e11511">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="#org8e7a425">5</a>.
|
the current coordinates. See section <a href="#org2e11511">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-orgcb506cd" class="outline-2">
|
<div id="outline-container-orgf2f955c" class="outline-2">
|
||||||
<h2 id="orgcb506cd"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="orgf2f955c"><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-orgaa254db" class="outline-3">
|
<div id="outline-container-org76dd38e" class="outline-3">
|
||||||
<h3 id="orgaa254db"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
<h3 id="org76dd38e"><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-org0e92fa7" class="outline-3">
|
<div id="outline-container-org7624cda" class="outline-3">
|
||||||
<h3 id="org0e92fa7"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
<h3 id="org7624cda"><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="org29a13ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb190cb3" 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-org501a88e" class="outline-3">
|
<div id="outline-container-orgaa058d1" class="outline-3">
|
||||||
<h3 id="org501a88e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
<h3 id="orgaa058d1"><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="orgc4a11e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org31536a5" 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-org02d9fee" class="outline-2">
|
<div id="outline-container-org69e5425" class="outline-2">
|
||||||
<h2 id="org02d9fee"><span class="section-number-2">4</span> Polynomial part</h2>
|
<h2 id="org69e5425"><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-org6f6e593" class="outline-3">
|
<div id="outline-container-orgdf6a39e" class="outline-3">
|
||||||
<h3 id="org6f6e593"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
<h3 id="orgdf6a39e"><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="org1329162" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6dae832" 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-orgec09361" class="outline-3">
|
<div id="outline-container-orgcb44e10" class="outline-3">
|
||||||
<h3 id="orgec09361"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="orgcb44e10"><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="org7958e10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org160ce5d" 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-org8e7a425" class="outline-2">
|
<div id="outline-container-org2e11511" class="outline-2">
|
||||||
<h2 id="org8e7a425"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
<h2 id="org2e11511"><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-orgc40206e" class="outline-3">
|
<div id="outline-container-org610d2a7" class="outline-3">
|
||||||
<h3 id="orgc40206e"><span class="section-number-3">5.1</span> Values only</h3>
|
<h3 id="org610d2a7"><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-org1388929" class="outline-4">
|
<div id="outline-container-org15ce203" class="outline-4">
|
||||||
<h4 id="org1388929"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
<h4 id="org15ce203"><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="org6590f82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1956396" 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-orgb6ac53d" class="outline-4">
|
<div id="outline-container-org0797d75" class="outline-4">
|
||||||
<h4 id="orgb6ac53d"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
<h4 id="org0797d75"><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="org8471b39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgbf4f64e" 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-org973e316" class="outline-4">
|
<div id="outline-container-org04c70f7" class="outline-4">
|
||||||
<h4 id="org973e316"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
<h4 id="org04c70f7"><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-orgf6e8c84" class="outline-3">
|
<div id="outline-container-orgfa1ac75" class="outline-3">
|
||||||
<h3 id="orgf6e8c84"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
<h3 id="orgfa1ac75"><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>
|
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|
||||||
<div id="outline-container-orgd8a257a" class="outline-4">
|
<div id="outline-container-orgf094a1c" class="outline-4">
|
||||||
<h4 id="orgd8a257a"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
<h4 id="orgf094a1c"><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="orgf135a21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org165430f" 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-org27dae16" class="outline-4">
|
<div id="outline-container-org79f2bb6" class="outline-4">
|
||||||
<h4 id="org27dae16"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
<h4 id="org79f2bb6"><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="org2549997" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf07d302" 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-orgfd555ec" class="outline-4">
|
<div id="outline-container-org746b495" class="outline-4">
|
||||||
<h4 id="orgfd555ec"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
<h4 id="org746b495"><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> (
|
||||||
|
|||||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>BLAS functions</title>
|
<title>BLAS functions</title>
|
||||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org31be4ae">-</a></li>
|
<li><a href="#org81dadc4">-</a></li>
|
||||||
<li><a href="#orgeeb9716">1. Data types</a>
|
<li><a href="#org4f1d253">1. Data types</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb7d7615">1.1. Vector</a></li>
|
<li><a href="#orge30817b">1.1. Vector</a></li>
|
||||||
<li><a href="#org37ea30c">1.2. Matrix</a></li>
|
<li><a href="#orgc09b0ca">1.2. Matrix</a></li>
|
||||||
<li><a href="#orgd122ab3">1.3. Tensor</a></li>
|
<li><a href="#orgdd2c187">1.3. Tensor</a></li>
|
||||||
<li><a href="#orgbede2dc">1.4. Reshaping</a>
|
<li><a href="#org1a1a566">1.4. Reshaping</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga141cea">1.4.1. Vector -> Matrix</a></li>
|
<li><a href="#orgaaa7c26">1.4.1. Vector -> Matrix</a></li>
|
||||||
<li><a href="#org5b11edc">1.4.2. Vector -> Tensor</a></li>
|
<li><a href="#orgba0abf8">1.4.2. Vector -> Tensor</a></li>
|
||||||
<li><a href="#org204d2de">1.4.3. Matrix -> Vector</a></li>
|
<li><a href="#org901a9d7">1.4.3. Matrix -> Vector</a></li>
|
||||||
<li><a href="#org4aef2fb">1.4.4. Matrix -> Tensor</a></li>
|
<li><a href="#org6d368f2">1.4.4. Matrix -> Tensor</a></li>
|
||||||
<li><a href="#orgebb9f85">1.4.5. Tensor -> Vector</a></li>
|
<li><a href="#orga187638">1.4.5. Tensor -> Vector</a></li>
|
||||||
<li><a href="#org324ef26">1.4.6. Tensor -> Matrix</a></li>
|
<li><a href="#orgf58bf07">1.4.6. Tensor -> Matrix</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org5d01070">1.5. Access macros</a></li>
|
<li><a href="#org0322bfc">1.5. Access macros</a></li>
|
||||||
<li><a href="#org51cec20">1.6. Set all elements</a>
|
<li><a href="#orgaf942e0">1.6. Set all elements</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8cd889a">1.6.1. Vector</a></li>
|
<li><a href="#orge041e88">1.6.1. Vector</a></li>
|
||||||
<li><a href="#org79c143b">1.6.2. Matrix</a></li>
|
<li><a href="#orgfca1c1e">1.6.2. Matrix</a></li>
|
||||||
<li><a href="#orge9bfe09">1.6.3. Tensor</a></li>
|
<li><a href="#org29a26c0">1.6.3. Tensor</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2bb70cb">1.7. Copy to/from to <code>double*</code></a></li>
|
<li><a href="#org71de063">1.7. Copy to/from to <code>double*</code></a></li>
|
||||||
<li><a href="#org70c9f87">1.8. Allocate and copy to <code>double*</code></a></li>
|
<li><a href="#org2a864c7">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgef55045">2. Matrix operations</a>
|
<li><a href="#org1f8d0a3">2. Matrix operations</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd47da35">2.1. <code>qmckl_dgemm</code></a></li>
|
<li><a href="#org04892bd">2.1. <code>qmckl_dgemm</code></a></li>
|
||||||
<li><a href="#org9cc6947">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
<li><a href="#org6492fc7">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||||
<li><a href="#orgee533fb">2.3. <code>qmckl_matmul</code></a></li>
|
<li><a href="#orga1c7bd5">2.3. <code>qmckl_matmul</code></a></li>
|
||||||
<li><a href="#orgb455339">2.4. <code>qmckl_adjugate</code></a></li>
|
<li><a href="#org04a9da3">2.4. <code>qmckl_adjugate</code></a></li>
|
||||||
<li><a href="#org9d9cb43">2.5. <code>qmckl_adjugate_safe</code></a>
|
<li><a href="#org8b8ef05">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8c6a8ff">2.5.1. C interface</a></li>
|
<li><a href="#orgc8827e3">2.5.1. C interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9b70a87">2.6. <code>qmckl_transpose</code></a></li>
|
<li><a href="#orga6fc52d">2.6. <code>qmckl_transpose</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org45d6931">3. Utilities</a></li>
|
<li><a href="#orgb79f6b6">3. Utilities</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org31be4ae" class="outline-2">
|
<div id="outline-container-org81dadc4" class="outline-2">
|
||||||
<h2 id="org31be4ae">-</h2>
|
<h2 id="org81dadc4">-</h2>
|
||||||
<div class="outline-text-2" id="text-org31be4ae">
|
<div class="outline-text-2" id="text-org81dadc4">
|
||||||
<p>
|
<p>
|
||||||
Basic linear algebra data types and operations are described in this file.
|
Basic linear algebra data types and operations are described in this file.
|
||||||
The data types are private, so that HPC implementations can use
|
The data types are private, so that HPC implementations can use
|
||||||
@ -409,12 +409,12 @@ are not intended to be passed to external codes.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgeeb9716" class="outline-2">
|
<div id="outline-container-org4f1d253" class="outline-2">
|
||||||
<h2 id="orgeeb9716"><span class="section-number-2">1</span> Data types</h2>
|
<h2 id="org4f1d253"><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-orgb7d7615" class="outline-3">
|
<div id="outline-container-orge30817b" class="outline-3">
|
||||||
<h3 id="orgb7d7615"><span class="section-number-3">1.1</span> Vector</h3>
|
<h3 id="orge30817b"><span class="section-number-3">1.1</span> Vector</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org37ea30c" class="outline-3">
|
<div id="outline-container-orgc09b0ca" class="outline-3">
|
||||||
<h3 id="org37ea30c"><span class="section-number-3">1.2</span> Matrix</h3>
|
<h3 id="orgc09b0ca"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd122ab3" class="outline-3">
|
<div id="outline-container-orgdd2c187" class="outline-3">
|
||||||
<h3 id="orgd122ab3"><span class="section-number-3">1.3</span> Tensor</h3>
|
<h3 id="orgdd2c187"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
@ -597,16 +597,16 @@ is zero.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbede2dc" class="outline-3">
|
<div id="outline-container-org1a1a566" class="outline-3">
|
||||||
<h3 id="orgbede2dc"><span class="section-number-3">1.4</span> Reshaping</h3>
|
<h3 id="org1a1a566"><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-orga141cea" class="outline-4">
|
<div id="outline-container-orgaaa7c26" class="outline-4">
|
||||||
<h4 id="orga141cea"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
<h4 id="orgaaa7c26"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-1">
|
<div class="outline-text-4" id="text-1-4-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -622,8 +622,8 @@ Reshapes a vector into a matrix.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5b11edc" class="outline-4">
|
<div id="outline-container-orgba0abf8" class="outline-4">
|
||||||
<h4 id="org5b11edc"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
<h4 id="orgba0abf8"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-2">
|
<div class="outline-text-4" id="text-1-4-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org204d2de" class="outline-4">
|
<div id="outline-container-org901a9d7" class="outline-4">
|
||||||
<h4 id="org204d2de"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
<h4 id="org901a9d7"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-3">
|
<div class="outline-text-4" id="text-1-4-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4aef2fb" class="outline-4">
|
<div id="outline-container-org6d368f2" class="outline-4">
|
||||||
<h4 id="org4aef2fb"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
<h4 id="org6d368f2"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-4">
|
<div class="outline-text-4" id="text-1-4-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgebb9f85" class="outline-4">
|
<div id="outline-container-orga187638" class="outline-4">
|
||||||
<h4 id="orgebb9f85"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
<h4 id="orga187638"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-5">
|
<div class="outline-text-4" id="text-1-4-5">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org324ef26" class="outline-4">
|
<div id="outline-container-orgf58bf07" class="outline-4">
|
||||||
<h4 id="org324ef26"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
<h4 id="orgf58bf07"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-4-6">
|
<div class="outline-text-4" id="text-1-4-6">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5d01070" class="outline-3">
|
<div id="outline-container-org0322bfc" class="outline-3">
|
||||||
<h3 id="org5d01070"><span class="section-number-3">1.5</span> Access macros</h3>
|
<h3 id="org0322bfc"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
Macros are provided to ease the access to vectors, matrices and
|
Macros are provided to ease the access to vectors, matrices and
|
||||||
@ -730,12 +730,12 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51cec20" class="outline-3">
|
<div id="outline-container-orgaf942e0" class="outline-3">
|
||||||
<h3 id="org51cec20"><span class="section-number-3">1.6</span> Set all elements</h3>
|
<h3 id="orgaf942e0"><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-org8cd889a" class="outline-4">
|
<div id="outline-container-orge041e88" class="outline-4">
|
||||||
<h4 id="org8cd889a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
<h4 id="orge041e88"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-1">
|
<div class="outline-text-4" id="text-1-6-1">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||||
@ -745,8 +745,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org79c143b" class="outline-4">
|
<div id="outline-container-orgfca1c1e" class="outline-4">
|
||||||
<h4 id="org79c143b"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
<h4 id="orgfca1c1e"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-2">
|
<div class="outline-text-4" id="text-1-6-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||||
@ -756,8 +756,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge9bfe09" class="outline-4">
|
<div id="outline-container-org29a26c0" class="outline-4">
|
||||||
<h4 id="orge9bfe09"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
<h4 id="org29a26c0"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||||
<div class="outline-text-4" id="text-1-6-3">
|
<div class="outline-text-4" id="text-1-6-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||||
@ -768,8 +768,8 @@ For example:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2bb70cb" class="outline-3">
|
<div id="outline-container-org71de063" class="outline-3">
|
||||||
<h3 id="org2bb70cb"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
<h3 id="org71de063"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-7">
|
<div class="outline-text-3" id="text-1-7">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||||
@ -851,8 +851,8 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org70c9f87" class="outline-3">
|
<div id="outline-container-org2a864c7" class="outline-3">
|
||||||
<h3 id="org70c9f87"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
<h3 id="org2a864c7"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-8">
|
<div class="outline-text-3" id="text-1-8">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
<pre class="src src-c"><span style="color: #228b22;">double</span>* <span style="color: #0000ff;">qmckl_alloc_double_of_vector</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgef55045" class="outline-2">
|
<div id="outline-container-org1f8d0a3" class="outline-2">
|
||||||
<h2 id="orgef55045"><span class="section-number-2">2</span> Matrix operations</h2>
|
<h2 id="org1f8d0a3"><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-orgd47da35" class="outline-3">
|
<div id="outline-container-org04892bd" class="outline-3">
|
||||||
<h3 id="orgd47da35"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
<h3 id="org04892bd"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication with a BLAS interface:
|
Matrix multiplication with a BLAS interface:
|
||||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org8a937e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7cbb741" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1052,8 +1052,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9cc6947" class="outline-3">
|
<div id="outline-container-org6492fc7" class="outline-3">
|
||||||
<h3 id="org9cc6947"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
<h3 id="org6492fc7"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-2">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_dgemm</code>
|
||||||
@ -1062,7 +1062,7 @@ are required primarily for the Python API, where compatibility with
|
|||||||
NumPy arrays implies that sizes of the input and output arrays are provided.
|
NumPy arrays implies that sizes of the input and output arrays are provided.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org8ea27bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org421264f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1248,8 +1248,8 @@ Requirements:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgee533fb" class="outline-3">
|
<div id="outline-container-orga1c7bd5" class="outline-3">
|
||||||
<h3 id="orgee533fb"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
<h3 id="orga1c7bd5"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-3">
|
<div class="outline-text-3" id="text-2-3">
|
||||||
<p>
|
<p>
|
||||||
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||||
@ -1261,7 +1261,7 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
\]
|
\]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org3b4aa0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgaeb3c61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb455339" class="outline-3">
|
<div id="outline-container-org04a9da3" class="outline-3">
|
||||||
<h3 id="orgb455339"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
<h3 id="org04a9da3"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-4">
|
<div class="outline-text-3" id="text-2-4">
|
||||||
<p>
|
<p>
|
||||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||||
@ -1374,7 +1374,7 @@ of \(\mathbf{A}\).
|
|||||||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org4796997" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge296638" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9d9cb43" class="outline-3">
|
<div id="outline-container-org8b8ef05" class="outline-3">
|
||||||
<h3 id="org9d9cb43"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
<h3 id="org8b8ef05"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-5">
|
<div class="outline-text-3" id="text-2-5">
|
||||||
<p>
|
<p>
|
||||||
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
"Size-safe" proxy function with the same functionality as <code>qmckl_adjugate</code>
|
||||||
@ -1581,7 +1581,7 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
|
|||||||
</p>
|
</p>
|
||||||
|
|
||||||
|
|
||||||
<table id="org9579585" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org446c3a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8c6a8ff" class="outline-4">
|
<div id="outline-container-orgc8827e3" class="outline-4">
|
||||||
<h4 id="org8c6a8ff"><span class="section-number-4">2.5.1</span> C interface</h4>
|
<h4 id="orgc8827e3"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org9b70a87" class="outline-3">
|
<div id="outline-container-orga6fc52d" class="outline-3">
|
||||||
<h3 id="org9b70a87"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
<h3 id="orga6fc52d"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-6">
|
<div class="outline-text-3" id="text-2-6">
|
||||||
<p>
|
<p>
|
||||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org45d6931" class="outline-2">
|
<div id="outline-container-orgb79f6b6" class="outline-2">
|
||||||
<h2 id="org45d6931"><span class="section-number-2">3</span> Utilities</h2>
|
<h2 id="orgb79f6b6"><span class="section-number-2">3</span> Utilities</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Trick to make MKL efficient on AMD
|
Trick to make MKL efficient on AMD
|
||||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#orgde0facb">1. Context handling</a>
|
<li><a href="#orgb79c36e">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org22a89c6">1.1. Data structure</a></li>
|
<li><a href="#orge95ff5b">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgb2810e0">1.2. Creation</a></li>
|
<li><a href="#orgdd1e9e5">1.2. Creation</a></li>
|
||||||
<li><a href="#org7c003a7">1.3. Locking</a></li>
|
<li><a href="#org054b320">1.3. Locking</a></li>
|
||||||
<li><a href="#org598c7ae">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#orgeb8040c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#org2f3f6f3">1.5. Destroy</a></li>
|
<li><a href="#org7b398ae">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgde0facb" class="outline-2">
|
<div id="outline-container-orgb79c36e" class="outline-2">
|
||||||
<h2 id="orgde0facb"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="orgb79c36e"><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="org5abb4cd"><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="org7c5a141"><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-org22a89c6" class="outline-3">
|
<div id="outline-container-orge95ff5b" class="outline-3">
|
||||||
<h3 id="org22a89c6"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orge95ff5b"><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="#orgb2810e0"><code>qmckl_context_create</code></a> <a href="#org2f3f6f3"><code>qmckl_context_destroy</code></a> and <a href="#org598c7ae"><code>qmckl_context_copy</code></a>
|
<a href="#orgdd1e9e5"><code>qmckl_context_create</code></a> <a href="#org7b398ae"><code>qmckl_context_destroy</code></a> and <a href="#orgeb8040c"><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-orgb2810e0" class="outline-3">
|
<div id="outline-container-orgdd1e9e5" class="outline-3">
|
||||||
<h3 id="orgb2810e0"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgdd1e9e5"><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-org7c003a7" class="outline-3">
|
<div id="outline-container-org054b320" class="outline-3">
|
||||||
<h3 id="org7c003a7"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="org054b320"><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-org598c7ae" class="outline-3">
|
<div id="outline-container-orgeb8040c" class="outline-3">
|
||||||
<h3 id="org598c7ae"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="orgeb8040c"><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-org2f3f6f3" class="outline-3">
|
<div id="outline-container-org7b398ae" class="outline-3">
|
||||||
<h3 id="org2f3f6f3"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="org7b398ae"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#org7f66f35">1. Context</a>
|
<li><a href="#orgf07ad5c">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org31c7b6c">1.1. Data structure</a></li>
|
<li><a href="#org3b94598">1.1. Data structure</a></li>
|
||||||
<li><a href="#orga6f111e">1.2. Access functions</a></li>
|
<li><a href="#org85dea6d">1.2. Access functions</a></li>
|
||||||
<li><a href="#org87460d4">1.3. Initialization functions</a></li>
|
<li><a href="#orgfccbdfa">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#orga130312">1.4. Fortran Interfaces</a></li>
|
<li><a href="#orgafea88d">1.4. Fortran Interfaces</a></li>
|
||||||
<li><a href="#orgcbf34b5">1.5. Test</a></li>
|
<li><a href="#org8e14b7f">1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9d69286">2. Computation</a>
|
<li><a href="#org370d8e1">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org00fd70e">2.1. Determinant matrix</a>
|
<li><a href="#org5719d9a">2.1. Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org227b282">2.1.1. Get</a></li>
|
<li><a href="#orgff0f3ad">2.1.1. Get</a></li>
|
||||||
<li><a href="#org2de1961">2.1.2. Provide</a></li>
|
<li><a href="#orga25c064">2.1.2. Provide</a></li>
|
||||||
<li><a href="#orgf715a32">2.1.3. Compute alpha</a></li>
|
<li><a href="#org1b55136">2.1.3. Compute alpha</a></li>
|
||||||
<li><a href="#org0945e23">2.1.4. Compute beta</a></li>
|
<li><a href="#orga74ab79">2.1.4. Compute beta</a></li>
|
||||||
<li><a href="#org3202599">2.1.5. Test</a></li>
|
<li><a href="#orgd403ac0">2.1.5. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgb5a86eb">2.2. Inverse of Determinant matrix</a>
|
<li><a href="#org278ba44">2.2. Inverse of Determinant matrix</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf17ec2a">2.2.1. Get</a></li>
|
<li><a href="#org6e92efa">2.2.1. Get</a></li>
|
||||||
<li><a href="#org052e4fa">2.2.2. Provide</a></li>
|
<li><a href="#org90e1f5e">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org8d7e6ba">2.2.3. Compute alpha</a></li>
|
<li><a href="#org8f2b626">2.2.3. Compute alpha</a></li>
|
||||||
<li><a href="#orgf3e1f66">2.2.4. Compute beta</a></li>
|
<li><a href="#orgb6769ba">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-org7f66f35" class="outline-2">
|
<div id="outline-container-orgf07ad5c" class="outline-2">
|
||||||
<h2 id="org7f66f35"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgf07ad5c"><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-org31c7b6c" class="outline-3">
|
<div id="outline-container-org3b94598" class="outline-3">
|
||||||
<h3 id="org31c7b6c"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org3b94598"><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-orga6f111e" class="outline-3">
|
<div id="outline-container-org85dea6d" class="outline-3">
|
||||||
<h3 id="orga6f111e"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org85dea6d"><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-org87460d4" class="outline-3">
|
<div id="outline-container-orgfccbdfa" class="outline-3">
|
||||||
<h3 id="org87460d4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgfccbdfa"><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-orga130312" class="outline-3">
|
<div id="outline-container-orgafea88d" class="outline-3">
|
||||||
<h3 id="orga130312"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
<h3 id="orgafea88d"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgcbf34b5" class="outline-3">
|
<div id="outline-container-org8e14b7f" class="outline-3">
|
||||||
<h3 id="orgcbf34b5"><span class="section-number-3">1.5</span> Test</h3>
|
<h3 id="org8e14b7f"><span class="section-number-3">1.5</span> Test</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9d69286" class="outline-2">
|
<div id="outline-container-org370d8e1" class="outline-2">
|
||||||
<h2 id="org9d69286"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org370d8e1"><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-org00fd70e" class="outline-3">
|
<div id="outline-container-org5719d9a" class="outline-3">
|
||||||
<h3 id="org00fd70e"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
<h3 id="org5719d9a"><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-org227b282" class="outline-4">
|
<div id="outline-container-orgff0f3ad" class="outline-4">
|
||||||
<h4 id="org227b282"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgff0f3ad"><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-org2de1961" class="outline-4">
|
<div id="outline-container-orga25c064" class="outline-4">
|
||||||
<h4 id="org2de1961"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="orga25c064"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf715a32" class="outline-4">
|
<div id="outline-container-org1b55136" class="outline-4">
|
||||||
<h4 id="orgf715a32"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
<h4 id="org1b55136"><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="orgaf0e72f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org24efe34" 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-org0945e23" class="outline-4">
|
<div id="outline-container-orga74ab79" class="outline-4">
|
||||||
<h4 id="org0945e23"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
<h4 id="orga74ab79"><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="orged57ff7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org92f88e3" 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-org3202599" class="outline-4">
|
<div id="outline-container-orgd403ac0" class="outline-4">
|
||||||
<h4 id="org3202599"><span class="section-number-4">2.1.5</span> Test</h4>
|
<h4 id="orgd403ac0"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb5a86eb" class="outline-3">
|
<div id="outline-container-org278ba44" class="outline-3">
|
||||||
<h3 id="orgb5a86eb"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
<h3 id="org278ba44"><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-orgf17ec2a" class="outline-4">
|
<div id="outline-container-org6e92efa" class="outline-4">
|
||||||
<h4 id="orgf17ec2a"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org6e92efa"><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-org052e4fa" class="outline-4">
|
<div id="outline-container-org90e1f5e" class="outline-4">
|
||||||
<h4 id="org052e4fa"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org90e1f5e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8d7e6ba" class="outline-4">
|
<div id="outline-container-org8f2b626" class="outline-4">
|
||||||
<h4 id="org8d7e6ba"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
<h4 id="org8f2b626"><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="org5d1ee0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orge0bc368" 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-orgf3e1f66" class="outline-4">
|
<div id="outline-container-orgb6769ba" class="outline-4">
|
||||||
<h4 id="orgf3e1f66"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
<h4 id="orgb6769ba"><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="org3793b11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org455f800" 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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
|
|||||||
@ -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="#org51c8c95">1. Squared distance</a>
|
<li><a href="#org45f0647">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb39e9e5">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#orgd4f8ea3">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd9dc9bc">1.1.1. Performance</a></li>
|
<li><a href="#orgd73c368">1.1.1. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orged89c49">2. Distance</a>
|
<li><a href="#org18a0ac8">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2f72f64">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#org06a62e1">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgde50b05">2.1.1. Requirements</a></li>
|
<li><a href="#org457c4b5">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#org85b7ec4">2.1.2. C header</a></li>
|
<li><a href="#org6ad7c48">2.1.2. C header</a></li>
|
||||||
<li><a href="#org359a418">2.1.3. Source</a></li>
|
<li><a href="#orgdf257a3">2.1.3. Source</a></li>
|
||||||
<li><a href="#org18f74c2">2.1.4. Performance</a></li>
|
<li><a href="#org1743f4e">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgf2ffcbb">3. Rescaled Distance</a>
|
<li><a href="#org3e34e7f">3. Rescaled Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2d1d11a">3.1. <code>qmckl_distance_rescaled</code></a>
|
<li><a href="#orgfbe8a9e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orge80ff66">3.1.1. Requirements</a></li>
|
<li><a href="#org9d90fb5">3.1.1. Requirements</a></li>
|
||||||
<li><a href="#org6b5e151">3.1.2. C header</a></li>
|
<li><a href="#org2c3b8c9">3.1.2. C header</a></li>
|
||||||
<li><a href="#orge6ca01b">3.1.3. Source</a></li>
|
<li><a href="#org5e37299">3.1.3. Source</a></li>
|
||||||
<li><a href="#org3d62e06">3.1.4. Performance</a></li>
|
<li><a href="#org52679ad">3.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8819d4d">4. Rescaled Distance Derivatives</a>
|
<li><a href="#org5915503">4. Rescaled Distance Derivatives</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org80d8925">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
<li><a href="#orgdbaeebb">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51c8c95" class="outline-2">
|
<div id="outline-container-org45f0647" class="outline-2">
|
||||||
<h2 id="org51c8c95"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="org45f0647"><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-orgb39e9e5" class="outline-3">
|
<div id="outline-container-orgd4f8ea3" class="outline-3">
|
||||||
<h3 id="orgb39e9e5"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="orgd4f8ea3"><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="orgd13261e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3c5f2c8" 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-orgd9dc9bc" class="outline-4">
|
<div id="outline-container-orgd73c368" class="outline-4">
|
||||||
<h4 id="orgd9dc9bc"><span class="section-number-4">1.1.1</span> Performance</h4>
|
<h4 id="orgd73c368"><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-orged89c49" class="outline-2">
|
<div id="outline-container-org18a0ac8" class="outline-2">
|
||||||
<h2 id="orged89c49"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="org18a0ac8"><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-org2f72f64" class="outline-3">
|
<div id="outline-container-org06a62e1" class="outline-3">
|
||||||
<h3 id="org2f72f64"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="org06a62e1"><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="org3432303" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org433f26b" 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-orgde50b05" class="outline-4">
|
<div id="outline-container-org457c4b5" class="outline-4">
|
||||||
<h4 id="orgde50b05"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org457c4b5"><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-org85b7ec4" class="outline-4">
|
<div id="outline-container-org6ad7c48" class="outline-4">
|
||||||
<h4 id="org85b7ec4"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="org6ad7c48"><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-org359a418" class="outline-4">
|
<div id="outline-container-orgdf257a3" class="outline-4">
|
||||||
<h4 id="org359a418"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="orgdf257a3"><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>
|
||||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org18f74c2" class="outline-4">
|
<div id="outline-container-org1743f4e" class="outline-4">
|
||||||
<h4 id="org18f74c2"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="org1743f4e"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf2ffcbb" class="outline-2">
|
<div id="outline-container-org3e34e7f" class="outline-2">
|
||||||
<h2 id="orgf2ffcbb"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
<h2 id="org3e34e7f"><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-org2d1d11a" class="outline-3">
|
<div id="outline-container-orgfbe8a9e" class="outline-3">
|
||||||
<h3 id="org2d1d11a"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
<h3 id="orgfbe8a9e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||||
@ -1029,7 +1029,7 @@ 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="org342b00c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb5266ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge80ff66" class="outline-4">
|
<div id="outline-container-org9d90fb5" class="outline-4">
|
||||||
<h4 id="orge80ff66"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
<h4 id="org9d90fb5"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-1">
|
<div class="outline-text-4" id="text-3-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b5e151" class="outline-4">
|
<div id="outline-container-org2c3b8c9" class="outline-4">
|
||||||
<h4 id="org6b5e151"><span class="section-number-4">3.1.2</span> C header</h4>
|
<h4 id="org2c3b8c9"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-2">
|
<div class="outline-text-4" id="text-3-1-2">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge6ca01b" class="outline-4">
|
<div id="outline-container-org5e37299" class="outline-4">
|
||||||
<h4 id="orge6ca01b"><span class="section-number-4">3.1.3</span> Source</h4>
|
<h4 id="org5e37299"><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>
|
||||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3d62e06" class="outline-4">
|
<div id="outline-container-org52679ad" class="outline-4">
|
||||||
<h4 id="org3d62e06"><span class="section-number-4">3.1.4</span> Performance</h4>
|
<h4 id="org52679ad"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-3-1-4">
|
<div class="outline-text-4" id="text-3-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||||
@ -1339,12 +1339,12 @@ 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-org8819d4d" class="outline-2">
|
<div id="outline-container-org5915503" class="outline-2">
|
||||||
<h2 id="org8819d4d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
<h2 id="org5915503"><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-org80d8925" class="outline-3">
|
<div id="outline-container-orgdbaeebb" class="outline-3">
|
||||||
<h3 id="org80d8925"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
<h3 id="orgdbaeebb"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||||
<div class="outline-text-3" id="text-4-1">
|
<div class="outline-text-3" id="text-4-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||||
@ -1399,7 +1399,7 @@ 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="org3b75416" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org051c7fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
|
|||||||
@ -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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#orgbd5d31d">1. Context</a>
|
<li><a href="#org367b85d">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0560a3d">1.1. Data structure</a></li>
|
<li><a href="#orgeb8632b">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgc987860">1.2. Initialization functions</a></li>
|
<li><a href="#orgab4c05f">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#orgbc05236">1.3. Access functions</a>
|
<li><a href="#org6ed287a">1.3. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgdae3c31">1.3.1. Number of electrons</a></li>
|
<li><a href="#orgab8c4b8">1.3.1. Number of electrons</a></li>
|
||||||
<li><a href="#org8fd522f">1.3.2. Number of walkers</a></li>
|
<li><a href="#org634168b">1.3.2. Number of walkers</a></li>
|
||||||
<li><a href="#org6e67ff7">1.3.3. Electron coordinates</a></li>
|
<li><a href="#org0e79034">1.3.3. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1054dc2">1.4. Test</a></li>
|
<li><a href="#org0f58423">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0afd64c">2. Computation</a>
|
<li><a href="#org84c4b94">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf3238db">2.1. Electron-electron distances</a>
|
<li><a href="#org865550c">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd0af205">2.1.1. Get</a></li>
|
<li><a href="#orgabcf558">2.1.1. Get</a></li>
|
||||||
<li><a href="#org3107d7b">2.1.2. Compute</a></li>
|
<li><a href="#orgb317505">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org9d7a026">2.1.3. Test</a></li>
|
<li><a href="#orga78113a">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orga851cf2">2.2. Electron-electron potential</a>
|
<li><a href="#org692ebf2">2.2. Electron-electron potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org301a6da">2.2.1. Get</a></li>
|
<li><a href="#org7909d7a">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgac13c3b">2.2.2. Compute</a></li>
|
<li><a href="#org86c52cc">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org1c1825d">2.2.3. Test</a></li>
|
<li><a href="#orgbc0ec37">2.2.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org83cc423">2.3. Electron-nucleus distances</a>
|
<li><a href="#orga7ff3ec">2.3. Electron-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgaba2a81">2.3.1. Get</a></li>
|
<li><a href="#org7ced1a6">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgbc951a0">2.3.2. Compute</a></li>
|
<li><a href="#org9cb7529">2.3.2. Compute</a></li>
|
||||||
<li><a href="#org5b1b647">2.3.3. Test</a></li>
|
<li><a href="#orgbf2eca1">2.3.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd4439a3">2.4. Electron-nucleus potential</a>
|
<li><a href="#orgf48e7a0">2.4. Electron-nucleus potential</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org53e080e">2.4.1. Get</a></li>
|
<li><a href="#orgb94db90">2.4.1. Get</a></li>
|
||||||
<li><a href="#org0679de7">2.4.2. Compute</a></li>
|
<li><a href="#orge46a049">2.4.2. Compute</a></li>
|
||||||
<li><a href="#org87fa7d8">2.4.3. Test</a></li>
|
<li><a href="#orgf7be2a3">2.4.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org12ebfd7">2.5. Generate initial coordinates</a></li>
|
<li><a href="#org12b5ee9">2.5. Generate initial coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbd5d31d" class="outline-2">
|
<div id="outline-container-org367b85d" class="outline-2">
|
||||||
<h2 id="orgbd5d31d"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org367b85d"><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-org0560a3d" class="outline-3">
|
<div id="outline-container-orgeb8632b" class="outline-3">
|
||||||
<h3 id="org0560a3d"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgeb8632b"><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-orgc987860" class="outline-3">
|
<div id="outline-container-orgab4c05f" class="outline-3">
|
||||||
<h3 id="orgc987860"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orgab4c05f"><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-orgbc05236" class="outline-3">
|
<div id="outline-container-org6ed287a" class="outline-3">
|
||||||
<h3 id="orgbc05236"><span class="section-number-3">1.3</span> Access functions</h3>
|
<h3 id="org6ed287a"><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-orgdae3c31" class="outline-4">
|
<div id="outline-container-orgab8c4b8" class="outline-4">
|
||||||
<h4 id="orgdae3c31"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
<h4 id="orgab8c4b8"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8fd522f" class="outline-4">
|
<div id="outline-container-org634168b" class="outline-4">
|
||||||
<h4 id="org8fd522f"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
<h4 id="org634168b"><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-org6e67ff7" class="outline-4">
|
<div id="outline-container-org0e79034" class="outline-4">
|
||||||
<h4 id="org6e67ff7"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
<h4 id="org0e79034"><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-org1054dc2" class="outline-3">
|
<div id="outline-container-org0f58423" class="outline-3">
|
||||||
<h3 id="org1054dc2"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org0f58423"><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-org0afd64c" class="outline-2">
|
<div id="outline-container-org84c4b94" class="outline-2">
|
||||||
<h2 id="org0afd64c"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org84c4b94"><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-orgf3238db" class="outline-3">
|
<div id="outline-container-org865550c" class="outline-3">
|
||||||
<h3 id="orgf3238db"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="org865550c"><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-orgd0af205" class="outline-4">
|
<div id="outline-container-orgabcf558" class="outline-4">
|
||||||
<h4 id="orgd0af205"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgabcf558"><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-org3107d7b" class="outline-4">
|
<div id="outline-container-orgb317505" class="outline-4">
|
||||||
<h4 id="org3107d7b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgb317505"><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="org90db91d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3cc6931" 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-org9d7a026" class="outline-4">
|
<div id="outline-container-orga78113a" class="outline-4">
|
||||||
<h4 id="org9d7a026"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orga78113a"><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-orga851cf2" class="outline-3">
|
<div id="outline-container-org692ebf2" class="outline-3">
|
||||||
<h3 id="orga851cf2"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
<h3 id="org692ebf2"><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-org301a6da" class="outline-4">
|
<div id="outline-container-org7909d7a" class="outline-4">
|
||||||
<h4 id="org301a6da"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org7909d7a"><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-orgac13c3b" class="outline-4">
|
<div id="outline-container-org86c52cc" class="outline-4">
|
||||||
<h4 id="orgac13c3b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org86c52cc"><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="orgcb6fbd0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf3e969f" 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-org1c1825d" class="outline-4">
|
<div id="outline-container-orgbc0ec37" class="outline-4">
|
||||||
<h4 id="org1c1825d"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="orgbc0ec37"><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-org83cc423" class="outline-3">
|
<div id="outline-container-orga7ff3ec" class="outline-3">
|
||||||
<h3 id="org83cc423"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
<h3 id="orga7ff3ec"><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-orgaba2a81" class="outline-4">
|
<div id="outline-container-org7ced1a6" class="outline-4">
|
||||||
<h4 id="orgaba2a81"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="org7ced1a6"><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-orgbc951a0" class="outline-4">
|
<div id="outline-container-org9cb7529" class="outline-4">
|
||||||
<h4 id="orgbc951a0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
<h4 id="org9cb7529"><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="orgc24d7ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org90e83a4" 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-org5b1b647" class="outline-4">
|
<div id="outline-container-orgbf2eca1" class="outline-4">
|
||||||
<h4 id="org5b1b647"><span class="section-number-4">2.3.3</span> Test</h4>
|
<h4 id="orgbf2eca1"><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-orgd4439a3" class="outline-3">
|
<div id="outline-container-orgf48e7a0" class="outline-3">
|
||||||
<h3 id="orgd4439a3"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
<h3 id="orgf48e7a0"><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-org53e080e" class="outline-4">
|
<div id="outline-container-orgb94db90" class="outline-4">
|
||||||
<h4 id="org53e080e"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgb94db90"><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-org0679de7" class="outline-4">
|
<div id="outline-container-orge46a049" class="outline-4">
|
||||||
<h4 id="org0679de7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
<h4 id="orge46a049"><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="orgf9e1983" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org3d52124" 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-org87fa7d8" class="outline-4">
|
<div id="outline-container-orgf7be2a3" class="outline-4">
|
||||||
<h4 id="org87fa7d8"><span class="section-number-4">2.4.3</span> Test</h4>
|
<h4 id="orgf7be2a3"><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-org12ebfd7" class="outline-3">
|
<div id="outline-container-org12b5ee9" class="outline-3">
|
||||||
<h3 id="org12ebfd7"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
<h3 id="org12b5ee9"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#orgb5ff456">-</a></li>
|
<li><a href="#org8e962b8">-</a></li>
|
||||||
<li><a href="#org564357d">1. Decoding errors</a></li>
|
<li><a href="#org85b016f">1. Decoding errors</a></li>
|
||||||
<li><a href="#org6f044bf">2. Data structure in context</a></li>
|
<li><a href="#orga40f262">2. Data structure in context</a></li>
|
||||||
<li><a href="#orgffd22cc">3. Updating errors in the context</a></li>
|
<li><a href="#orgc604eed">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org3c15512">4. Get the error</a></li>
|
<li><a href="#org347b10c">4. Get the error</a></li>
|
||||||
<li><a href="#org0876a52">5. Failing</a></li>
|
<li><a href="#orgc5e6292">5. Failing</a></li>
|
||||||
<li><a href="#org4649587">6. Last error</a>
|
<li><a href="#org1119c33">6. Last error</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org595b3f4">6.1. Fortran inteface</a></li>
|
<li><a href="#org67d21da">6.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2d2c630">7. Helper functions for debugging</a>
|
<li><a href="#org2b0ae49">7. Helper functions for debugging</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org57560f0">7.1. Fortran inteface</a></li>
|
<li><a href="#org1299338">7.1. Fortran inteface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb5ff456" class="outline-2">
|
<div id="outline-container-org8e962b8" class="outline-2">
|
||||||
<h2 id="orgb5ff456">-</h2>
|
<h2 id="org8e962b8">-</h2>
|
||||||
<div class="outline-text-2" id="text-orgb5ff456">
|
<div class="outline-text-2" id="text-org8e962b8">
|
||||||
<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="orgcd15707"><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="org6411f21"><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="orge659615" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org6e67f30" 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-org564357d" class="outline-2">
|
<div id="outline-container-org85b016f" class="outline-2">
|
||||||
<h2 id="org564357d"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="org85b016f"><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-org6f044bf" class="outline-2">
|
<div id="outline-container-orga40f262" class="outline-2">
|
||||||
<h2 id="org6f044bf"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orga40f262"><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-orgffd22cc" class="outline-2">
|
<div id="outline-container-orgc604eed" class="outline-2">
|
||||||
<h2 id="orgffd22cc"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="orgc604eed"><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-org3c15512" class="outline-2">
|
<div id="outline-container-org347b10c" class="outline-2">
|
||||||
<h2 id="org3c15512"><span class="section-number-2">4</span> Get the error</h2>
|
<h2 id="org347b10c"><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-org0876a52" class="outline-2">
|
<div id="outline-container-orgc5e6292" class="outline-2">
|
||||||
<h2 id="org0876a52"><span class="section-number-2">5</span> Failing</h2>
|
<h2 id="orgc5e6292"><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-org4649587" class="outline-2">
|
<div id="outline-container-org1119c33" class="outline-2">
|
||||||
<h2 id="org4649587"><span class="section-number-2">6</span> Last error</h2>
|
<h2 id="org1119c33"><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-org595b3f4" class="outline-3">
|
<div id="outline-container-org67d21da" class="outline-3">
|
||||||
<h3 id="org595b3f4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
<h3 id="org67d21da"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2d2c630" class="outline-2">
|
<div id="outline-container-org2b0ae49" class="outline-2">
|
||||||
<h2 id="org2d2c630"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
<h2 id="org2b0ae49"><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-org57560f0" class="outline-3">
|
<div id="outline-container-org1299338" class="outline-3">
|
||||||
<h3 id="org57560f0"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
<h3 id="org1299338"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#orga305ab7">1. Python</a>
|
<li><a href="#orgc8d064e">1. Python</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org668889e">1.1. Check numerically that MOs are orthonormal</a></li>
|
<li><a href="#orgf1f2d3c">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org779d2a5">2. Fortran</a>
|
<li><a href="#orgc8cb45e">2. Fortran</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org1841e3d">2.1. Checking errors</a></li>
|
<li><a href="#org21e6e17">2.1. Checking errors</a></li>
|
||||||
<li><a href="#org1554d67">2.2. Computing an atomic orbital on a grid</a></li>
|
<li><a href="#org014d04d">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-orga305ab7" class="outline-2">
|
<div id="outline-container-orgc8d064e" class="outline-2">
|
||||||
<h2 id="orga305ab7"><span class="section-number-2">1</span> Python</h2>
|
<h2 id="orgc8d064e"><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-org668889e" class="outline-3">
|
<div id="outline-container-orgf1f2d3c" class="outline-3">
|
||||||
<h3 id="org668889e"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
<h3 id="orgf1f2d3c"><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-org779d2a5" class="outline-2">
|
<div id="outline-container-orgc8cb45e" class="outline-2">
|
||||||
<h2 id="org779d2a5"><span class="section-number-2">2</span> Fortran</h2>
|
<h2 id="orgc8cb45e"><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-org1841e3d" class="outline-3">
|
<div id="outline-container-org21e6e17" class="outline-3">
|
||||||
<h3 id="org1841e3d"><span class="section-number-3">2.1</span> Checking errors</h3>
|
<h3 id="org21e6e17"><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="org7c714c3"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
<pre class="src src-f90" id="org8c44528"><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-org1554d67" class="outline-3">
|
<div id="outline-container-org014d04d" class="outline-3">
|
||||||
<h3 id="org1554d67"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
<h3 id="org014d04d"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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
@ -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="#orgba17452">1. Context</a>
|
<li><a href="#orgba1c9dd">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org11695f8">1.1. Data structure</a></li>
|
<li><a href="#orgd76d802">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgb772596">1.2. Access functions</a></li>
|
<li><a href="#orga3bf088">1.2. Access functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgadbe5fa">2. Computation</a>
|
<li><a href="#org3efac78">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org86e9a2d">2.1. Kinetic energy</a>
|
<li><a href="#org64b0ded">2.1. Kinetic energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgad5d79d">2.1.1. Get</a></li>
|
<li><a href="#org53e3922">2.1.1. Get</a></li>
|
||||||
<li><a href="#org6a6c234">2.1.2. Provide</a></li>
|
<li><a href="#org16b6fbc">2.1.2. Provide</a></li>
|
||||||
<li><a href="#org770ca5f">2.1.3. Compute kinetic enregy</a></li>
|
<li><a href="#org86ba7f2">2.1.3. Compute kinetic enregy</a></li>
|
||||||
<li><a href="#org7f9d222">2.1.4. Test</a></li>
|
<li><a href="#orge01ac74">2.1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org102f6f5">2.2. Potential energy</a>
|
<li><a href="#org10c1908">2.2. Potential energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7a5dfc9">2.2.1. Get</a></li>
|
<li><a href="#org61e65e2">2.2.1. Get</a></li>
|
||||||
<li><a href="#org3b0cce7">2.2.2. Provide</a></li>
|
<li><a href="#org2e8ae21">2.2.2. Provide</a></li>
|
||||||
<li><a href="#org6751f3d">2.2.3. Compute potential enregy</a></li>
|
<li><a href="#orgff851e8">2.2.3. Compute potential enregy</a></li>
|
||||||
<li><a href="#org5f0f9b2">2.2.4. Test</a></li>
|
<li><a href="#org06a8bf8">2.2.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd16f987">2.3. Local energy</a>
|
<li><a href="#org799b583">2.3. Local energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org03218d7">2.3.1. Get</a></li>
|
<li><a href="#orgb95e951">2.3.1. Get</a></li>
|
||||||
<li><a href="#org461f55a">2.3.2. Provide</a></li>
|
<li><a href="#org3f857fd">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org78a6493">2.3.3. Compute local enregy</a></li>
|
<li><a href="#org8ae2667">2.3.3. Compute local enregy</a></li>
|
||||||
<li><a href="#orgca3f34c">2.3.4. Test</a></li>
|
<li><a href="#orgdebfbcc">2.3.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org441df28">2.4. Drift vector</a>
|
<li><a href="#orgc418de6">2.4. Drift vector</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org7e09cd9">2.4.1. Get</a></li>
|
<li><a href="#orgfc5cfb5">2.4.1. Get</a></li>
|
||||||
<li><a href="#orgbb3d823">2.4.2. Provide</a></li>
|
<li><a href="#org34c20c9">2.4.2. Provide</a></li>
|
||||||
<li><a href="#org0871dc4">2.4.3. Compute drift vector</a></li>
|
<li><a href="#org74d7a08">2.4.3. Compute drift vector</a></li>
|
||||||
<li><a href="#orgdda3de8">2.4.4. Test</a></li>
|
<li><a href="#orga9483f2">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-orgba17452" class="outline-2">
|
<div id="outline-container-orgba1c9dd" class="outline-2">
|
||||||
<h2 id="orgba17452"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="orgba1c9dd"><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-org11695f8" class="outline-3">
|
<div id="outline-container-orgd76d802" class="outline-3">
|
||||||
<h3 id="org11695f8"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgd76d802"><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-orgb772596" class="outline-3">
|
<div id="outline-container-orga3bf088" class="outline-3">
|
||||||
<h3 id="orgb772596"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="orga3bf088"><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-orgadbe5fa" class="outline-2">
|
<div id="outline-container-org3efac78" class="outline-2">
|
||||||
<h2 id="orgadbe5fa"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org3efac78"><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-org86e9a2d" class="outline-3">
|
<div id="outline-container-org64b0ded" class="outline-3">
|
||||||
<h3 id="org86e9a2d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
<h3 id="org64b0ded"><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-orgad5d79d" class="outline-4">
|
<div id="outline-container-org53e3922" class="outline-4">
|
||||||
<h4 id="orgad5d79d"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org53e3922"><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-org6a6c234" class="outline-4">
|
<div id="outline-container-org16b6fbc" class="outline-4">
|
||||||
<h4 id="org6a6c234"><span class="section-number-4">2.1.2</span> Provide</h4>
|
<h4 id="org16b6fbc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org770ca5f" class="outline-4">
|
<div id="outline-container-org86ba7f2" class="outline-4">
|
||||||
<h4 id="org770ca5f"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
<h4 id="org86ba7f2"><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="org1b39275" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga91a91a" 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-org7f9d222" class="outline-4">
|
<div id="outline-container-orge01ac74" class="outline-4">
|
||||||
<h4 id="org7f9d222"><span class="section-number-4">2.1.4</span> Test</h4>
|
<h4 id="orge01ac74"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org102f6f5" class="outline-3">
|
<div id="outline-container-org10c1908" class="outline-3">
|
||||||
<h3 id="org102f6f5"><span class="section-number-3">2.2</span> Potential energy</h3>
|
<h3 id="org10c1908"><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-org7a5dfc9" class="outline-4">
|
<div id="outline-container-org61e65e2" class="outline-4">
|
||||||
<h4 id="org7a5dfc9"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="org61e65e2"><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-org3b0cce7" class="outline-4">
|
<div id="outline-container-org2e8ae21" class="outline-4">
|
||||||
<h4 id="org3b0cce7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org2e8ae21"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6751f3d" class="outline-4">
|
<div id="outline-container-orgff851e8" class="outline-4">
|
||||||
<h4 id="org6751f3d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
<h4 id="orgff851e8"><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="org79c62e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8ddc053" 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-org5f0f9b2" class="outline-4">
|
<div id="outline-container-org06a8bf8" class="outline-4">
|
||||||
<h4 id="org5f0f9b2"><span class="section-number-4">2.2.4</span> Test</h4>
|
<h4 id="org06a8bf8"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd16f987" class="outline-3">
|
<div id="outline-container-org799b583" class="outline-3">
|
||||||
<h3 id="orgd16f987"><span class="section-number-3">2.3</span> Local energy</h3>
|
<h3 id="org799b583"><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-org03218d7" class="outline-4">
|
<div id="outline-container-orgb95e951" class="outline-4">
|
||||||
<h4 id="org03218d7"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgb95e951"><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-org461f55a" class="outline-4">
|
<div id="outline-container-org3f857fd" class="outline-4">
|
||||||
<h4 id="org461f55a"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org3f857fd"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org78a6493" class="outline-4">
|
<div id="outline-container-org8ae2667" class="outline-4">
|
||||||
<h4 id="org78a6493"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
<h4 id="org8ae2667"><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="orgefd4b84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgec596ec" 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-orgca3f34c" class="outline-4">
|
<div id="outline-container-orgdebfbcc" class="outline-4">
|
||||||
<h4 id="orgca3f34c"><span class="section-number-4">2.3.4</span> Test</h4>
|
<h4 id="orgdebfbcc"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org441df28" class="outline-3">
|
<div id="outline-container-orgc418de6" class="outline-3">
|
||||||
<h3 id="org441df28"><span class="section-number-3">2.4</span> Drift vector</h3>
|
<h3 id="orgc418de6"><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-org7e09cd9" class="outline-4">
|
<div id="outline-container-orgfc5cfb5" class="outline-4">
|
||||||
<h4 id="org7e09cd9"><span class="section-number-4">2.4.1</span> Get</h4>
|
<h4 id="orgfc5cfb5"><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-orgbb3d823" class="outline-4">
|
<div id="outline-container-org34c20c9" class="outline-4">
|
||||||
<h4 id="orgbb3d823"><span class="section-number-4">2.4.2</span> Provide</h4>
|
<h4 id="org34c20c9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org0871dc4" class="outline-4">
|
<div id="outline-container-org74d7a08" class="outline-4">
|
||||||
<h4 id="org0871dc4"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
<h4 id="org74d7a08"><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="orgd1189ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga48b14d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -1366,8 +1366,8 @@ with the determinant of the wavefunction.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdda3de8" class="outline-4">
|
<div id="outline-container-orga9483f2" class="outline-4">
|
||||||
<h4 id="orgdda3de8"><span class="section-number-4">2.4.4</span> Test</h4>
|
<h4 id="orga9483f2"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|||||||
@ -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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#orgb4dd43a">1. Memory data structure for the context</a></li>
|
<li><a href="#org62d2665">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org927331c">2. Passing info to allocation routines</a></li>
|
<li><a href="#org6500209">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#org8bdbeec">3. Allocation/deallocation functions</a></li>
|
<li><a href="#orgc3859b1">3. Allocation/deallocation functions</a></li>
|
||||||
<li><a href="#orgb4e4ab5">4. Get the size of a memory block</a></li>
|
<li><a href="#org2321145">4. Get the size of a memory block</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb4dd43a" class="outline-2">
|
<div id="outline-container-org62d2665" class="outline-2">
|
||||||
<h2 id="orgb4dd43a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org62d2665"><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-org927331c" class="outline-2">
|
<div id="outline-container-org6500209" class="outline-2">
|
||||||
<h2 id="org927331c"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="org6500209"><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-org8bdbeec" class="outline-2">
|
<div id="outline-container-orgc3859b1" class="outline-2">
|
||||||
<h2 id="org8bdbeec"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="orgc3859b1"><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-orgb4e4ab5" class="outline-2">
|
<div id="outline-container-org2321145" class="outline-2">
|
||||||
<h2 id="orgb4e4ab5"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
<h2 id="org2321145"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#org8f59eb7">1. Context</a>
|
<li><a href="#org287bdc9">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3c04b7e">1.1. Data structure</a></li>
|
<li><a href="#org2b7f67a">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgbe127a0">1.2. Initialization functions</a></li>
|
<li><a href="#orgbeb3255">1.2. Initialization functions</a></li>
|
||||||
<li><a href="#org5c8c215">1.3. Cusp adjsutment functions</a></li>
|
<li><a href="#org027a33d">1.3. Cusp adjsutment functions</a></li>
|
||||||
<li><a href="#org207927d">1.4. Access functions</a>
|
<li><a href="#orgf04d7d6">1.4. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf707e97">1.4.1. Fortran interfaces</a></li>
|
<li><a href="#org65235c1">1.4.1. Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org7881e6e">1.5. Update</a>
|
<li><a href="#orga62efa4">1.5. Update</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2f9bb66">1.5.1. Fortran interface</a></li>
|
<li><a href="#org242c623">1.5.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org75cb85c">2. Computation</a>
|
<li><a href="#orgc26bd6a">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org84431ce">2.1. Parameters of the cusp-correction functions</a></li>
|
<li><a href="#org4f70f82">2.1. Parameters of the cusp-correction functions</a></li>
|
||||||
<li><a href="#org5fef250">2.2. Computation of MOs: values only</a>
|
<li><a href="#org9cafef9">2.2. Computation of MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2757743">2.2.1. Get</a></li>
|
<li><a href="#orga477b39">2.2.1. Get</a></li>
|
||||||
<li><a href="#org875fe2a">2.2.2. Provide</a></li>
|
<li><a href="#org11d33ec">2.2.2. Provide</a></li>
|
||||||
<li><a href="#orge4d02cf">2.2.3. Compute</a></li>
|
<li><a href="#orgd0ce319">2.2.3. Compute</a></li>
|
||||||
<li><a href="#org8e523d5">2.2.4. HPC version</a></li>
|
<li><a href="#orgd2e7c54">2.2.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd4fdaaf">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
<li><a href="#orgf78cfb2">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org48a41ca">2.3.1. Get</a></li>
|
<li><a href="#orgeed9658">2.3.1. Get</a></li>
|
||||||
<li><a href="#orgfbc7ee5">2.3.2. Provide</a></li>
|
<li><a href="#org400954e">2.3.2. Provide</a></li>
|
||||||
<li><a href="#org2c63dfc">2.3.3. Compute</a></li>
|
<li><a href="#orgb7c6dae">2.3.3. Compute</a></li>
|
||||||
<li><a href="#org8d7e91f">2.3.4. HPC version</a></li>
|
<li><a href="#org36b6ac1">2.3.4. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orge0818ae">2.4. Computation of cusp-corrected MOs: values only</a>
|
<li><a href="#orgeaaa4fe">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6feb3a4">2.4.1. Compute</a></li>
|
<li><a href="#org668fe10">2.4.1. Compute</a></li>
|
||||||
<li><a href="#org9f3529b">2.4.2. HPC version</a></li>
|
<li><a href="#org55058a4">2.4.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org50780b6">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
<li><a href="#org96aa4ba">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3585201">2.5.1. Compute</a></li>
|
<li><a href="#org1cba82a">2.5.1. Compute</a></li>
|
||||||
<li><a href="#org369ea8d">2.5.2. HPC version</a></li>
|
<li><a href="#org5018c84">2.5.2. HPC version</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org55b221a">2.6. Rescaling of MO coefficients</a>
|
<li><a href="#org82a5adc">2.6. Rescaling of MO coefficients</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9827dd9">2.6.1. Fortran interface</a></li>
|
<li><a href="#org71ca989">2.6.1. Fortran interface</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org23ff711">2.7. Test</a></li>
|
<li><a href="#orgff20232">2.7. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8f59eb7" class="outline-2">
|
<div id="outline-container-org287bdc9" class="outline-2">
|
||||||
<h2 id="org8f59eb7"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org287bdc9"><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-org3c04b7e" class="outline-3">
|
<div id="outline-container-org2b7f67a" class="outline-3">
|
||||||
<h3 id="org3c04b7e"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org2b7f67a"><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-orgbe127a0" class="outline-3">
|
<div id="outline-container-orgbeb3255" class="outline-3">
|
||||||
<h3 id="orgbe127a0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
<h3 id="orgbeb3255"><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-org5c8c215" class="outline-3">
|
<div id="outline-container-org027a33d" class="outline-3">
|
||||||
<h3 id="org5c8c215"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
<h3 id="org027a33d"><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-org207927d" class="outline-3">
|
<div id="outline-container-orgf04d7d6" class="outline-3">
|
||||||
<h3 id="org207927d"><span class="section-number-3">1.4</span> Access functions</h3>
|
<h3 id="orgf04d7d6"><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-orgf707e97" class="outline-4">
|
<div id="outline-container-org65235c1" class="outline-4">
|
||||||
<h4 id="orgf707e97"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
<h4 id="org65235c1"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7881e6e" class="outline-3">
|
<div id="outline-container-orga62efa4" class="outline-3">
|
||||||
<h3 id="org7881e6e"><span class="section-number-3">1.5</span> Update</h3>
|
<h3 id="orga62efa4"><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-org2f9bb66" class="outline-4">
|
<div id="outline-container-org242c623" class="outline-4">
|
||||||
<h4 id="org2f9bb66"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
<h4 id="org242c623"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org75cb85c" class="outline-2">
|
<div id="outline-container-orgc26bd6a" class="outline-2">
|
||||||
<h2 id="org75cb85c"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgc26bd6a"><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-org84431ce" class="outline-3">
|
<div id="outline-container-org4f70f82" class="outline-3">
|
||||||
<h3 id="org84431ce"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
<h3 id="org4f70f82"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org5fef250" class="outline-3">
|
<div id="outline-container-org9cafef9" class="outline-3">
|
||||||
<h3 id="org5fef250"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
<h3 id="org9cafef9"><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-org2757743" class="outline-4">
|
<div id="outline-container-orga477b39" class="outline-4">
|
||||||
<h4 id="org2757743"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orga477b39"><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-org875fe2a" class="outline-4">
|
<div id="outline-container-org11d33ec" class="outline-4">
|
||||||
<h4 id="org875fe2a"><span class="section-number-4">2.2.2</span> Provide</h4>
|
<h4 id="org11d33ec"><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-orge4d02cf" class="outline-4">
|
<div id="outline-container-orgd0ce319" class="outline-4">
|
||||||
<h4 id="orge4d02cf"><span class="section-number-4">2.2.3</span> Compute</h4>
|
<h4 id="orgd0ce319"><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="orga55d13a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgf7f84d0" 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-org8e523d5" class="outline-4">
|
<div id="outline-container-orgd2e7c54" class="outline-4">
|
||||||
<h4 id="org8e523d5"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
<h4 id="orgd2e7c54"><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-orgd4fdaaf" class="outline-3">
|
<div id="outline-container-orgf78cfb2" class="outline-3">
|
||||||
<h3 id="orgd4fdaaf"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
<h3 id="orgf78cfb2"><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-org48a41ca" class="outline-4">
|
<div id="outline-container-orgeed9658" class="outline-4">
|
||||||
<h4 id="org48a41ca"><span class="section-number-4">2.3.1</span> Get</h4>
|
<h4 id="orgeed9658"><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-orgfbc7ee5" class="outline-4">
|
<div id="outline-container-org400954e" class="outline-4">
|
||||||
<h4 id="orgfbc7ee5"><span class="section-number-4">2.3.2</span> Provide</h4>
|
<h4 id="org400954e"><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-org2c63dfc" class="outline-4">
|
<div id="outline-container-orgb7c6dae" class="outline-4">
|
||||||
<h4 id="org2c63dfc"><span class="section-number-4">2.3.3</span> Compute</h4>
|
<h4 id="orgb7c6dae"><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="org5402525" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orga3a222e" 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-org8d7e91f" class="outline-4">
|
<div id="outline-container-org36b6ac1" class="outline-4">
|
||||||
<h4 id="org8d7e91f"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
<h4 id="org36b6ac1"><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-orge0818ae" class="outline-3">
|
<div id="outline-container-orgeaaa4fe" class="outline-3">
|
||||||
<h3 id="orge0818ae"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
<h3 id="orgeaaa4fe"><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-org6feb3a4" class="outline-4">
|
<div id="outline-container-org668fe10" class="outline-4">
|
||||||
<h4 id="org6feb3a4"><span class="section-number-4">2.4.1</span> Compute</h4>
|
<h4 id="org668fe10"><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="org0daa10c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org737692c" 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-org9f3529b" class="outline-4">
|
<div id="outline-container-org55058a4" class="outline-4">
|
||||||
<h4 id="org9f3529b"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
<h4 id="org55058a4"><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-org50780b6" class="outline-3">
|
<div id="outline-container-org96aa4ba" class="outline-3">
|
||||||
<h3 id="org50780b6"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
<h3 id="org96aa4ba"><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-org3585201" class="outline-4">
|
<div id="outline-container-org1cba82a" class="outline-4">
|
||||||
<h4 id="org3585201"><span class="section-number-4">2.5.1</span> Compute</h4>
|
<h4 id="org1cba82a"><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="org1a8e0cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org8b46e65" 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-org369ea8d" class="outline-4">
|
<div id="outline-container-org5018c84" class="outline-4">
|
||||||
<h4 id="org369ea8d"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
<h4 id="org5018c84"><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-org55b221a" class="outline-3">
|
<div id="outline-container-org82a5adc" class="outline-3">
|
||||||
<h3 id="org55b221a"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
<h3 id="org82a5adc"><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-org9827dd9" class="outline-4">
|
<div id="outline-container-org71ca989" class="outline-4">
|
||||||
<h4 id="org9827dd9"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
<h4 id="org71ca989"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org23ff711" class="outline-3">
|
<div id="outline-container-orgff20232" class="outline-3">
|
||||||
<h3 id="org23ff711"><span class="section-number-3">2.7</span> Test</h3>
|
<h3 id="orgff20232"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#org6abc6b0">1. Context</a>
|
<li><a href="#org624e452">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgec90edc">1.1. Data structure</a></li>
|
<li><a href="#orgfa772de">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgc793a25">1.2. Access functions</a></li>
|
<li><a href="#org0abb907">1.2. Access functions</a></li>
|
||||||
<li><a href="#org7dcce4b">1.3. Initialization functions</a></li>
|
<li><a href="#orgec15679">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org9d0f797">1.4. Test</a></li>
|
<li><a href="#org0925770">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org8d53eb7">2. Computation</a>
|
<li><a href="#orgf9b256b">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8da6222">2.1. Nucleus-nucleus distances</a>
|
<li><a href="#orgc7a0074">2.1. Nucleus-nucleus distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6090eff">2.1.1. Get</a></li>
|
<li><a href="#org4d8e824">2.1.1. Get</a></li>
|
||||||
<li><a href="#orga993223">2.1.2. Compute</a></li>
|
<li><a href="#orgad18d52">2.1.2. Compute</a></li>
|
||||||
<li><a href="#org9796d08">2.1.3. Test</a></li>
|
<li><a href="#orgdcf16fc">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0115458">2.2. Nuclear repulsion energy</a>
|
<li><a href="#org0aeab03">2.2. Nuclear repulsion energy</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org640f7a5">2.2.1. Get</a></li>
|
<li><a href="#orgdf1fd98">2.2.1. Get</a></li>
|
||||||
<li><a href="#orgdeb7702">2.2.2. Compute</a></li>
|
<li><a href="#org42bb054">2.2.2. Compute</a></li>
|
||||||
<li><a href="#org1ee819b">2.2.3. Test</a></li>
|
<li><a href="#org8af2668">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-org6abc6b0" class="outline-2">
|
<div id="outline-container-org624e452" class="outline-2">
|
||||||
<h2 id="org6abc6b0"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org624e452"><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-orgec90edc" class="outline-3">
|
<div id="outline-container-orgfa772de" class="outline-3">
|
||||||
<h3 id="orgec90edc"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgfa772de"><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-orgc793a25" class="outline-3">
|
<div id="outline-container-org0abb907" class="outline-3">
|
||||||
<h3 id="orgc793a25"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org0abb907"><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-org7dcce4b" class="outline-3">
|
<div id="outline-container-orgec15679" class="outline-3">
|
||||||
<h3 id="org7dcce4b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgec15679"><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-org9d0f797" class="outline-3">
|
<div id="outline-container-org0925770" class="outline-3">
|
||||||
<h3 id="org9d0f797"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org0925770"><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-org8d53eb7" class="outline-2">
|
<div id="outline-container-orgf9b256b" class="outline-2">
|
||||||
<h2 id="org8d53eb7"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="orgf9b256b"><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-org8da6222" class="outline-3">
|
<div id="outline-container-orgc7a0074" class="outline-3">
|
||||||
<h3 id="org8da6222"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
<h3 id="orgc7a0074"><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-org6090eff" class="outline-4">
|
<div id="outline-container-org4d8e824" class="outline-4">
|
||||||
<h4 id="org6090eff"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="org4d8e824"><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-orga993223" class="outline-4">
|
<div id="outline-container-orgad18d52" class="outline-4">
|
||||||
<h4 id="orga993223"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="orgad18d52"><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="orgc3f6c1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org7f65bf8" 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-org9796d08" class="outline-4">
|
<div id="outline-container-orgdcf16fc" class="outline-4">
|
||||||
<h4 id="org9796d08"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="orgdcf16fc"><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-org0115458" class="outline-3">
|
<div id="outline-container-org0aeab03" class="outline-3">
|
||||||
<h3 id="org0115458"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
<h3 id="org0aeab03"><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-org640f7a5" class="outline-4">
|
<div id="outline-container-orgdf1fd98" class="outline-4">
|
||||||
<h4 id="org640f7a5"><span class="section-number-4">2.2.1</span> Get</h4>
|
<h4 id="orgdf1fd98"><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-orgdeb7702" class="outline-4">
|
<div id="outline-container-org42bb054" class="outline-4">
|
||||||
<h4 id="orgdeb7702"><span class="section-number-4">2.2.2</span> Compute</h4>
|
<h4 id="org42bb054"><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="orgb11c9cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org0c26b34" 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-org1ee819b" class="outline-4">
|
<div id="outline-container-org8af2668" class="outline-4">
|
||||||
<h4 id="org1ee819b"><span class="section-number-4">2.2.3</span> Test</h4>
|
<h4 id="org8af2668"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#org2466e66">1. Control of the numerical precision</a></li>
|
<li><a href="#org2efd3c4">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org8834f74">2. Precision</a></li>
|
<li><a href="#org4a4a10d">2. Precision</a></li>
|
||||||
<li><a href="#org35121fb">3. Range</a></li>
|
<li><a href="#orgc988ec4">3. Range</a></li>
|
||||||
<li><a href="#orgf1ad5cf">4. Helper functions</a></li>
|
<li><a href="#org527b5be">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2466e66" class="outline-2">
|
<div id="outline-container-org2efd3c4" class="outline-2">
|
||||||
<h2 id="org2466e66"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="org2efd3c4"><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="org0e3b762" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1d04c4a" 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-org8834f74" class="outline-2">
|
<div id="outline-container-org4a4a10d" class="outline-2">
|
||||||
<h2 id="org8834f74"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org4a4a10d"><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-org35121fb" class="outline-2">
|
<div id="outline-container-orgc988ec4" class="outline-2">
|
||||||
<h2 id="org35121fb"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="orgc988ec4"><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-orgf1ad5cf" class="outline-2">
|
<div id="outline-container-org527b5be" class="outline-2">
|
||||||
<h2 id="orgf1ad5cf"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org527b5be"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#orgd849d9f">1. Context</a>
|
<li><a href="#org5e2f89f">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org480e4a6">1.1. Data structure</a></li>
|
<li><a href="#org2bb4115">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgff96985">1.2. Access functions</a>
|
<li><a href="#org49bbbc0">1.2. Access functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0d11f85">1.2.1. Number of points</a></li>
|
<li><a href="#org5f8b1ce">1.2.1. Number of points</a></li>
|
||||||
<li><a href="#org33f3ef8">1.2.2. Point coordinates</a></li>
|
<li><a href="#org0cde796">1.2.2. Point coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org49b9c62">1.3. Initialization functions</a></li>
|
<li><a href="#org9ad3005">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org87de6e3">1.4. Test</a></li>
|
<li><a href="#org51b4826">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd849d9f" class="outline-2">
|
<div id="outline-container-org5e2f89f" class="outline-2">
|
||||||
<h2 id="orgd849d9f"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org5e2f89f"><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-org480e4a6" class="outline-3">
|
<div id="outline-container-org2bb4115" class="outline-3">
|
||||||
<h3 id="org480e4a6"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org2bb4115"><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-orgff96985" class="outline-3">
|
<div id="outline-container-org49bbbc0" class="outline-3">
|
||||||
<h3 id="orgff96985"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org49bbbc0"><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-org0d11f85" class="outline-4">
|
<div id="outline-container-org5f8b1ce" class="outline-4">
|
||||||
<h4 id="org0d11f85"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
<h4 id="org5f8b1ce"><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-org33f3ef8" class="outline-4">
|
<div id="outline-container-org0cde796" class="outline-4">
|
||||||
<h4 id="org33f3ef8"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
<h4 id="org0cde796"><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-org49b9c62" class="outline-3">
|
<div id="outline-container-org9ad3005" class="outline-3">
|
||||||
<h3 id="org49b9c62"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org9ad3005"><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-org87de6e3" class="outline-3">
|
<div id="outline-container-org51b4826" class="outline-3">
|
||||||
<h3 id="org87de6e3"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org51b4826"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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
@ -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="#org67bb754">1. CHBrClF</a>
|
<li><a href="#org26e1dbd">1. CHBrClF</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org3932f05">1.1. XYZ coordinates</a></li>
|
<li><a href="#org6de9fe6">1.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orgfad2d82">1.2. Atomic basis set</a></li>
|
<li><a href="#org389f353">1.2. Atomic basis set</a></li>
|
||||||
<li><a href="#orga5efd28">1.3. Molecular orbitals</a></li>
|
<li><a href="#org152689d">1.3. Molecular orbitals</a></li>
|
||||||
<li><a href="#org743dd24">1.4. Electron coordinates</a></li>
|
<li><a href="#orgaaba5e1">1.4. Electron coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org0e67808">2. N2</a>
|
<li><a href="#orgec3ea14">2. N2</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org6ad684b">2.1. XYZ coordinates</a></li>
|
<li><a href="#org16a710c">2.1. XYZ coordinates</a></li>
|
||||||
<li><a href="#orgca3efd3">2.2. Electron coordinates</a></li>
|
<li><a href="#orgce62f84">2.2. Electron coordinates</a></li>
|
||||||
<li><a href="#orgadda7c9">2.3. Jastrow related data</a></li>
|
<li><a href="#org5afddb3">2.3. Jastrow related data</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org67bb754" class="outline-2">
|
<div id="outline-container-org26e1dbd" class="outline-2">
|
||||||
<h2 id="org67bb754"><span class="section-number-2">1</span> CHBrClF</h2>
|
<h2 id="org26e1dbd"><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-org3932f05" class="outline-3">
|
<div id="outline-container-org6de9fe6" class="outline-3">
|
||||||
<h3 id="org3932f05"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
<h3 id="org6de9fe6"><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-orgfad2d82" class="outline-3">
|
<div id="outline-container-org389f353" class="outline-3">
|
||||||
<h3 id="orgfad2d82"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
<h3 id="org389f353"><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-orga5efd28" class="outline-3">
|
<div id="outline-container-org152689d" class="outline-3">
|
||||||
<h3 id="orga5efd28"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
<h3 id="org152689d"><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-org743dd24" class="outline-3">
|
<div id="outline-container-orgaaba5e1" class="outline-3">
|
||||||
<h3 id="org743dd24"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
<h3 id="orgaaba5e1"><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-org0e67808" class="outline-2">
|
<div id="outline-container-orgec3ea14" class="outline-2">
|
||||||
<h2 id="org0e67808"><span class="section-number-2">2</span> N2</h2>
|
<h2 id="orgec3ea14"><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-org6ad684b" class="outline-3">
|
<div id="outline-container-org16a710c" class="outline-3">
|
||||||
<h3 id="org6ad684b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
<h3 id="org16a710c"><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-orgca3efd3" class="outline-3">
|
<div id="outline-container-orgce62f84" class="outline-3">
|
||||||
<h3 id="orgca3efd3"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
<h3 id="orgce62f84"><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-orgadda7c9" class="outline-3">
|
<div id="outline-container-org5afddb3" class="outline-3">
|
||||||
<h3 id="orgadda7c9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
<h3 id="org5afddb3"><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
|
||||||
|
|||||||
@ -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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#org7741480">1. Local functions</a>
|
<li><a href="#org9335728">1. Local functions</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org837237d">1.1. Open file</a></li>
|
<li><a href="#org35402f6">1.1. Open file</a></li>
|
||||||
<li><a href="#org2d341e3">1.2. Electron</a></li>
|
<li><a href="#orgaa6139d">1.2. Electron</a></li>
|
||||||
<li><a href="#org3d17368">1.3. Nucleus</a>
|
<li><a href="#orgd2a06f3">1.3. Nucleus</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org68d1635">1.3.1. Number of nuclei</a></li>
|
<li><a href="#org76651d0">1.3.1. Number of nuclei</a></li>
|
||||||
<li><a href="#orgcf7aae0">1.3.2. Nuclear charges</a></li>
|
<li><a href="#org969f4df">1.3.2. Nuclear charges</a></li>
|
||||||
<li><a href="#org9b5b090">1.3.3. Nuclear coordinates</a></li>
|
<li><a href="#orge064fa9">1.3.3. Nuclear coordinates</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgeb7d127">1.4. Basis set and AOs</a>
|
<li><a href="#org113b4b0">1.4. Basis set and AOs</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org5052e2b">1.4.1. Basis set type</a></li>
|
<li><a href="#org3c5e275">1.4.1. Basis set type</a></li>
|
||||||
<li><a href="#org3b4b4ad">1.4.2. Number of shells</a></li>
|
<li><a href="#org2e91776">1.4.2. Number of shells</a></li>
|
||||||
<li><a href="#orgee4b98d">1.4.3. Number of primitives</a></li>
|
<li><a href="#orgcffa509">1.4.3. Number of primitives</a></li>
|
||||||
<li><a href="#org114c79d">1.4.4. Number of atomic orbitals</a></li>
|
<li><a href="#org240333b">1.4.4. Number of atomic orbitals</a></li>
|
||||||
<li><a href="#orgd0a5fee">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
<li><a href="#orga1ad409">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||||
<li><a href="#orgd84af7c">1.4.6. Number of shells per nucleus</a></li>
|
<li><a href="#orgf8ed58a">1.4.6. Number of shells per nucleus</a></li>
|
||||||
<li><a href="#orgd0e741d">1.4.7. Angular momentum</a></li>
|
<li><a href="#org64e5931">1.4.7. Angular momentum</a></li>
|
||||||
<li><a href="#org6971cd8">1.4.8. Number of primitives per shell</a></li>
|
<li><a href="#org0244763">1.4.8. Number of primitives per shell</a></li>
|
||||||
<li><a href="#orge0f189f">1.4.9. Indices of the primitives</a></li>
|
<li><a href="#orgb8fae71">1.4.9. Indices of the primitives</a></li>
|
||||||
<li><a href="#org83b867b">1.4.10. Normalization of the shells</a></li>
|
<li><a href="#orgf5c5d96">1.4.10. Normalization of the shells</a></li>
|
||||||
<li><a href="#orge251a22">1.4.11. Exponents</a></li>
|
<li><a href="#org08b3ef9">1.4.11. Exponents</a></li>
|
||||||
<li><a href="#org10fd890">1.4.12. Coefficients</a></li>
|
<li><a href="#org227becc">1.4.12. Coefficients</a></li>
|
||||||
<li><a href="#orge9f7c4f">1.4.13. Normalization of the primitivies</a></li>
|
<li><a href="#org625f8a3">1.4.13. Normalization of the primitivies</a></li>
|
||||||
<li><a href="#org476c7b5">1.4.14. AO Normalization</a></li>
|
<li><a href="#org68d3947">1.4.14. AO Normalization</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgd1f3c17">1.5. Molecular orbitals</a>
|
<li><a href="#org347e381">1.5. Molecular orbitals</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgf508677">1.5.1. Number of MOs</a></li>
|
<li><a href="#orgd0523e6">1.5.1. Number of MOs</a></li>
|
||||||
<li><a href="#orgdd05d96">1.5.2. MO coefficients</a></li>
|
<li><a href="#orgb84bf97">1.5.2. MO coefficients</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org77f46ed">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
<li><a href="#org62e718d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2f42e3d">2. Read everything</a></li>
|
<li><a href="#org8bfeb56">2. Read everything</a></li>
|
||||||
<li><a href="#orga4780e9">3. Test</a>
|
<li><a href="#orgbb12dc8">3. Test</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li>
|
<li>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org9754c55">3.0.1. Electrons</a></li>
|
<li><a href="#org5fad350">3.0.1. Electrons</a></li>
|
||||||
<li><a href="#org20e9528">3.0.2. Nuclei</a></li>
|
<li><a href="#orgf96c5cd">3.0.2. Nuclei</a></li>
|
||||||
<li><a href="#org8a26796">3.0.3. Atomic basis</a></li>
|
<li><a href="#orgfbb7882">3.0.3. Atomic basis</a></li>
|
||||||
<li><a href="#org1f3e982">3.0.4. MO Basis</a></li>
|
<li><a href="#org3b5f2d2">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-org7741480" class="outline-2">
|
<div id="outline-container-org9335728" class="outline-2">
|
||||||
<h2 id="org7741480"><span class="section-number-2">1</span> Local functions</h2>
|
<h2 id="org9335728"><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-org837237d" class="outline-3">
|
<div id="outline-container-org35402f6" class="outline-3">
|
||||||
<h3 id="org837237d"><span class="section-number-3">1.1</span> Open file</h3>
|
<h3 id="org35402f6"><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-org2d341e3" class="outline-3">
|
<div id="outline-container-orgaa6139d" class="outline-3">
|
||||||
<h3 id="org2d341e3"><span class="section-number-3">1.2</span> Electron</h3>
|
<h3 id="orgaa6139d"><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-org3d17368" class="outline-3">
|
<div id="outline-container-orgd2a06f3" class="outline-3">
|
||||||
<h3 id="org3d17368"><span class="section-number-3">1.3</span> Nucleus</h3>
|
<h3 id="orgd2a06f3"><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-org68d1635" class="outline-4">
|
<div id="outline-container-org76651d0" class="outline-4">
|
||||||
<h4 id="org68d1635"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
<h4 id="org76651d0"><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-orgcf7aae0" class="outline-4">
|
<div id="outline-container-org969f4df" class="outline-4">
|
||||||
<h4 id="orgcf7aae0"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
<h4 id="org969f4df"><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-org9b5b090" class="outline-4">
|
<div id="outline-container-orge064fa9" class="outline-4">
|
||||||
<h4 id="org9b5b090"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
<h4 id="orge064fa9"><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-orgeb7d127" class="outline-3">
|
<div id="outline-container-org113b4b0" class="outline-3">
|
||||||
<h3 id="orgeb7d127"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
<h3 id="org113b4b0"><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-org5052e2b" class="outline-4">
|
<div id="outline-container-org3c5e275" class="outline-4">
|
||||||
<h4 id="org5052e2b"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
<h4 id="org3c5e275"><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-org3b4b4ad" class="outline-4">
|
<div id="outline-container-org2e91776" class="outline-4">
|
||||||
<h4 id="org3b4b4ad"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
<h4 id="org2e91776"><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-orgee4b98d" class="outline-4">
|
<div id="outline-container-orgcffa509" class="outline-4">
|
||||||
<h4 id="orgee4b98d"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
<h4 id="orgcffa509"><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-org114c79d" class="outline-4">
|
<div id="outline-container-org240333b" class="outline-4">
|
||||||
<h4 id="org114c79d"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
<h4 id="org240333b"><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-orgd0a5fee" class="outline-4">
|
<div id="outline-container-orga1ad409" class="outline-4">
|
||||||
<h4 id="orgd0a5fee"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
<h4 id="orga1ad409"><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-orgd84af7c" class="outline-4">
|
<div id="outline-container-orgf8ed58a" class="outline-4">
|
||||||
<h4 id="orgd84af7c"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
<h4 id="orgf8ed58a"><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-orgd0e741d" class="outline-4">
|
<div id="outline-container-org64e5931" class="outline-4">
|
||||||
<h4 id="orgd0e741d"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
<h4 id="org64e5931"><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-org6971cd8" class="outline-4">
|
<div id="outline-container-org0244763" class="outline-4">
|
||||||
<h4 id="org6971cd8"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
<h4 id="org0244763"><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-orge0f189f" class="outline-4">
|
<div id="outline-container-orgb8fae71" class="outline-4">
|
||||||
<h4 id="orge0f189f"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
<h4 id="orgb8fae71"><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-org83b867b" class="outline-4">
|
<div id="outline-container-orgf5c5d96" class="outline-4">
|
||||||
<h4 id="org83b867b"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
<h4 id="orgf5c5d96"><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-orge251a22" class="outline-4">
|
<div id="outline-container-org08b3ef9" class="outline-4">
|
||||||
<h4 id="orge251a22"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
<h4 id="org08b3ef9"><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-org10fd890" class="outline-4">
|
<div id="outline-container-org227becc" class="outline-4">
|
||||||
<h4 id="org10fd890"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
<h4 id="org227becc"><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-orge9f7c4f" class="outline-4">
|
<div id="outline-container-org625f8a3" class="outline-4">
|
||||||
<h4 id="orge9f7c4f"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
<h4 id="org625f8a3"><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-org476c7b5" class="outline-4">
|
<div id="outline-container-org68d3947" class="outline-4">
|
||||||
<h4 id="org476c7b5"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
<h4 id="org68d3947"><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-orgd1f3c17" class="outline-3">
|
<div id="outline-container-org347e381" class="outline-3">
|
||||||
<h3 id="orgd1f3c17"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
<h3 id="org347e381"><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-orgf508677" class="outline-4">
|
<div id="outline-container-orgd0523e6" class="outline-4">
|
||||||
<h4 id="orgf508677"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
<h4 id="orgd0523e6"><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-orgdd05d96" class="outline-4">
|
<div id="outline-container-orgb84bf97" class="outline-4">
|
||||||
<h4 id="orgdd05d96"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
<h4 id="orgb84bf97"><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-org77f46ed" class="outline-3">
|
<div id="outline-container-org62e718d" class="outline-3">
|
||||||
<h3 id="org77f46ed"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
<h3 id="org62e718d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org2f42e3d" class="outline-2">
|
<div id="outline-container-org8bfeb56" class="outline-2">
|
||||||
<h2 id="org2f42e3d"><span class="section-number-2">2</span> Read everything</h2>
|
<h2 id="org8bfeb56"><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-orga4780e9" class="outline-2">
|
<div id="outline-container-orgbb12dc8" class="outline-2">
|
||||||
<h2 id="orga4780e9"><span class="section-number-2">3</span> Test</h2>
|
<h2 id="orgbb12dc8"><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-org9754c55" class="outline-4">
|
<div id="outline-container-org5fad350" class="outline-4">
|
||||||
<h4 id="org9754c55"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
<h4 id="org5fad350"><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-org20e9528" class="outline-4">
|
<div id="outline-container-orgf96c5cd" class="outline-4">
|
||||||
<h4 id="org20e9528"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
<h4 id="orgf96c5cd"><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-org8a26796" class="outline-4">
|
<div id="outline-container-orgfbb7882" class="outline-4">
|
||||||
<h4 id="org8a26796"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
<h4 id="orgfbb7882"><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-org1f3e982" class="outline-4">
|
<div id="outline-container-org3b5f2d2" class="outline-4">
|
||||||
<h4 id="org1f3e982"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
<h4 id="org3b5f2d2"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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>
|
||||||
<!-- 2023-07-13 Thu 07:45 -->
|
<!-- 2023-07-13 Thu 07:46 -->
|
||||||
<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="#orge5ee48e">1. Verificarlo probes</a>
|
<li><a href="#org7c1a73d">1. Verificarlo probes</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org0c211d2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org3154488">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||||
<li><a href="#orgb921e90">1.2. Standard probe, without check</a></li>
|
<li><a href="#org686dab1">1.2. Standard probe, without check</a></li>
|
||||||
<li><a href="#org04b8e8a">1.3. Probe with absolute check</a></li>
|
<li><a href="#org79ad5c5">1.3. Probe with absolute check</a></li>
|
||||||
<li><a href="#orgc49b8bf">1.4. Probe with relative check</a></li>
|
<li><a href="#org52f5d3f">1.4. Probe with relative check</a></li>
|
||||||
<li><a href="#org1bb7d18">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
<li><a href="#org4977f1d">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="#orgf11ffe8">2. Fortran wrappers</a></li>
|
<li><a href="#orgb076e04">2. Fortran wrappers</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge5ee48e" class="outline-2">
|
<div id="outline-container-org7c1a73d" class="outline-2">
|
||||||
<h2 id="orge5ee48e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
<h2 id="org7c1a73d"><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-org0c211d2" class="outline-3">
|
<div id="outline-container-org3154488" class="outline-3">
|
||||||
<h3 id="org0c211d2"><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="org3154488"><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-orgb921e90" class="outline-3">
|
<div id="outline-container-org686dab1" class="outline-3">
|
||||||
<h3 id="orgb921e90"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
<h3 id="org686dab1"><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-org04b8e8a" class="outline-3">
|
<div id="outline-container-org79ad5c5" class="outline-3">
|
||||||
<h3 id="org04b8e8a"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
<h3 id="org79ad5c5"><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-orgc49b8bf" class="outline-3">
|
<div id="outline-container-org52f5d3f" class="outline-3">
|
||||||
<h3 id="orgc49b8bf"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
<h3 id="org52f5d3f"><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-org1bb7d18" class="outline-3">
|
<div id="outline-container-org4977f1d" class="outline-3">
|
||||||
<h3 id="org1bb7d18"><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="org4977f1d"><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-orgf11ffe8" class="outline-2">
|
<div id="outline-container-orgb076e04" class="outline-2">
|
||||||
<h2 id="orgf11ffe8"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
<h2 id="orgb076e04"><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: 2023-07-13 Thu 07:45</p>
|
<p class="date">Created: 2023-07-13 Thu 07:46</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