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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-11-29 Wed 20:46 -->
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<!-- 2023-11-30 Thu 00:19 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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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="date">Created: 2023-11-29 Wed 20:46</p>
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||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-11-29 Wed 20:46 -->
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||||
<!-- 2023-11-30 Thu 00:19 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>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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||||
<div id="text-table-of-contents">
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||||
<ul>
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||||
<li><a href="#orgd53389b">1. Installing QMCkl</a>
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<li><a href="#orgf0a86a3">1. Installing QMCkl</a>
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||||
<ul>
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||||
<li><a href="#orgecb1da9">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgebcc75c">1.2. Installing from the source repository (for developers)</a></li>
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||||
<li><a href="#org551812e">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org700f2db">1.2. Installing from the source repository (for developers)</a></li>
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||||
</ul>
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||||
</li>
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||||
<li><a href="#orgb1353bb">2. Using QMCkl</a></li>
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||||
<li><a href="#org8db8db8">3. Developing in QMCkl</a>
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||||
<li><a href="#org8c96a9e">2. Using QMCkl</a></li>
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||||
<li><a href="#orgfe22a58">3. Developing in QMCkl</a>
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||||
<ul>
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||||
<li><a href="#orgf3be8e4">3.1. Literate programming</a></li>
|
||||
<li><a href="#org6f41f05">3.2. Source code editing</a></li>
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||||
<li><a href="#org2fa4a9d">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org1c7444d">3.4. Coding rules</a></li>
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<li><a href="#orgc535e4c">3.5. Design of the library</a></li>
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<li><a href="#org5508ac9">3.6. Naming conventions</a></li>
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||||
<li><a href="#orge3fa22a">3.7. Application programming interface</a></li>
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<li><a href="#org07a0e7e">3.8. Global state</a></li>
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||||
<li><a href="#orge080c2c">3.9. Headers</a></li>
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||||
<li><a href="#orgb7ecbe7">3.10. Low-level functions</a></li>
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<li><a href="#orgfdb2781">3.11. High-level functions</a></li>
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||||
<li><a href="#orgdf08e99">3.12. Numerical precision</a></li>
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||||
<li><a href="#org9b93525">3.13. Algorithms</a></li>
|
||||
<li><a href="#org06bb4b4">3.1. Literate programming</a></li>
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||||
<li><a href="#org47339c3">3.2. Source code editing</a></li>
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||||
<li><a href="#org1e14987">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org5218856">3.4. Coding rules</a></li>
|
||||
<li><a href="#org323d613">3.5. Design of the library</a></li>
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||||
<li><a href="#orgc6bdfc6">3.6. Naming conventions</a></li>
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||||
<li><a href="#orga67f227">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org423fd2c">3.8. Global state</a></li>
|
||||
<li><a href="#org1a4bb29">3.9. Headers</a></li>
|
||||
<li><a href="#org55c1b30">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf978f89">3.11. High-level functions</a></li>
|
||||
<li><a href="#org9b62633">3.12. Numerical precision</a></li>
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<li><a href="#orgb3233af">3.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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||||
<div id="outline-container-orgd53389b" class="outline-2">
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||||
<h2 id="orgd53389b"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgf0a86a3" class="outline-2">
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||||
<h2 id="orgf0a86a3"><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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||||
<p>
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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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</div>
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<div id="outline-container-orgecb1da9" class="outline-3">
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<h3 id="orgecb1da9"><span class="section-number-3">1.1</span> Installing from the released tarball (for end users)</h3>
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<div id="outline-container-org551812e" class="outline-3">
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<h3 id="org551812e"><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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<p>
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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 id="outline-container-orgebcc75c" class="outline-3">
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<h3 id="orgebcc75c"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org700f2db" class="outline-3">
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||||
<h3 id="org700f2db"><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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<p>
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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 id="outline-container-orgb1353bb" class="outline-2">
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<h2 id="orgb1353bb"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org8c96a9e" class="outline-2">
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<h2 id="org8c96a9e"><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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<p>
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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 id="outline-container-org8db8db8" class="outline-2">
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<h2 id="org8db8db8"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgfe22a58" class="outline-2">
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<h2 id="orgfe22a58"><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>
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<div id="outline-container-orgf3be8e4" class="outline-3">
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<h3 id="orgf3be8e4"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org06bb4b4" class="outline-3">
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<h3 id="org06bb4b4"><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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<p>
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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 id="outline-container-org6f41f05" class="outline-3">
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<h3 id="org6f41f05"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org47339c3" class="outline-3">
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<h3 id="org47339c3"><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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<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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@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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</div>
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||||
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<div id="outline-container-org2fa4a9d" class="outline-3">
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<h3 id="org2fa4a9d"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org1e14987" class="outline-3">
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<h3 id="org1e14987"><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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<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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@ -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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||||
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||||
<div id="outline-container-org1c7444d" class="outline-3">
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||||
<h3 id="org1c7444d"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org5218856" class="outline-3">
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||||
<h3 id="org5218856"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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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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||||
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||||
<div id="outline-container-orgc535e4c" class="outline-3">
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||||
<h3 id="orgc535e4c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org323d613" class="outline-3">
|
||||
<h3 id="org323d613"><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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||||
<p>
|
||||
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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||||
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||||
<div id="outline-container-org5508ac9" class="outline-3">
|
||||
<h3 id="org5508ac9"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgc6bdfc6" class="outline-3">
|
||||
<h3 id="orgc6bdfc6"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orge3fa22a" class="outline-3">
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||||
<h3 id="orge3fa22a"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orga67f227" class="outline-3">
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||||
<h3 id="orga67f227"><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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<p>
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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 id="outline-container-org07a0e7e" class="outline-3">
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||||
<h3 id="org07a0e7e"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org423fd2c" class="outline-3">
|
||||
<h3 id="org423fd2c"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
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
|
||||
<code>qmckl_context_create</code> function. The <a id="org67274de">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgf8af3ff">=context=</a> contains the global
|
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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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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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||||
<div id="outline-container-orge080c2c" class="outline-3">
|
||||
<h3 id="orge080c2c"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org1a4bb29" class="outline-3">
|
||||
<h3 id="org1a4bb29"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
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
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7ecbe7" class="outline-3">
|
||||
<h3 id="orgb7ecbe7"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org55c1b30" class="outline-3">
|
||||
<h3 id="org55c1b30"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-10">
|
||||
<p>
|
||||
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).
|
||||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org67274de"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgf8af3ff"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdb2781" class="outline-3">
|
||||
<h3 id="orgfdb2781"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgf978f89" class="outline-3">
|
||||
<h3 id="orgf978f89"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-3-11">
|
||||
<p>
|
||||
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 id="outline-container-orgdf08e99" class="outline-3">
|
||||
<h3 id="orgdf08e99"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org9b62633" class="outline-3">
|
||||
<h3 id="org9b62633"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-3-12">
|
||||
<p>
|
||||
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
|
||||
different thresholds that might be used to avoid computing
|
||||
unnecessary noise. High-level functions will use the precision
|
||||
specified in the <a href="#org67274de"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgf8af3ff"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b93525" class="outline-3">
|
||||
<h3 id="org9b93525"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgb3233af" class="outline-3">
|
||||
<h3 id="orgb3233af"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org3c78a4d">1. Introduction</a></li>
|
||||
<li><a href="#org86eddc6">2. Context</a>
|
||||
<li><a href="#org7610d27">1. Introduction</a></li>
|
||||
<li><a href="#orge27a608">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org66bcb9c">2.1. Constant data</a>
|
||||
<li><a href="#orga2eb4a7">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org406b86d">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org53ed211">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org62480d5">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga2263ab">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgca2d46c">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org221c748">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org590ce1d">2.1.2. Access functions</a>
|
||||
<li><a href="#org3129df6">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org31bb029">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgb0f6142">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org587af35">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org615134a">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf01a05">2.2. Computed data</a>
|
||||
<li><a href="#org4204a4c">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org2f8065f">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org8671e87">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org54893a1">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org7187702">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org39139f5">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgaab099d">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6f5e70">3. Radial part</a>
|
||||
<li><a href="#orgee0d596">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org6fd38d7">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org0de6e8a">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge2ade44">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org47e3375">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga4f897d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1387da7">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfee8d33">4. Polynomial part</a>
|
||||
<li><a href="#org284e2d2">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6b4f63">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgebda537">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org5057eb8">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgde9f96a">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc5fd7f0">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org1162936">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org537fdef">5.1. Values only</a>
|
||||
<li><a href="#org870489e">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0200ff1">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgdbf170c">5.1.2. HPC version</a></li>
|
||||
<li><a href="#orgba868b0">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org9933269">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org678c004">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org85b909d">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7dff72f">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org505b801">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2b1073">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgccc49e6">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org5056256">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgef0a224">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org040b38b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org54cc459">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c78a4d" class="outline-2">
|
||||
<h2 id="org3c78a4d"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org7610d27" class="outline-2">
|
||||
<h2 id="org7610d27"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
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 id="outline-container-org86eddc6" class="outline-2">
|
||||
<h2 id="org86eddc6"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge27a608" class="outline-2">
|
||||
<h2 id="orge27a608"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org66bcb9c" class="outline-3">
|
||||
<h3 id="org66bcb9c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orga2eb4a7" class="outline-3">
|
||||
<h3 id="orga2eb4a7"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="org4dec599" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20b9924" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org7199ee7"><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="org788bd8a"><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: #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>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org9ba7936"><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="orgabe9566"><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> <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 id="outline-container-org406b86d" class="outline-4">
|
||||
<h4 id="org406b86d"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org53ed211" class="outline-4">
|
||||
<h4 id="org53ed211"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<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="#org86eddc6">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge27a608">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62480d5" class="outline-5">
|
||||
<h5 id="org62480d5"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgca2d46c" class="outline-5">
|
||||
<h5 id="orgca2d46c"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2263ab" class="outline-5">
|
||||
<h5 id="orga2263ab"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org221c748" class="outline-5">
|
||||
<h5 id="org221c748"><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="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org590ce1d" class="outline-4">
|
||||
<h4 id="org590ce1d"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org3129df6" class="outline-4">
|
||||
<h4 id="org3129df6"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<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="#org86eddc6">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge27a608">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31bb029" class="outline-5">
|
||||
<h5 id="org31bb029"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org587af35" class="outline-5">
|
||||
<h5 id="org587af35"><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="org-src-container">
|
||||
<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 id="outline-container-orgb0f6142" class="outline-5">
|
||||
<h5 id="orgb0f6142"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org615134a" class="outline-5">
|
||||
<h5 id="org615134a"><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="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf01a05" class="outline-3">
|
||||
<h3 id="orgcf01a05"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org4204a4c" class="outline-3">
|
||||
<h3 id="org4204a4c"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f8065f" class="outline-4">
|
||||
<h4 id="org2f8065f"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org7187702" class="outline-4">
|
||||
<h4 id="org7187702"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8671e87" class="outline-4">
|
||||
<h4 id="org8671e87"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org39139f5" class="outline-4">
|
||||
<h4 id="org39139f5"><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">
|
||||
<p>
|
||||
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 id="outline-container-org54893a1" class="outline-4">
|
||||
<h4 id="org54893a1"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgaab099d" class="outline-4">
|
||||
<h4 id="orgaab099d"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1555,7 +1555,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org0de6e8a">3.2</a>.
|
||||
See section <a href="#orga4f897d">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org0de6e8a">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orge2ade44">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org1387da7">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#orge2ade44">3.3</a>.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#orgc5fd7f0">5</a>.
|
||||
See section <a href="#org1162936">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#orgc5fd7f0">5</a>.
|
||||
the current coordinates. See section <a href="#org1162936">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6f5e70" class="outline-2">
|
||||
<h2 id="orge6f5e70"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgee0d596" class="outline-2">
|
||||
<h2 id="orgee0d596"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6fd38d7" class="outline-3">
|
||||
<h3 id="org6fd38d7"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org47e3375" class="outline-3">
|
||||
<h3 id="org47e3375"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0de6e8a" class="outline-3">
|
||||
<h3 id="org0de6e8a"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga4f897d" class="outline-3">
|
||||
<h3 id="orga4f897d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orgf935ec5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org51d8832" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1970,10 +1970,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2ade44" class="outline-3">
|
||||
<h3 id="orge2ade44"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org1387da7" class="outline-3">
|
||||
<h3 id="org1387da7"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgc705707" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga258afb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2230,8 +2230,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfee8d33" class="outline-2">
|
||||
<h2 id="orgfee8d33"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org284e2d2" class="outline-2">
|
||||
<h2 id="org284e2d2"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2251,8 +2251,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6b4f63" class="outline-3">
|
||||
<h3 id="orgf6b4f63"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org5057eb8" class="outline-3">
|
||||
<h3 id="org5057eb8"><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">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2264,7 +2264,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org8ceac77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2335848" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2407,8 +2407,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebda537" class="outline-3">
|
||||
<h3 id="orgebda537"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgde9f96a" class="outline-3">
|
||||
<h3 id="orgde9f96a"><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">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2453,7 +2453,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org15914c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga1a65fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3248,18 +3248,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5fd7f0" class="outline-2">
|
||||
<h2 id="orgc5fd7f0"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org1162936" class="outline-2">
|
||||
<h2 id="org1162936"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org537fdef" class="outline-3">
|
||||
<h3 id="org537fdef"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org870489e" class="outline-3">
|
||||
<h3 id="org870489e"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org0200ff1" class="outline-4">
|
||||
<h4 id="org0200ff1"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org9933269" class="outline-4">
|
||||
<h4 id="org9933269"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org337fad5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc03dad4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3499,10 +3499,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf170c" class="outline-4">
|
||||
<h4 id="orgdbf170c"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org678c004" class="outline-4">
|
||||
<h4 id="org678c004"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org069b0f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78cddf3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3660,8 +3660,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba868b0" class="outline-4">
|
||||
<h4 id="orgba868b0"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org85b909d" class="outline-4">
|
||||
<h4 id="org85b909d"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<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> (
|
||||
@ -3710,14 +3710,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dff72f" class="outline-3">
|
||||
<h3 id="org7dff72f"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org505b801" class="outline-3">
|
||||
<h3 id="org505b801"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf2b1073" class="outline-4">
|
||||
<h4 id="orgf2b1073"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgef0a224" class="outline-4">
|
||||
<h4 id="orgef0a224"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org6943f31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc99625d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3985,10 +3985,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccc49e6" class="outline-4">
|
||||
<h4 id="orgccc49e6"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org040b38b" class="outline-4">
|
||||
<h4 id="org040b38b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org3e3066a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org443ba16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4147,8 +4147,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5056256" class="outline-4">
|
||||
<h4 id="org5056256"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org54cc459" class="outline-4">
|
||||
<h4 id="org54cc459"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<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> (
|
||||
@ -4200,7 +4200,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf4a4a5c">-</a></li>
|
||||
<li><a href="#org611257a">1. Data types</a>
|
||||
<li><a href="#orgf723f66">-</a></li>
|
||||
<li><a href="#orgb7d4425">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbcea3a">1.1. Vector</a></li>
|
||||
<li><a href="#org761176b">1.2. Matrix</a></li>
|
||||
<li><a href="#org522b97d">1.3. Tensor</a></li>
|
||||
<li><a href="#org0f44af0">1.4. Reshaping</a>
|
||||
<li><a href="#org76b29db">1.1. Vector</a></li>
|
||||
<li><a href="#orgd03145e">1.2. Matrix</a></li>
|
||||
<li><a href="#org1531500">1.3. Tensor</a></li>
|
||||
<li><a href="#org47b076b">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org2facd62">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgb8f2677">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org5b67097">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2d8d832">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9bd6ab2">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org04248f6">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orge816a81">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga2440be">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org2f6b442">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org0395583">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org3c95381">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgfc4b976">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4409f15">1.5. Access macros</a></li>
|
||||
<li><a href="#org79d27e2">1.6. Set all elements</a>
|
||||
<li><a href="#orgf6e00e3">1.5. Access macros</a></li>
|
||||
<li><a href="#org0f12692">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org24aab7e">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgfec4348">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org889f46b">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org35be400">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgec84035">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org10c969a">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62f722a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orga8eb90d">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org726ae4c">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgf6d8995">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc88618f">2. Matrix operations</a>
|
||||
<li><a href="#orga5573a4">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org4340aaf">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orga741e82">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgbcd0400">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1c99e63">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org91f8bda">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orga6a8c67">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgeb408ac">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org3f14515">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6fba8bc">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6d017f6">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9b5528c">2.5.1. C interface</a></li>
|
||||
<li><a href="#org2a8e4f1">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7d4a46">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org02913b8">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbdaede5">3. Utilities</a></li>
|
||||
<li><a href="#orgd57330a">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4a4a5c" class="outline-2">
|
||||
<h2 id="orgf4a4a5c">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf4a4a5c">
|
||||
<div id="outline-container-orgf723f66" class="outline-2">
|
||||
<h2 id="orgf723f66">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf723f66">
|
||||
<p>
|
||||
Basic linear algebra data types and operations are described in this file.
|
||||
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 id="outline-container-org611257a" class="outline-2">
|
||||
<h2 id="org611257a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgb7d4425" class="outline-2">
|
||||
<h2 id="orgb7d4425"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcbcea3a" class="outline-3">
|
||||
<h3 id="orgcbcea3a"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org76b29db" class="outline-3">
|
||||
<h3 id="org76b29db"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<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 id="outline-container-org761176b" class="outline-3">
|
||||
<h3 id="org761176b"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgd03145e" class="outline-3">
|
||||
<h3 id="orgd03145e"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<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 id="outline-container-org522b97d" class="outline-3">
|
||||
<h3 id="org522b97d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org1531500" class="outline-3">
|
||||
<h3 id="org1531500"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
@ -597,16 +597,16 @@ is zero.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f44af0" class="outline-3">
|
||||
<h3 id="org0f44af0"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org47b076b" class="outline-3">
|
||||
<h3 id="org47b076b"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Reshaping occurs in-place and the pointer to the data is copied.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2facd62" class="outline-4">
|
||||
<h4 id="org2facd62"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orge816a81" class="outline-4">
|
||||
<h4 id="orge816a81"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<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 id="outline-container-orgb8f2677" class="outline-4">
|
||||
<h4 id="orgb8f2677"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orga2440be" class="outline-4">
|
||||
<h4 id="orga2440be"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<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 id="outline-container-org5b67097" class="outline-4">
|
||||
<h4 id="org5b67097"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org2f6b442" class="outline-4">
|
||||
<h4 id="org2f6b442"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<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 id="outline-container-org2d8d832" class="outline-4">
|
||||
<h4 id="org2d8d832"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org0395583" class="outline-4">
|
||||
<h4 id="org0395583"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<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 id="outline-container-org9bd6ab2" class="outline-4">
|
||||
<h4 id="org9bd6ab2"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org3c95381" class="outline-4">
|
||||
<h4 id="org3c95381"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<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 id="outline-container-org04248f6" class="outline-4">
|
||||
<h4 id="org04248f6"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgfc4b976" class="outline-4">
|
||||
<h4 id="orgfc4b976"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<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 id="outline-container-org4409f15" class="outline-3">
|
||||
<h3 id="org4409f15"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgf6e00e3" class="outline-3">
|
||||
<h3 id="orgf6e00e3"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
Macros are provided to ease the access to vectors, matrices and
|
||||
@ -730,12 +730,12 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79d27e2" class="outline-3">
|
||||
<h3 id="org79d27e2"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org0f12692" class="outline-3">
|
||||
<h3 id="org0f12692"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
</div>
|
||||
<div id="outline-container-org24aab7e" class="outline-4">
|
||||
<h4 id="org24aab7e"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org35be400" class="outline-4">
|
||||
<h4 id="org35be400"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div class="outline-text-4" id="text-1-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_vector</span>
|
||||
@ -745,8 +745,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfec4348" class="outline-4">
|
||||
<h4 id="orgfec4348"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgec84035" class="outline-4">
|
||||
<h4 id="orgec84035"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div class="outline-text-4" id="text-1-6-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_matrix</span>
|
||||
@ -756,8 +756,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org889f46b" class="outline-4">
|
||||
<h4 id="org889f46b"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org10c969a" class="outline-4">
|
||||
<h4 id="org10c969a"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div class="outline-text-4" id="text-1-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_tensor</span>
|
||||
@ -768,8 +768,8 @@ For example:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62f722a" class="outline-3">
|
||||
<h3 id="org62f722a"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org726ae4c" class="outline-3">
|
||||
<h3 id="org726ae4c"><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="org-src-container">
|
||||
<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 id="outline-container-orga8eb90d" class="outline-3">
|
||||
<h3 id="orga8eb90d"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-orgf6d8995" class="outline-3">
|
||||
<h3 id="orgf6d8995"><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="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>,
|
||||
@ -876,12 +876,12 @@ Converts a <code>double*</code> to a tensor.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc88618f" class="outline-2">
|
||||
<h2 id="orgc88618f"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orga5573a4" class="outline-2">
|
||||
<h2 id="orga5573a4"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4340aaf" class="outline-3">
|
||||
<h3 id="org4340aaf"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orga6a8c67" class="outline-3">
|
||||
<h3 id="orga6a8c67"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Matrix multiplication with a BLAS interface:
|
||||
@ -893,7 +893,7 @@ Matrix multiplication with a BLAS interface:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org96888ab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org808c098" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga741e82" class="outline-3">
|
||||
<h3 id="orga741e82"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgeb408ac" class="outline-3">
|
||||
<h3 id="orgeb408ac"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
"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.
|
||||
</p>
|
||||
|
||||
<table id="orgb263fa4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd85a7e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcd0400" class="outline-3">
|
||||
<h3 id="orgbcd0400"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org3f14515" class="outline-3">
|
||||
<h3 id="org3f14515"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
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>
|
||||
|
||||
<table id="org98ed08e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c048c9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1355,8 +1355,8 @@ Matrix multiplication using the <code>qmckl_matrix</code> data type:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c99e63" class="outline-3">
|
||||
<h3 id="org1c99e63"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org6fba8bc" class="outline-3">
|
||||
<h3 id="org6fba8bc"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
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>
|
||||
</p>
|
||||
|
||||
<table id="orgd703b0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbd3abd5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1570,8 +1570,8 @@ determinant with the inverse:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91f8bda" class="outline-3">
|
||||
<h3 id="org91f8bda"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org6d017f6" class="outline-3">
|
||||
<h3 id="org6d017f6"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
"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>
|
||||
|
||||
|
||||
<table id="orgf342ed2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c2b0b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b5528c" class="outline-4">
|
||||
<h4 id="org9b5528c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org2a8e4f1" class="outline-4">
|
||||
<h4 id="org2a8e4f1"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7d4a46" class="outline-3">
|
||||
<h3 id="orge7d4a46"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org02913b8" class="outline-3">
|
||||
<h3 id="org02913b8"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
@ -1770,8 +1770,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdaede5" class="outline-2">
|
||||
<h2 id="orgbdaede5"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgd57330a" class="outline-2">
|
||||
<h2 id="orgd57330a"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb52d030">1. Context handling</a>
|
||||
<li><a href="#orgecd2cfd">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgfeb33bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org287d35f">1.2. Creation</a></li>
|
||||
<li><a href="#orgf02e277">1.3. Locking</a></li>
|
||||
<li><a href="#orgb711468">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6125444">1.5. Destroy</a></li>
|
||||
<li><a href="#orgee72779">1.1. Data structure</a></li>
|
||||
<li><a href="#org619d054">1.2. Creation</a></li>
|
||||
<li><a href="#orga76b766">1.3. Locking</a></li>
|
||||
<li><a href="#orga9f507b">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgc613fae">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb52d030" class="outline-2">
|
||||
<h2 id="orgb52d030"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgecd2cfd" class="outline-2">
|
||||
<h2 id="orgecd2cfd"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
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>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgad44f03"><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="org21dfb02"><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
|
||||
</pre>
|
||||
</div>
|
||||
@ -369,8 +369,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfeb33bb" class="outline-3">
|
||||
<h3 id="orgfeb33bb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgee72779" class="outline-3">
|
||||
<h3 id="orgee72779"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
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>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org287d35f"><code>qmckl_context_create</code></a> <a href="#org6125444"><code>qmckl_context_destroy</code></a> and <a href="#orgb711468"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org619d054"><code>qmckl_context_create</code></a> <a href="#orgc613fae"><code>qmckl_context_destroy</code></a> and <a href="#orga9f507b"><code>qmckl_context_copy</code></a>
|
||||
should be updated in order to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -427,8 +427,8 @@ This has the effect to increment the date of the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org287d35f" class="outline-3">
|
||||
<h3 id="org287d35f"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org619d054" class="outline-3">
|
||||
<h3 id="org619d054"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
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 id="outline-container-orgf02e277" class="outline-3">
|
||||
<h3 id="orgf02e277"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga76b766" class="outline-3">
|
||||
<h3 id="orga76b766"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
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 id="outline-container-orgb711468" class="outline-3">
|
||||
<h3 id="orgb711468"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orga9f507b" class="outline-3">
|
||||
<h3 id="orga9f507b"><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">
|
||||
<p>
|
||||
<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>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6125444" class="outline-3">
|
||||
<h3 id="org6125444"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgc613fae" class="outline-3">
|
||||
<h3 id="orgc613fae"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
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 id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org09178ac">1. Context</a>
|
||||
<li><a href="#org7eb710a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb059553">1.1. Data structure</a></li>
|
||||
<li><a href="#orga73a1cc">1.2. Access functions</a></li>
|
||||
<li><a href="#org5118aec">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc241f19">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8ffbde5">1.5. Test</a></li>
|
||||
<li><a href="#org5b3a18f">1.1. Data structure</a></li>
|
||||
<li><a href="#org0c073f5">1.2. Access functions</a></li>
|
||||
<li><a href="#org7cf4dd4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgebffb59">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org2b16d1a">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2b0e11">2. Computation</a>
|
||||
<li><a href="#orgf1582de">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org94dd6cd">2.1. Determinant matrix</a>
|
||||
<li><a href="#org57711fe">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgd255a5b">2.1.1. Get</a></li>
|
||||
<li><a href="#org512ca3b">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge098ca8">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org61c7fb4">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6e0c2a5">2.1.5. Test</a></li>
|
||||
<li><a href="#orgbb0abd0">2.1.1. Get</a></li>
|
||||
<li><a href="#org17d7b0c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org70effce">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org87a4ab6">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orga105420">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeff17a1">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orge59f7c9">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org28ec721">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaf41c13">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf3e0c2b">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org83e670d">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org558cba7">2.2.1. Get</a></li>
|
||||
<li><a href="#org93a96bd">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7e36511">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orga53fbcf">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -358,8 +358,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09178ac" class="outline-2">
|
||||
<h2 id="org09178ac"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7eb710a" class="outline-2">
|
||||
<h2 id="org7eb710a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -535,8 +535,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb059553" class="outline-3">
|
||||
<h3 id="orgb059553"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5b3a18f" class="outline-3">
|
||||
<h3 id="org5b3a18f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<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> {
|
||||
@ -604,8 +604,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga73a1cc" class="outline-3">
|
||||
<h3 id="orga73a1cc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0c073f5" class="outline-3">
|
||||
<h3 id="org0c073f5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
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 id="outline-container-org5118aec" class="outline-3">
|
||||
<h3 id="org5118aec"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7cf4dd4" class="outline-3">
|
||||
<h3 id="org7cf4dd4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -643,24 +643,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc241f19" class="outline-3">
|
||||
<h3 id="orgc241f19"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgebffb59" class="outline-3">
|
||||
<h3 id="orgebffb59"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8ffbde5" class="outline-3">
|
||||
<h3 id="org8ffbde5"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org2b16d1a" class="outline-3">
|
||||
<h3 id="org2b16d1a"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd2b0e11" class="outline-2">
|
||||
<h2 id="orgd2b0e11"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf1582de" class="outline-2">
|
||||
<h2 id="orgf1582de"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org94dd6cd" class="outline-3">
|
||||
<h3 id="org94dd6cd"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org57711fe" class="outline-3">
|
||||
<h3 id="org57711fe"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd255a5b" class="outline-4">
|
||||
<h4 id="orgd255a5b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbb0abd0" class="outline-4">
|
||||
<h4 id="orgbb0abd0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<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>);
|
||||
@ -670,14 +670,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org512ca3b" class="outline-4">
|
||||
<h4 id="org512ca3b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org17d7b0c" class="outline-4">
|
||||
<h4 id="org17d7b0c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge098ca8" class="outline-4">
|
||||
<h4 id="orge098ca8"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org70effce" class="outline-4">
|
||||
<h4 id="org70effce"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orga8e2248" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9007c67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -851,10 +851,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61c7fb4" class="outline-4">
|
||||
<h4 id="org61c7fb4"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org87a4ab6" class="outline-4">
|
||||
<h4 id="org87a4ab6"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org5e58b8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc891116" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e0c2a5" class="outline-4">
|
||||
<h4 id="org6e0c2a5"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orga105420" class="outline-4">
|
||||
<h4 id="orga105420"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeff17a1" class="outline-3">
|
||||
<h3 id="orgeff17a1"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orge59f7c9" class="outline-3">
|
||||
<h3 id="orge59f7c9"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28ec721" class="outline-4">
|
||||
<h4 id="org28ec721"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org558cba7" class="outline-4">
|
||||
<h4 id="org558cba7"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<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>);
|
||||
@ -1053,14 +1053,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf41c13" class="outline-4">
|
||||
<h4 id="orgaf41c13"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org93a96bd" class="outline-4">
|
||||
<h4 id="org93a96bd"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3e0c2b" class="outline-4">
|
||||
<h4 id="orgf3e0c2b"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7e36511" class="outline-4">
|
||||
<h4 id="org7e36511"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf9dacab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dd76b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83e670d" class="outline-4">
|
||||
<h4 id="org83e670d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orga53fbcf" class="outline-4">
|
||||
<h4 id="orga53fbcf"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org9f48b4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org157313f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbc1e9f4">1. Squared distance</a>
|
||||
<li><a href="#org12fc3e0">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6a086f9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgc4cbdea">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5ec76e9">1.1.1. Performance</a></li>
|
||||
<li><a href="#org822e729">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org783b6bd">2. Distance</a>
|
||||
<li><a href="#orgbfc5d8a">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfbd1ef">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orge135575">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3a7c9fd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgca4d222">2.1.2. C header</a></li>
|
||||
<li><a href="#orga44664b">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc67bcab">2.1.4. Performance</a></li>
|
||||
<li><a href="#org31d164f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc113c30">2.1.2. C header</a></li>
|
||||
<li><a href="#org80b74a3">2.1.3. Source</a></li>
|
||||
<li><a href="#org93a6361">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6eb2384">3. Rescaled Distance</a>
|
||||
<li><a href="#org52c19a9">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org54bde95">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org8517320">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org89ed483">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgce2fac6">3.1.2. C header</a></li>
|
||||
<li><a href="#orgc65daef">3.1.3. Source</a></li>
|
||||
<li><a href="#org5366c1d">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4119339">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd713531">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd74101a">3.1.3. Source</a></li>
|
||||
<li><a href="#org1ebb9a3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d63641">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org5de99b3">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org447559a">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org035f1f0">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc1e9f4" class="outline-2">
|
||||
<h2 id="orgbc1e9f4"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org12fc3e0" class="outline-2">
|
||||
<h2 id="org12fc3e0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6a086f9" class="outline-3">
|
||||
<h3 id="org6a086f9"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgc4cbdea" class="outline-3">
|
||||
<h3 id="orgc4cbdea"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<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>
|
||||
|
||||
<table id="orgbcea9d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7c6d36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ec76e9" class="outline-4">
|
||||
<h4 id="org5ec76e9"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org822e729" class="outline-4">
|
||||
<h4 id="org822e729"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org783b6bd" class="outline-2">
|
||||
<h2 id="org783b6bd"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgbfc5d8a" class="outline-2">
|
||||
<h2 id="orgbfc5d8a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbfbd1ef" class="outline-3">
|
||||
<h3 id="orgbfbd1ef"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orge135575" class="outline-3">
|
||||
<h3 id="orge135575"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -713,7 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org60cb50c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c7520f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a7c9fd" class="outline-4">
|
||||
<h4 id="org3a7c9fd"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org31d164f" class="outline-4">
|
||||
<h4 id="org31d164f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca4d222" class="outline-4">
|
||||
<h4 id="orgca4d222"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc113c30" class="outline-4">
|
||||
<h4 id="orgc113c30"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<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> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga44664b" class="outline-4">
|
||||
<h4 id="orga44664b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org80b74a3" class="outline-4">
|
||||
<h4 id="org80b74a3"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc67bcab" class="outline-4">
|
||||
<h4 id="orgc67bcab"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org93a6361" class="outline-4">
|
||||
<h4 id="org93a6361"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb2384" class="outline-2">
|
||||
<h2 id="org6eb2384"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org52c19a9" class="outline-2">
|
||||
<h2 id="org52c19a9"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org54bde95" class="outline-3">
|
||||
<h3 id="org54bde95"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org8517320" class="outline-3">
|
||||
<h3 id="org8517320"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org81bb0c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ac6dcb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89ed483" class="outline-4">
|
||||
<h4 id="org89ed483"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4119339" class="outline-4">
|
||||
<h4 id="org4119339"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce2fac6" class="outline-4">
|
||||
<h4 id="orgce2fac6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd713531" class="outline-4">
|
||||
<h4 id="orgd713531"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<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> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc65daef" class="outline-4">
|
||||
<h4 id="orgc65daef"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd74101a" class="outline-4">
|
||||
<h4 id="orgd74101a"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5366c1d" class="outline-4">
|
||||
<h4 id="org5366c1d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1ebb9a3" class="outline-4">
|
||||
<h4 id="org1ebb9a3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4d63641" class="outline-2">
|
||||
<h2 id="org4d63641"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org5de99b3" class="outline-2">
|
||||
<h2 id="org5de99b3"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org447559a" class="outline-3">
|
||||
<h3 id="org447559a"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org035f1f0" class="outline-3">
|
||||
<h3 id="org035f1f0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3191ce8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org660871f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org68117a4">1. Context</a>
|
||||
<li><a href="#org0d9786f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org26ca4c8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgda195de">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org9c045c3">1.3. Access functions</a>
|
||||
<li><a href="#orge1e009f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbe6f0f5">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb1bd321">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4488393">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org09efd40">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org389fd7d">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org68cec7c">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc40e562">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbcfa2fc">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0907c9d">1.4. Test</a></li>
|
||||
<li><a href="#orgdc5392b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaed277e">2. Computation</a>
|
||||
<li><a href="#org71e6427">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0b90af7">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org063d134">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgf17a729">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ee0d44">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7a4234e">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdbd693d">2.1.1. Get</a></li>
|
||||
<li><a href="#org8342d25">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9e2532b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92cd449">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org693a890">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org8160353">2.2.1. Get</a></li>
|
||||
<li><a href="#org7dcdce4">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc56b657">2.2.3. Test</a></li>
|
||||
<li><a href="#orgded1df5">2.2.1. Get</a></li>
|
||||
<li><a href="#org0319a71">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbc85d72">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org607f8f6">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org3817842">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge16b26c">2.3.1. Get</a></li>
|
||||
<li><a href="#org5642651">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5de1448">2.3.3. Test</a></li>
|
||||
<li><a href="#org52a5ca9">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd6062d2">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2ebc3ba">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64802d3">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgd117665">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd6da49">2.4.1. Get</a></li>
|
||||
<li><a href="#org3d65162">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgcf064af">2.4.3. Test</a></li>
|
||||
<li><a href="#org8f7dde0">2.4.1. Get</a></li>
|
||||
<li><a href="#org2f08611">2.4.2. Compute</a></li>
|
||||
<li><a href="#org54ad982">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b948a4">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org0d240bc">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68117a4" class="outline-2">
|
||||
<h2 id="org68117a4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0d9786f" class="outline-2">
|
||||
<h2 id="org0d9786f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -539,8 +539,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26ca4c8" class="outline-3">
|
||||
<h3 id="org26ca4c8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge1e009f" class="outline-3">
|
||||
<h3 id="orge1e009f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -609,8 +609,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda195de" class="outline-3">
|
||||
<h3 id="orgda195de"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbe6f0f5" class="outline-3">
|
||||
<h3 id="orgbe6f0f5"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -683,8 +683,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c045c3" class="outline-3">
|
||||
<h3 id="org9c045c3"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgb1bd321" class="outline-3">
|
||||
<h3 id="orgb1bd321"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4488393" class="outline-4">
|
||||
<h4 id="org4488393"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org68cec7c" class="outline-4">
|
||||
<h4 id="org68cec7c"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09efd40" class="outline-4">
|
||||
<h4 id="org09efd40"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc40e562" class="outline-4">
|
||||
<h4 id="orgc40e562"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<p>
|
||||
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 id="outline-container-org389fd7d" class="outline-4">
|
||||
<h4 id="org389fd7d"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgbcfa2fc" class="outline-4">
|
||||
<h4 id="orgbcfa2fc"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0907c9d" class="outline-3">
|
||||
<h3 id="org0907c9d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgdc5392b" class="outline-3">
|
||||
<h3 id="orgdc5392b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaed277e" class="outline-2">
|
||||
<h2 id="orgaed277e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org71e6427" class="outline-2">
|
||||
<h2 id="org71e6427"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b90af7" class="outline-3">
|
||||
<h3 id="org0b90af7"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org063d134" class="outline-3">
|
||||
<h3 id="org063d134"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf17a729" class="outline-4">
|
||||
<h4 id="orgf17a729"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdbd693d" class="outline-4">
|
||||
<h4 id="orgdbd693d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<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>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ee0d44" class="outline-4">
|
||||
<h4 id="org2ee0d44"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8342d25" class="outline-4">
|
||||
<h4 id="org8342d25"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org557faff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5c2aec9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a4234e" class="outline-4">
|
||||
<h4 id="org7a4234e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9e2532b" class="outline-4">
|
||||
<h4 id="org9e2532b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<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>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92cd449" class="outline-3">
|
||||
<h3 id="org92cd449"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org693a890" class="outline-3">
|
||||
<h3 id="org693a890"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8160353" class="outline-4">
|
||||
<h4 id="org8160353"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgded1df5" class="outline-4">
|
||||
<h4 id="orgded1df5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<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>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dcdce4" class="outline-4">
|
||||
<h4 id="org7dcdce4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0319a71" class="outline-4">
|
||||
<h4 id="org0319a71"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org551d0ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc87c5bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc56b657" class="outline-4">
|
||||
<h4 id="orgc56b657"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgbc85d72" class="outline-4">
|
||||
<h4 id="orgbc85d72"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<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];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org607f8f6" class="outline-3">
|
||||
<h3 id="org607f8f6"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org3817842" class="outline-3">
|
||||
<h3 id="org3817842"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
</div>
|
||||
<div id="outline-container-orge16b26c" class="outline-4">
|
||||
<h4 id="orge16b26c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org52a5ca9" class="outline-4">
|
||||
<h4 id="org52a5ca9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<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>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5642651" class="outline-4">
|
||||
<h4 id="org5642651"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd6062d2" class="outline-4">
|
||||
<h4 id="orgd6062d2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org363b638" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19cd713" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5de1448" class="outline-4">
|
||||
<h4 id="org5de1448"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org2ebc3ba" class="outline-4">
|
||||
<h4 id="org2ebc3ba"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64802d3" class="outline-3">
|
||||
<h3 id="org64802d3"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgd117665" class="outline-3">
|
||||
<h3 id="orgd117665"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd6da49" class="outline-4">
|
||||
<h4 id="orgbd6da49"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8f7dde0" class="outline-4">
|
||||
<h4 id="org8f7dde0"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<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>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d65162" class="outline-4">
|
||||
<h4 id="org3d65162"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org2f08611" class="outline-4">
|
||||
<h4 id="org2f08611"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org817e154" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71679cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf064af" class="outline-4">
|
||||
<h4 id="orgcf064af"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org54ad982" class="outline-4">
|
||||
<h4 id="org54ad982"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<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];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b948a4" class="outline-3">
|
||||
<h3 id="org9b948a4"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org0d240bc" class="outline-3">
|
||||
<h3 id="org0d240bc"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfa9ab31">-</a></li>
|
||||
<li><a href="#org57d01f2">1. Decoding errors</a></li>
|
||||
<li><a href="#org5331a32">2. Data structure in context</a></li>
|
||||
<li><a href="#org7c8ecdb">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga156c17">4. Get the error</a></li>
|
||||
<li><a href="#org243af26">5. Failing</a></li>
|
||||
<li><a href="#org646ee4b">6. Last error</a>
|
||||
<li><a href="#org6ddd2c4">-</a></li>
|
||||
<li><a href="#orgdd4c157">1. Decoding errors</a></li>
|
||||
<li><a href="#org043a719">2. Data structure in context</a></li>
|
||||
<li><a href="#org2e19830">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2474df8">4. Get the error</a></li>
|
||||
<li><a href="#orgc94a483">5. Failing</a></li>
|
||||
<li><a href="#org35722e0">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgcef29c9">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgbe0ad45">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30dde29">7. Helper functions for debugging</a>
|
||||
<li><a href="#org25ea7a7">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org94fc1c8">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org7136f9b">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa9ab31" class="outline-2">
|
||||
<h2 id="orgfa9ab31">-</h2>
|
||||
<div class="outline-text-2" id="text-orgfa9ab31">
|
||||
<div id="outline-container-org6ddd2c4" class="outline-2">
|
||||
<h2 id="org6ddd2c4">-</h2>
|
||||
<div class="outline-text-2" id="text-org6ddd2c4">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
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
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgab5a68b"><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="orgd76be19"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -374,7 +374,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org1e0e5fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0352fca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57d01f2" class="outline-2">
|
||||
<h2 id="org57d01f2"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgdd4c157" class="outline-2">
|
||||
<h2 id="orgdd4c157"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
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>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5331a32" class="outline-2">
|
||||
<h2 id="org5331a32"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org043a719" class="outline-2">
|
||||
<h2 id="org043a719"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared internally with a maximum fixed size to avoid
|
||||
@ -625,8 +625,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c8ecdb" class="outline-2">
|
||||
<h2 id="org7c8ecdb"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org2e19830" class="outline-2">
|
||||
<h2 id="org2e19830"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
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 id="outline-container-orga156c17" class="outline-2">
|
||||
<h2 id="orga156c17"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org2474df8" class="outline-2">
|
||||
<h2 id="org2474df8"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
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 id="outline-container-org243af26" class="outline-2">
|
||||
<h2 id="org243af26"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgc94a483" class="outline-2">
|
||||
<h2 id="orgc94a483"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
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 id="outline-container-org646ee4b" class="outline-2">
|
||||
<h2 id="org646ee4b"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org35722e0" class="outline-2">
|
||||
<h2 id="org35722e0"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
<p>
|
||||
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>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcef29c9" class="outline-3">
|
||||
<h3 id="orgcef29c9"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgbe0ad45" class="outline-3">
|
||||
<h3 id="orgbe0ad45"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30dde29" class="outline-2">
|
||||
<h2 id="org30dde29"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org25ea7a7" class="outline-2">
|
||||
<h2 id="org25ea7a7"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
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 id="outline-container-org94fc1c8" class="outline-3">
|
||||
<h3 id="org94fc1c8"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org7136f9b" class="outline-3">
|
||||
<h3 id="org7136f9b"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org487ae81">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org0f8203b">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orga5bf2e4">1.1. Python</a></li>
|
||||
<li><a href="#org17ff454">1.2. C</a></li>
|
||||
<li><a href="#org28d59c1">1.3. Fortran</a></li>
|
||||
<li><a href="#org0744dd1">1.1. Python</a></li>
|
||||
<li><a href="#orgccbaf80">1.2. C</a></li>
|
||||
<li><a href="#orgb546a56">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3563bb1">2. Fortran</a>
|
||||
<li><a href="#org61f61d3">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6da389">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgbb3dd03">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org7c0e687">2.1. Checking errors</a></li>
|
||||
<li><a href="#org9aad9af">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org487ae81" class="outline-2">
|
||||
<h2 id="org487ae81"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org0f8203b" class="outline-2">
|
||||
<h2 id="org0f8203b"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5bf2e4" class="outline-3">
|
||||
<h3 id="orga5bf2e4"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org0744dd1" class="outline-3">
|
||||
<h3 id="org0744dd1"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17ff454" class="outline-3">
|
||||
<h3 id="org17ff454"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgccbaf80" class="outline-3">
|
||||
<h3 id="orgccbaf80"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org28d59c1" class="outline-3">
|
||||
<h3 id="org28d59c1"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgb546a56" class="outline-3">
|
||||
<h3 id="orgb546a56"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3563bb1" class="outline-2">
|
||||
<h2 id="org3563bb1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org61f61d3" class="outline-2">
|
||||
<h2 id="org61f61d3"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc6da389" class="outline-3">
|
||||
<h3 id="orgc6da389"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org7c0e687" class="outline-3">
|
||||
<h3 id="org7c0e687"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org5051950"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="orga2df70f"><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;">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>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb3dd03" class="outline-3">
|
||||
<h3 id="orgbb3dd03"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org9aad9af" class="outline-3">
|
||||
<h3 id="org9aad9af"><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">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd26ac52">1. Context</a>
|
||||
<li><a href="#orgadc3fda">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org21ee83e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc47d556">1.2. Access functions</a></li>
|
||||
<li><a href="#orge13add7">1.1. Data structure</a></li>
|
||||
<li><a href="#orga823c25">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d93f0e">2. Computation</a>
|
||||
<li><a href="#org677c414">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4e11d5">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgacd4d34">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org59ca64f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbca3ced">2.1.2. Provide</a></li>
|
||||
<li><a href="#org436cadd">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org64531ee">2.1.4. Test</a></li>
|
||||
<li><a href="#org3d1d9fd">2.1.1. Get</a></li>
|
||||
<li><a href="#org33507bd">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge5686a8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc50b14a">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e25136">2.2. Potential energy</a>
|
||||
<li><a href="#orgc9c5dd8">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga977ee5">2.2.1. Get</a></li>
|
||||
<li><a href="#org62710b8">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7a98b32">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgd684274">2.2.4. Test</a></li>
|
||||
<li><a href="#orgf098e8a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc17503e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5edcce6">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org45aa5cd">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org17cc38f">2.3. Local energy</a>
|
||||
<li><a href="#orgfdb1aa4">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org26c4a2a">2.3.1. Get</a></li>
|
||||
<li><a href="#org9a63f16">2.3.2. Provide</a></li>
|
||||
<li><a href="#org50613da">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgf64abde">2.3.4. Test</a></li>
|
||||
<li><a href="#orgee02526">2.3.1. Get</a></li>
|
||||
<li><a href="#org7f1eab6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2c2b197">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org1c4f0cf">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3b7650">2.4. Drift vector</a>
|
||||
<li><a href="#org280414e">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgea1c17d">2.4.1. Get</a></li>
|
||||
<li><a href="#org420a41c">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge9d0f0a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5a509d8">2.4.4. Test</a></li>
|
||||
<li><a href="#org0b0ccfc">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd9fa2ae">2.4.2. Provide</a></li>
|
||||
<li><a href="#org88c031c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org326e31c">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -392,8 +392,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd26ac52" class="outline-2">
|
||||
<h2 id="orgd26ac52"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgadc3fda" class="outline-2">
|
||||
<h2 id="orgadc3fda"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -466,8 +466,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21ee83e" class="outline-3">
|
||||
<h3 id="org21ee83e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge13add7" class="outline-3">
|
||||
<h3 id="orge13add7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<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> {
|
||||
@ -501,8 +501,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc47d556" class="outline-3">
|
||||
<h3 id="orgc47d556"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga823c25" class="outline-3">
|
||||
<h3 id="orga823c25"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
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 id="outline-container-org1d93f0e" class="outline-2">
|
||||
<h2 id="org1d93f0e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org677c414" class="outline-2">
|
||||
<h2 id="org677c414"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc4e11d5" class="outline-3">
|
||||
<h3 id="orgc4e11d5"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgacd4d34" class="outline-3">
|
||||
<h3 id="orgacd4d34"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -546,8 +546,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59ca64f" class="outline-4">
|
||||
<h4 id="org59ca64f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3d1d9fd" class="outline-4">
|
||||
<h4 id="org3d1d9fd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<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>);
|
||||
@ -556,14 +556,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbca3ced" class="outline-4">
|
||||
<h4 id="orgbca3ced"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org33507bd" class="outline-4">
|
||||
<h4 id="org33507bd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org436cadd" class="outline-4">
|
||||
<h4 id="org436cadd"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orge5686a8" class="outline-4">
|
||||
<h4 id="orge5686a8"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb25de62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1824253" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -792,12 +792,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64531ee" class="outline-4">
|
||||
<h4 id="org64531ee"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgc50b14a" class="outline-4">
|
||||
<h4 id="orgc50b14a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2e25136" class="outline-3">
|
||||
<h3 id="org2e25136"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgc9c5dd8" class="outline-3">
|
||||
<h3 id="orgc9c5dd8"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -833,8 +833,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga977ee5" class="outline-4">
|
||||
<h4 id="orga977ee5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf098e8a" class="outline-4">
|
||||
<h4 id="orgf098e8a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<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>);
|
||||
@ -843,14 +843,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62710b8" class="outline-4">
|
||||
<h4 id="org62710b8"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc17503e" class="outline-4">
|
||||
<h4 id="orgc17503e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a98b32" class="outline-4">
|
||||
<h4 id="org7a98b32"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org5edcce6" class="outline-4">
|
||||
<h4 id="org5edcce6"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org0ef3bc4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd3a2a7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd684274" class="outline-4">
|
||||
<h4 id="orgd684274"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org45aa5cd" class="outline-4">
|
||||
<h4 id="org45aa5cd"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org17cc38f" class="outline-3">
|
||||
<h3 id="org17cc38f"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgfdb1aa4" class="outline-3">
|
||||
<h3 id="orgfdb1aa4"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -996,8 +996,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org26c4a2a" class="outline-4">
|
||||
<h4 id="org26c4a2a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgee02526" class="outline-4">
|
||||
<h4 id="orgee02526"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<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>);
|
||||
@ -1006,14 +1006,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a63f16" class="outline-4">
|
||||
<h4 id="org9a63f16"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org7f1eab6" class="outline-4">
|
||||
<h4 id="org7f1eab6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50613da" class="outline-4">
|
||||
<h4 id="org50613da"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org2c2b197" class="outline-4">
|
||||
<h4 id="org2c2b197"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orge242871" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org670a1ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1109,12 +1109,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf64abde" class="outline-4">
|
||||
<h4 id="orgf64abde"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org1c4f0cf" class="outline-4">
|
||||
<h4 id="org1c4f0cf"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd3b7650" class="outline-3">
|
||||
<h3 id="orgd3b7650"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org280414e" class="outline-3">
|
||||
<h3 id="org280414e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1128,8 +1128,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea1c17d" class="outline-4">
|
||||
<h4 id="orgea1c17d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0b0ccfc" class="outline-4">
|
||||
<h4 id="org0b0ccfc"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<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>);
|
||||
@ -1138,14 +1138,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org420a41c" class="outline-4">
|
||||
<h4 id="org420a41c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd9fa2ae" class="outline-4">
|
||||
<h4 id="orgd9fa2ae"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9d0f0a" class="outline-4">
|
||||
<h4 id="orge9d0f0a"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org88c031c" class="outline-4">
|
||||
<h4 id="org88c031c"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org110d6bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff67a64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a509d8" class="outline-4">
|
||||
<h4 id="org5a509d8"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org326e31c" class="outline-4">
|
||||
<h4 id="org326e31c"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9a5c18e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org18ce05a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgaa19848">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org5c4bf79">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org63cd078">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org362a1b4">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0a4e264">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org5b8d031">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a5c18e" class="outline-2">
|
||||
<h2 id="org9a5c18e"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org63cd078" class="outline-2">
|
||||
<h2 id="org63cd078"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
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 id="outline-container-org18ce05a" class="outline-2">
|
||||
<h2 id="org18ce05a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org362a1b4" class="outline-2">
|
||||
<h2 id="org362a1b4"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
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 id="outline-container-orgaa19848" class="outline-2">
|
||||
<h2 id="orgaa19848"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org0a4e264" class="outline-2">
|
||||
<h2 id="org0a4e264"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5c4bf79" class="outline-2">
|
||||
<h2 id="org5c4bf79"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org5b8d031" class="outline-2">
|
||||
<h2 id="org5b8d031"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
196
qmckl_mo.html
196
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1fc3d91">1. Context</a>
|
||||
<li><a href="#org8584fc5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org401202f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc57a8c8">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgaf8bcfd">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgcd35d0c">1.4. Access functions</a>
|
||||
<li><a href="#orgba90d72">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ee2a4d">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0a0ed89">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org74d8768">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org220acc0">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org3cd2390">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6200b11">1.5. Update</a>
|
||||
<li><a href="#orgb0c062f">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orge394515">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org703cc08">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org094191a">2. Computation</a>
|
||||
<li><a href="#orgda3d2c1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5cc713e">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgd4d5324">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orga09e38f">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgc8380c3">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org2832527">2.2.1. Get</a></li>
|
||||
<li><a href="#org0336954">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5839a88">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgcf13369">2.2.4. HPC version</a>
|
||||
<li><a href="#orga46ab62">2.2.1. Get</a></li>
|
||||
<li><a href="#orge25970b">2.2.2. Provide</a></li>
|
||||
<li><a href="#orge36f2ef">2.2.3. Compute</a></li>
|
||||
<li><a href="#org669bb83">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org19761eb">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orge519d4c">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org1a44a6f">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org0bb731a">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1c8efe">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org90b02bf">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org9f25b37">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb14a03c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge927024">2.3.3. Compute</a></li>
|
||||
<li><a href="#org1394bae">2.3.1. Get</a></li>
|
||||
<li><a href="#org22a7dc6">2.3.2. Provide</a></li>
|
||||
<li><a href="#org199c67b">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90e5bb2">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org0b63593">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga2555b5">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgb63c19c">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org05a243d">2.4.1. Compute</a></li>
|
||||
<li><a href="#org1cb5492">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5fc84ce">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orga225c4b">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org9db4b92">2.5.1. Compute</a></li>
|
||||
<li><a href="#org01ea4a1">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org19ba918">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb5ca273">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f9664c">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgd769f1b">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0c65fac">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orge0adf49">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b7baf2">2.7. Test</a></li>
|
||||
<li><a href="#org9651505">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fc3d91" class="outline-2">
|
||||
<h2 id="org1fc3d91"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8584fc5" class="outline-2">
|
||||
<h2 id="org8584fc5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org401202f" class="outline-3">
|
||||
<h3 id="org401202f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgba90d72" class="outline-3">
|
||||
<h3 id="orgba90d72"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<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> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc57a8c8" class="outline-3">
|
||||
<h3 id="orgc57a8c8"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6ee2a4d" class="outline-3">
|
||||
<h3 id="org6ee2a4d"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf8bcfd" class="outline-3">
|
||||
<h3 id="orgaf8bcfd"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org0a0ed89" class="outline-3">
|
||||
<h3 id="org0a0ed89"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd35d0c" class="outline-3">
|
||||
<h3 id="orgcd35d0c"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org74d8768" class="outline-3">
|
||||
<h3 id="org74d8768"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org220acc0" class="outline-4">
|
||||
<h4 id="org220acc0"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org3cd2390" class="outline-4">
|
||||
<h4 id="org3cd2390"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6200b11" class="outline-3">
|
||||
<h3 id="org6200b11"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgb0c062f" class="outline-3">
|
||||
<h3 id="orgb0c062f"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge394515" class="outline-4">
|
||||
<h4 id="orge394515"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org703cc08" class="outline-4">
|
||||
<h4 id="org703cc08"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org094191a" class="outline-2">
|
||||
<h2 id="org094191a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgda3d2c1" class="outline-2">
|
||||
<h2 id="orgda3d2c1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5cc713e" class="outline-3">
|
||||
<h3 id="org5cc713e"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orga09e38f" class="outline-3">
|
||||
<h3 id="orga09e38f"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd4d5324" class="outline-3">
|
||||
<h3 id="orgd4d5324"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgc8380c3" class="outline-3">
|
||||
<h3 id="orgc8380c3"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org2832527" class="outline-4">
|
||||
<h4 id="org2832527"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga46ab62" class="outline-4">
|
||||
<h4 id="orga46ab62"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0336954" class="outline-4">
|
||||
<h4 id="org0336954"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orge25970b" class="outline-4">
|
||||
<h4 id="orge25970b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<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>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5839a88" class="outline-4">
|
||||
<h4 id="org5839a88"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orge36f2ef" class="outline-4">
|
||||
<h4 id="orge36f2ef"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgde340bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga44b5e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf13369" class="outline-4">
|
||||
<h4 id="orgcf13369"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org669bb83" class="outline-4">
|
||||
<h4 id="org669bb83"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org19761eb" class="outline-5">
|
||||
<h5 id="org19761eb"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org1a44a6f" class="outline-5">
|
||||
<h5 id="org1a44a6f"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -995,7 +995,6 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &(mo_value[ipoint*mo_num]);
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &(ao_value[ipoint*ao_num]);
|
||||
|
||||
// <span style="color: #b22222;">memset(vgl_sp, 0, mo_num*sizeof(float));</span>
|
||||
<span style="color: #228b22;">float</span>* <span style="color: #a020f0;">__attribute__</span>((aligned(64))) <span style="color: #a0522d;">vgl_sp</span> = calloc((<span style="color: #228b22;">size_t</span>) mo_num, <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">float</span>));
|
||||
assert (vgl_sp != <span style="color: #008b8b;">NULL</span>);
|
||||
|
||||
@ -1064,8 +1063,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge519d4c" class="outline-5">
|
||||
<h5 id="orge519d4c"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org0bb731a" class="outline-5">
|
||||
<h5 id="org0bb731a"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1084,7 +1083,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
|
||||
/* <span style="color: #b22222;">Don't compute polynomials when the radial part is zero.</span> */
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span> = ctx->numprec.precision;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">bool</span> <span style="color: #a0522d;">single_precision</span> = precision <= 23;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">bool</span> <span style="color: #a0522d;">single_precision</span> = precision <= 24;
|
||||
|
||||
<span style="color: #a020f0;">if</span> (single_precision) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_hpc_sp (context,
|
||||
@ -1117,6 +1116,7 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<ao_num ; ++k) {
|
||||
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
|
||||
idx[nidx] = k;
|
||||
@ -1173,12 +1173,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1c8efe" class="outline-3">
|
||||
<h3 id="orgf1c8efe"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org90b02bf" class="outline-3">
|
||||
<h3 id="org90b02bf"><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>
|
||||
<div id="outline-container-org9f25b37" class="outline-4">
|
||||
<h4 id="org9f25b37"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1394bae" class="outline-4">
|
||||
<h4 id="org1394bae"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1202,8 +1202,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb14a03c" class="outline-4">
|
||||
<h4 id="orgb14a03c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org22a7dc6" class="outline-4">
|
||||
<h4 id="org22a7dc6"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<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>);
|
||||
@ -1287,10 +1287,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge927024" class="outline-4">
|
||||
<h4 id="orge927024"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org199c67b" class="outline-4">
|
||||
<h4 id="org199c67b"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org18df478" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org476bc4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1464,14 +1464,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90e5bb2" class="outline-3">
|
||||
<h3 id="org90e5bb2"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org0b63593" class="outline-3">
|
||||
<h3 id="org0b63593"><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>
|
||||
<div id="outline-container-orga2555b5" class="outline-4">
|
||||
<h4 id="orga2555b5"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org05a243d" class="outline-4">
|
||||
<h4 id="org05a243d"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org3aec463" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgea97654" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1710,8 +1710,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb63c19c" class="outline-4">
|
||||
<h4 id="orgb63c19c"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1cb5492" class="outline-4">
|
||||
<h4 id="org1cb5492"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1851,14 +1851,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fc84ce" class="outline-3">
|
||||
<h3 id="org5fc84ce"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orga225c4b" class="outline-3">
|
||||
<h3 id="orga225c4b"><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>
|
||||
<div id="outline-container-org9db4b92" class="outline-4">
|
||||
<h4 id="org9db4b92"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org19ba918" class="outline-4">
|
||||
<h4 id="org19ba918"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgf5b5caa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c23a60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2154,8 +2154,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01ea4a1" class="outline-4">
|
||||
<h4 id="org01ea4a1"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb5ca273" class="outline-4">
|
||||
<h4 id="orgb5ca273"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2356,8 +2356,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f9664c" class="outline-3">
|
||||
<h3 id="org9f9664c"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgd769f1b" class="outline-3">
|
||||
<h3 id="orgd769f1b"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2374,19 +2374,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c65fac" class="outline-4">
|
||||
<h4 id="org0c65fac"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orge0adf49" class="outline-4">
|
||||
<h4 id="orge0adf49"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b7baf2" class="outline-3">
|
||||
<h3 id="org1b7baf2"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org9651505" class="outline-3">
|
||||
<h3 id="org9651505"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgfeda5e3">1. Context</a>
|
||||
<li><a href="#orga446a05">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org51822f4">1.1. Data structure</a></li>
|
||||
<li><a href="#org3ebb89e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd50a67e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf15d659">1.4. Test</a></li>
|
||||
<li><a href="#org4ec7ed4">1.1. Data structure</a></li>
|
||||
<li><a href="#org99ef79f">1.2. Access functions</a></li>
|
||||
<li><a href="#org2dae53e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org74b5d51">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bf13b2">2. Computation</a>
|
||||
<li><a href="#org004bfde">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1918b68">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org3bfb042">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb7720a">2.1.1. Get</a></li>
|
||||
<li><a href="#org7582b4d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org41200ca">2.1.3. Test</a></li>
|
||||
<li><a href="#orgff5a660">2.1.1. Get</a></li>
|
||||
<li><a href="#org833920b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0953753">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f5e5d4">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org4b9ba09">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org64f1edd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfc73722">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9332b4e">2.2.3. Test</a></li>
|
||||
<li><a href="#org19b7cd1">2.2.1. Get</a></li>
|
||||
<li><a href="#org98c3de6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org290ea47">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -376,8 +376,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfeda5e3" class="outline-2">
|
||||
<h2 id="orgfeda5e3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga446a05" class="outline-2">
|
||||
<h2 id="orga446a05"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -474,8 +474,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51822f4" class="outline-3">
|
||||
<h3 id="org51822f4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4ec7ed4" class="outline-3">
|
||||
<h3 id="org4ec7ed4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<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> {
|
||||
@ -529,8 +529,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ebb89e" class="outline-3">
|
||||
<h3 id="org3ebb89e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org99ef79f" class="outline-3">
|
||||
<h3 id="org99ef79f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -544,8 +544,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd50a67e" class="outline-3">
|
||||
<h3 id="orgd50a67e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2dae53e" class="outline-3">
|
||||
<h3 id="org2dae53e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
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 id="outline-container-orgf15d659" class="outline-3">
|
||||
<h3 id="orgf15d659"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org74b5d51" class="outline-3">
|
||||
<h3 id="org74b5d51"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<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;
|
||||
@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bf13b2" class="outline-2">
|
||||
<h2 id="org0bf13b2"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org004bfde" class="outline-2">
|
||||
<h2 id="org004bfde"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -675,12 +675,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1918b68" class="outline-3">
|
||||
<h3 id="org1918b68"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org3bfb042" class="outline-3">
|
||||
<h3 id="org3bfb042"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgfb7720a" class="outline-4">
|
||||
<h4 id="orgfb7720a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgff5a660" class="outline-4">
|
||||
<h4 id="orgff5a660"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -692,10 +692,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7582b4d" class="outline-4">
|
||||
<h4 id="org7582b4d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org833920b" class="outline-4">
|
||||
<h4 id="org833920b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0ea371b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf3de5f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -773,8 +773,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41200ca" class="outline-4">
|
||||
<h4 id="org41200ca"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0953753" class="outline-4">
|
||||
<h4 id="org0953753"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<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 id="outline-container-org8f5e5d4" class="outline-3">
|
||||
<h3 id="org8f5e5d4"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org4b9ba09" class="outline-3">
|
||||
<h3 id="org4b9ba09"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
\[
|
||||
@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64f1edd" class="outline-4">
|
||||
<h4 id="org64f1edd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org19b7cd1" class="outline-4">
|
||||
<h4 id="org19b7cd1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<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>);
|
||||
@ -813,10 +813,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc73722" class="outline-4">
|
||||
<h4 id="orgfc73722"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org98c3de6" class="outline-4">
|
||||
<h4 id="org98c3de6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge13ac08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga22090a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9332b4e" class="outline-4">
|
||||
<h4 id="org9332b4e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org290ea47" class="outline-4">
|
||||
<h4 id="org290ea47"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<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 id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,10 +3,10 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
<title>‎</title>
|
||||
<meta name="generator" content="Org mode" />
|
||||
<meta name="author" content="TREX CoE" />
|
||||
<style type="text/css">
|
||||
@ -341,26 +341,33 @@ for the JavaScript code in this tag.
|
||||
|
|
||||
<a accesskey="H" href="index.html"> HOME </a>
|
||||
</div><div id="content">
|
||||
<h1 class="title">Numerical precision</h1>
|
||||
<div id="table-of-contents">
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org16170e8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgd28bf3a">2. Precision</a></li>
|
||||
<li><a href="#orga3d2e46">3. Range</a></li>
|
||||
<li><a href="#orgcbfe2bd">4. Helper functions</a></li>
|
||||
<li><a href="#org13d0afd">5. Approximate functions</a>
|
||||
<li><a href="#org7afd457">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org88e1fd3">2. Precision</a></li>
|
||||
<li><a href="#org3046c97">3. Range</a></li>
|
||||
<li><a href="#orgcfe6814">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2badbc9">5.1. Exponential</a></li>
|
||||
<li><a href="#org37913d0">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgfd93362">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93a6228">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8c4db92">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
<p>
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org16170e8" class="outline-2">
|
||||
<h2 id="org16170e8"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org7afd457" class="outline-2">
|
||||
<h2 id="org7afd457"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -371,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org1d929f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e79ed1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -415,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd28bf3a" class="outline-2">
|
||||
<h2 id="orgd28bf3a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org88e1fd3" class="outline-2">
|
||||
<h2 id="org88e1fd3"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -503,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3d2e46" class="outline-2">
|
||||
<h2 id="orga3d2e46"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org3046c97" class="outline-2">
|
||||
<h2 id="org3046c97"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -579,9 +586,13 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcbfe2bd" class="outline-2">
|
||||
<h2 id="orgcbfe2bd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgcfe6814" class="outline-2">
|
||||
<h2 id="orgcfe6814"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org37913d0" class="outline-3">
|
||||
<h3 id="org37913d0"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
We need to remove the sign bit from the precision.
|
||||
@ -589,19 +600,93 @@ We need to remove the sign bit from the precision.
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_get_numprec_epsilon</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span> = qmckl_get_numprec_precision(context);
|
||||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
|
||||
<span style="color: #a020f0;">return</span> QMCKL_INVALID_CONTEXT;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span> = ctx->numprec.precision;
|
||||
<span style="color: #a020f0;">return</span> 1. / (<span style="color: #228b22;">double</span>) ( ((<span style="color: #228b22;">uint64_t</span>) 1) << (precision-2));
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org13d0afd" class="outline-2">
|
||||
<h2 id="org13d0afd"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgfd93362" class="outline-3">
|
||||
<h3 id="orgfd93362"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
unchanged, we need a function that returns the number of unchanged
|
||||
bits in the range, and in the precision.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
For this, we first count by how many units in the last place (ulps) two
|
||||
numbers differ.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #0000ff;">countUlpDifference_64</span>(<span style="color: #228b22;">double</span> <span style="color: #a0522d;">a</span>, <span style="color: #228b22;">double</span> <span style="color: #a0522d;">b</span>) {
|
||||
|
||||
<span style="color: #a020f0;">union</span> <span style="color: #228b22;">int_or_float</span> {
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">f</span>;
|
||||
} <span style="color: #a0522d;">x</span>, <span style="color: #a0522d;">y</span>;
|
||||
|
||||
x.f = a;
|
||||
y.f = b;
|
||||
|
||||
// <span style="color: #b22222;">Handle sign bit discontinuity: if the signs are different and either value is not zero</span>
|
||||
<span style="color: #a020f0;">if</span> ((x.i < 0) != (y.i < 0) && (x.f != 0.0) && (y.f != 0.0)) {
|
||||
// <span style="color: #b22222;">Use the absolute values and add the distance to zero for both numbers</span>
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">distanceToZeroForX</span> = x.i < 0 ? INT64_MAX + x.i : INT64_MAX - x.i;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">distanceToZeroForY</span> = y.i < 0 ? INT64_MAX + y.i : INT64_MAX - y.i;
|
||||
<span style="color: #a020f0;">return</span> distanceToZeroForX + distanceToZeroForY;
|
||||
}
|
||||
|
||||
// <span style="color: #b22222;">Calculate the difference in their binary representations</span>
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">result</span> = x.i - y.i;
|
||||
result = result > 0 ? result : -result;
|
||||
<span style="color: #a020f0;">return</span> result;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int32_t</span> <span style="color: #0000ff;">qmckl_test_precision_64</span>(<span style="color: #228b22;">double</span> <span style="color: #a0522d;">a</span>, <span style="color: #228b22;">double</span> <span style="color: #a0522d;">b</span>) {
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">diff</span> = countUlpDifference_64(a,b);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (diff == 0) <span style="color: #a020f0;">return</span> 53;
|
||||
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">result</span> = 53;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<53 && diff != 0 ; ++i) {
|
||||
diff >>= 1;
|
||||
result--;
|
||||
}
|
||||
|
||||
<span style="color: #a020f0;">return</span> result;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int32_t</span> <span style="color: #0000ff;">qmckl_test_precision_32</span>(<span style="color: #228b22;">float</span> <span style="color: #a0522d;">a</span>, <span style="color: #228b22;">float</span> <span style="color: #a0522d;">b</span>) {
|
||||
<span style="color: #a020f0;">return</span> qmckl_test_precision_64( (<span style="color: #228b22;">double</span>) a, (<span style="color: #228b22;">double</span>) b );
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93a6228" class="outline-2">
|
||||
<h2 id="org93a6228"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org2badbc9" class="outline-3">
|
||||
<h3 id="org2badbc9"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org8c4db92" class="outline-3">
|
||||
<h3 id="org8c4db92"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -656,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:46 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbfade9d">1. Context</a>
|
||||
<li><a href="#orgfed302b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org845fdfb">1.1. Data structure</a></li>
|
||||
<li><a href="#org9be5932">1.2. Access functions</a>
|
||||
<li><a href="#orged09a5d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgefb09b5">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7803798">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd67abcb">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgedd692a">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org702af3b">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f10566">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge6797d3">1.4. Test</a></li>
|
||||
<li><a href="#orgbf25b18">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5702dce">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfade9d" class="outline-2">
|
||||
<h2 id="orgbfade9d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfed302b" class="outline-2">
|
||||
<h2 id="orgfed302b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -414,8 +414,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org845fdfb" class="outline-3">
|
||||
<h3 id="org845fdfb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orged09a5d" class="outline-3">
|
||||
<h3 id="orged09a5d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<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> {
|
||||
@ -451,8 +451,8 @@ corresponds to the 3 × <code>num</code> matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9be5932" class="outline-3">
|
||||
<h3 id="org9be5932"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgefb09b5" class="outline-3">
|
||||
<h3 id="orgefb09b5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7803798" class="outline-4">
|
||||
<h4 id="org7803798"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgedd692a" class="outline-4">
|
||||
<h4 id="orgedd692a"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<p>
|
||||
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 id="outline-container-orgd67abcb" class="outline-4">
|
||||
<h4 id="orgd67abcb"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org702af3b" class="outline-4">
|
||||
<h4 id="org702af3b"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
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 id="outline-container-org5f10566" class="outline-3">
|
||||
<h3 id="org5f10566"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbf25b18" class="outline-3">
|
||||
<h3 id="orgbf25b18"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
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 id="outline-container-orge6797d3" class="outline-3">
|
||||
<h3 id="orge6797d3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5702dce" class="outline-3">
|
||||
<h3 id="org5702dce"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<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 id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:46</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2ecdeed">1. Headers</a></li>
|
||||
<li><a href="#org1c494c6">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org7e6c200">1. Headers</a></li>
|
||||
<li><a href="#org4d60abf">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgf06373f">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org6e5bb7c">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org43b141b">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd6d18ed">2.1.2. API</a></li>
|
||||
<li><a href="#org9a2ec07">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgaf6fae6">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org5ffc05f">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org4b3de7a">2.1.2. API</a></li>
|
||||
<li><a href="#orgd8485ec">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org3b1b929">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org154234f">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org784f1af">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org755773a">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgeec4b4f">2.1.6. C sources</a></li>
|
||||
<li><a href="#org71a0232">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3639590">2.1.8. Performance</a></li>
|
||||
<li><a href="#orga76e5d5">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgcc8a466">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org789f408">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgd37471a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6c33a7b">2.1.8. Performance</a></li>
|
||||
<li><a href="#orga1393b7">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1affac9">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgfaacd98">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org49a6d0d">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgaa78205">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb8c6184">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orga183d09">3.1.2. API</a></li>
|
||||
<li><a href="#orgf68ab79">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf811602">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org7726b65">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org777cdfd">3.1.2. API</a></li>
|
||||
<li><a href="#org02b78f7">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org4711bc1">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org9af6139">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org145c64c">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org029c18c">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf4b4f78">3.1.6. C sources</a></li>
|
||||
<li><a href="#org06ced0a">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6e22506">3.1.8. Performance</a></li>
|
||||
<li><a href="#org8220e9a">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4999a7d">3.1.6. C sources</a></li>
|
||||
<li><a href="#org17b236f">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3dcb46b">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org608d8ff">4. Woodbury 2x2</a>
|
||||
<li><a href="#org28e3593">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgae673d2">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org188ebd9">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf9f4b47">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org4a11d19">4.1.2. API</a></li>
|
||||
<li><a href="#orge7dc957">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1662ea1">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org7c007ca">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orga07c05b">4.1.2. API</a></li>
|
||||
<li><a href="#org34a585a">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org9e0e61b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8fdd4c">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org9886f81">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga213a78">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdfe1494">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgd4dc8b0">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3a79e8c">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgea25656">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgb0a0f0d">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc9d7ceb">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgc18e84f">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgefafdb5">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgbd3067d">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbd038ac">5. Woodbury 3x3</a>
|
||||
<li><a href="#org73c723c">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org95e9699">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org3c7b3b7">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb646b62">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org4c58345">5.1.2. API</a></li>
|
||||
<li><a href="#orgf422fe1">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org6ec1468">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgaf118d4">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org66c9a24">5.1.2. API</a></li>
|
||||
<li><a href="#orge9413a0">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org2a647e6">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf9ae1a">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org518237b">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16f044b">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1d7882e">5.1.6. C sources</a></li>
|
||||
<li><a href="#orga093e3e">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga50e2bb">5.1.8. Performance</a></li>
|
||||
<li><a href="#org0e3631f">5.1.9. Tests</a></li>
|
||||
<li><a href="#org9442a09">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb983b19">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgc843643">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7325a21">5.1.8. Performance</a></li>
|
||||
<li><a href="#org3878c57">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4ca6687">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org4475bec">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf08cd32">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgf06325e">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0b9648a">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org54683b1">6.1.2. API</a></li>
|
||||
<li><a href="#org7a560b2">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org1789214">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf9ccc40">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org18ffc94">6.1.2. API</a></li>
|
||||
<li><a href="#orge721722">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org07dd9f0">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8e1dd68">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgab51de1">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61eb581">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgde241c4">6.1.6. C source</a></li>
|
||||
<li><a href="#orga375746">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7457e6a">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org05ac30e">6.1.9. Test</a></li>
|
||||
<li><a href="#org7a00818">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc9fe7f6">6.1.6. C source</a></li>
|
||||
<li><a href="#org837c706">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org48851d7">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgc7cec32">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3264cd7">7. End of files</a></li>
|
||||
<li><a href="#org1fd9a6a">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ecdeed" class="outline-2">
|
||||
<h2 id="org2ecdeed"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org7e6c200" class="outline-2">
|
||||
<h2 id="org7e6c200"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -479,17 +479,17 @@ This is the range that determines the how many high performance kernel instantce
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1c494c6" class="outline-2">
|
||||
<h2 id="org1c494c6"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org4d60abf" class="outline-2">
|
||||
<h2 id="org4d60abf"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf06373f" class="outline-3">
|
||||
<h3 id="orgf06373f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org6e5bb7c" class="outline-3">
|
||||
<h3 id="org6e5bb7c"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43b141b" class="outline-4">
|
||||
<h4 id="org43b141b"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org5ffc05f" class="outline-4">
|
||||
<h4 id="org5ffc05f"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -539,10 +539,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6d18ed" class="outline-4">
|
||||
<h4 id="orgd6d18ed"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org4b3de7a" class="outline-4">
|
||||
<h4 id="org4b3de7a"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org1b11d17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org026c847" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -630,8 +630,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a2ec07" class="outline-4">
|
||||
<h4 id="org9a2ec07"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd8485ec" class="outline-4">
|
||||
<h4 id="orgd8485ec"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -647,8 +647,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf6fae6" class="outline-4">
|
||||
<h4 id="orgaf6fae6"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org3b1b929" class="outline-4">
|
||||
<h4 id="org3b1b929"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -742,8 +742,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org154234f" class="outline-5">
|
||||
<h5 id="org154234f"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org784f1af" class="outline-5">
|
||||
<h5 id="org784f1af"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-2-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_naive_doc</code> makes sure
|
||||
@ -755,8 +755,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org755773a" class="outline-4">
|
||||
<h4 id="org755773a"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgcc8a466" class="outline-4">
|
||||
<h4 id="orgcc8a466"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_naive</span> (
|
||||
@ -802,8 +802,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeec4b4f" class="outline-4">
|
||||
<h4 id="orgeec4b4f"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org789f408" class="outline-4">
|
||||
<h4 id="org789f408"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgd191349"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<pre class="src src-c" id="org290ee4a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgc2e962f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf63ccf2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgc938a2b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orge49b331"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71a0232" class="outline-4">
|
||||
<h4 id="org71a0232"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd37471a" class="outline-4">
|
||||
<h4 id="orgd37471a"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-2-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3639590" class="outline-4">
|
||||
<h4 id="org3639590"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org6c33a7b" class="outline-4">
|
||||
<h4 id="org6c33a7b"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga76e5d5" class="outline-4">
|
||||
<h4 id="orga76e5d5"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orga1393b7" class="outline-4">
|
||||
<h4 id="orga1393b7"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1affac9" class="outline-2">
|
||||
<h2 id="org1affac9"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgfaacd98" class="outline-2">
|
||||
<h2 id="orgfaacd98"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org49a6d0d" class="outline-3">
|
||||
<h3 id="org49a6d0d"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgaa78205" class="outline-3">
|
||||
<h3 id="orgaa78205"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8c6184" class="outline-4">
|
||||
<h4 id="orgb8c6184"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org7726b65" class="outline-4">
|
||||
<h4 id="org7726b65"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga183d09" class="outline-4">
|
||||
<h4 id="orga183d09"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org777cdfd" class="outline-4">
|
||||
<h4 id="org777cdfd"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orga97b2fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5d6d98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf68ab79" class="outline-4">
|
||||
<h4 id="orgf68ab79"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org02b78f7" class="outline-4">
|
||||
<h4 id="org02b78f7"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf811602" class="outline-4">
|
||||
<h4 id="orgf811602"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4711bc1" class="outline-4">
|
||||
<h4 id="org4711bc1"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9af6139" class="outline-5">
|
||||
<h5 id="org9af6139"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org145c64c" class="outline-5">
|
||||
<h5 id="org145c64c"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org029c18c" class="outline-4">
|
||||
<h4 id="org029c18c"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8220e9a" class="outline-4">
|
||||
<h4 id="org8220e9a"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4b4f78" class="outline-4">
|
||||
<h4 id="orgf4b4f78"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org4999a7d" class="outline-4">
|
||||
<h4 id="org4999a7d"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgfe88eb9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<pre class="src src-c" id="orgbb40255"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org2dbce1b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb2c58fb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga3f72d9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4757004"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06ced0a" class="outline-4">
|
||||
<h4 id="org06ced0a"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org17b236f" class="outline-4">
|
||||
<h4 id="org17b236f"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e22506" class="outline-4">
|
||||
<h4 id="org6e22506"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3dcb46b" class="outline-4">
|
||||
<h4 id="org3dcb46b"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org608d8ff" class="outline-2">
|
||||
<h2 id="org608d8ff"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org28e3593" class="outline-2">
|
||||
<h2 id="org28e3593"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgae673d2" class="outline-3">
|
||||
<h3 id="orgae673d2"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org188ebd9" class="outline-3">
|
||||
<h3 id="org188ebd9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9f4b47" class="outline-4">
|
||||
<h4 id="orgf9f4b47"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org7c007ca" class="outline-4">
|
||||
<h4 id="org7c007ca"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a11d19" class="outline-4">
|
||||
<h4 id="org4a11d19"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orga07c05b" class="outline-4">
|
||||
<h4 id="orga07c05b"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgd925988" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d0c5b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7dc957" class="outline-4">
|
||||
<h4 id="orge7dc957"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org34a585a" class="outline-4">
|
||||
<h4 id="org34a585a"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1662ea1" class="outline-4">
|
||||
<h4 id="org1662ea1"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9e0e61b" class="outline-4">
|
||||
<h4 id="org9e0e61b"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8fdd4c" class="outline-5">
|
||||
<h5 id="orgb8fdd4c"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org9886f81" class="outline-5">
|
||||
<h5 id="org9886f81"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga213a78" class="outline-4">
|
||||
<h4 id="orga213a78"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb0a0f0d" class="outline-4">
|
||||
<h4 id="orgb0a0f0d"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfe1494" class="outline-4">
|
||||
<h4 id="orgdfe1494"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgc9d7ceb" class="outline-4">
|
||||
<h4 id="orgc9d7ceb"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org691f181"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<pre class="src src-c" id="org0c6264a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4dc8b0" class="outline-4">
|
||||
<h4 id="orgd4dc8b0"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc18e84f" class="outline-4">
|
||||
<h4 id="orgc18e84f"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a79e8c" class="outline-4">
|
||||
<h4 id="org3a79e8c"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgefafdb5" class="outline-4">
|
||||
<h4 id="orgefafdb5"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea25656" class="outline-4">
|
||||
<h4 id="orgea25656"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgbd3067d" class="outline-4">
|
||||
<h4 id="orgbd3067d"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbd038ac" class="outline-2">
|
||||
<h2 id="orgbd038ac"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org73c723c" class="outline-2">
|
||||
<h2 id="org73c723c"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org95e9699" class="outline-3">
|
||||
<h3 id="org95e9699"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org3c7b3b7" class="outline-3">
|
||||
<h3 id="org3c7b3b7"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb646b62" class="outline-4">
|
||||
<h4 id="orgb646b62"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgaf118d4" class="outline-4">
|
||||
<h4 id="orgaf118d4"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c58345" class="outline-4">
|
||||
<h4 id="org4c58345"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org66c9a24" class="outline-4">
|
||||
<h4 id="org66c9a24"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org3f63e3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91eb8e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf422fe1" class="outline-4">
|
||||
<h4 id="orgf422fe1"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge9413a0" class="outline-4">
|
||||
<h4 id="orge9413a0"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ec1468" class="outline-4">
|
||||
<h4 id="org6ec1468"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2a647e6" class="outline-4">
|
||||
<h4 id="org2a647e6"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf9ae1a" class="outline-5">
|
||||
<h5 id="orgdf9ae1a"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org518237b" class="outline-5">
|
||||
<h5 id="org518237b"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16f044b" class="outline-4">
|
||||
<h4 id="org16f044b"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org9442a09" class="outline-4">
|
||||
<h4 id="org9442a09"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d7882e" class="outline-4">
|
||||
<h4 id="org1d7882e"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb983b19" class="outline-4">
|
||||
<h4 id="orgb983b19"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org164cee3"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<pre class="src src-c" id="org5fad7b8"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga093e3e" class="outline-4">
|
||||
<h4 id="orga093e3e"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc843643" class="outline-4">
|
||||
<h4 id="orgc843643"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga50e2bb" class="outline-4">
|
||||
<h4 id="orga50e2bb"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7325a21" class="outline-4">
|
||||
<h4 id="org7325a21"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e3631f" class="outline-4">
|
||||
<h4 id="org0e3631f"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org3878c57" class="outline-4">
|
||||
<h4 id="org3878c57"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4ca6687" class="outline-2">
|
||||
<h2 id="org4ca6687"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org4475bec" class="outline-2">
|
||||
<h2 id="org4475bec"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-orgf08cd32" class="outline-3">
|
||||
<h3 id="orgf08cd32"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgf06325e" class="outline-3">
|
||||
<h3 id="orgf06325e"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b9648a" class="outline-4">
|
||||
<h4 id="org0b9648a"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf9ccc40" class="outline-4">
|
||||
<h4 id="orgf9ccc40"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54683b1" class="outline-4">
|
||||
<h4 id="org54683b1"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org18ffc94" class="outline-4">
|
||||
<h4 id="org18ffc94"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org0e9fa1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b1b96d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a560b2" class="outline-4">
|
||||
<h4 id="org7a560b2"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orge721722" class="outline-4">
|
||||
<h4 id="orge721722"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1789214" class="outline-4">
|
||||
<h4 id="org1789214"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org07dd9f0" class="outline-4">
|
||||
<h4 id="org07dd9f0"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e1dd68" class="outline-5">
|
||||
<h5 id="org8e1dd68"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgab51de1" class="outline-5">
|
||||
<h5 id="orgab51de1"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61eb581" class="outline-4">
|
||||
<h4 id="org61eb581"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7a00818" class="outline-4">
|
||||
<h4 id="org7a00818"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde241c4" class="outline-4">
|
||||
<h4 id="orgde241c4"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgc9fe7f6" class="outline-4">
|
||||
<h4 id="orgc9fe7f6"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgd855c29"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf77968c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga375746" class="outline-4">
|
||||
<h4 id="orga375746"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org837c706" class="outline-4">
|
||||
<h4 id="org837c706"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-7">
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7457e6a" class="outline-4">
|
||||
<h4 id="org7457e6a"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org48851d7" class="outline-4">
|
||||
<h4 id="org48851d7"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05ac30e" class="outline-4">
|
||||
<h4 id="org05ac30e"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgc7cec32" class="outline-4">
|
||||
<h4 id="orgc7cec32"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org3264cd7" class="outline-2">
|
||||
<h2 id="org3264cd7"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org1fd9a6a" class="outline-2">
|
||||
<h2 id="org1fd9a6a"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgbf0ea8c">1. CHBrClF</a>
|
||||
<li><a href="#org7cd8dea">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org92c8e7b">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf81f088">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org0aa1f4f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgacef668">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0f59f38">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org38191c7">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org9e3be01">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org91a3505">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb955a4c">2. N2</a>
|
||||
<li><a href="#orgbd67c70">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org2f35739">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga18bd75">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org1e933ba">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgafb2a96">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3aa8e27">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org63e6c6e">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf0ea8c" class="outline-2">
|
||||
<h2 id="orgbf0ea8c"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org7cd8dea" class="outline-2">
|
||||
<h2 id="org7cd8dea"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
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 id="outline-container-org92c8e7b" class="outline-3">
|
||||
<h3 id="org92c8e7b"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0f59f38" class="outline-3">
|
||||
<h3 id="org0f59f38"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -381,8 +381,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf81f088" class="outline-3">
|
||||
<h3 id="orgf81f088"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org38191c7" class="outline-3">
|
||||
<h3 id="org38191c7"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1301,8 +1301,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aa1f4f" class="outline-3">
|
||||
<h3 id="org0aa1f4f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org9e3be01" class="outline-3">
|
||||
<h3 id="org9e3be01"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<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)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacef668" class="outline-3">
|
||||
<h3 id="orgacef668"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org91a3505" class="outline-3">
|
||||
<h3 id="org91a3505"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
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 id="outline-container-orgb955a4c" class="outline-2">
|
||||
<h2 id="orgb955a4c"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgbd67c70" class="outline-2">
|
||||
<h2 id="orgbd67c70"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f35739" class="outline-3">
|
||||
<h3 id="org2f35739"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgafb2a96" class="outline-3">
|
||||
<h3 id="orgafb2a96"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga18bd75" class="outline-3">
|
||||
<h3 id="orga18bd75"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org3aa8e27" class="outline-3">
|
||||
<h3 id="org3aa8e27"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
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 id="outline-container-org1e933ba" class="outline-3">
|
||||
<h3 id="org1e933ba"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org63e6c6e" class="outline-3">
|
||||
<h3 id="org63e6c6e"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc57dbf6">1. Local functions</a>
|
||||
<li><a href="#orga552d00">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7c69ee8">1.1. Open file</a></li>
|
||||
<li><a href="#org3135e6f">1.2. Electron</a></li>
|
||||
<li><a href="#org8cd74c9">1.3. Nucleus</a>
|
||||
<li><a href="#org595ae41">1.1. Open file</a></li>
|
||||
<li><a href="#orgb98e1a6">1.2. Electron</a></li>
|
||||
<li><a href="#org2cb5e58">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org6be435d">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org03900d8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgbda0219">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb5134b3">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgb7704b1">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge95d1a2">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3eab523">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org4d46203">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orga6d5923">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3ac2055">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7a30205">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org5e74388">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgaa704f6">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org77b07c7">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf8a39ff">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgc08b0d4">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6dffa75">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org4f4b435">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org59effa5">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org4b29a31">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org689141a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2c77a7e">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgacef516">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd9d93f8">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3a953fb">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf1c8ca8">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgef2e5b3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org05d9521">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org39a3091">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org560feda">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org15d1f19">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb5c401d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org2efcb2f">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orge049191">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org09c98b1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org488cc7a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org854cffe">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb4cc335">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org2c57bf8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org844309c">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org3d9b24a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd7b2a9a">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ca60a1">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org511c509">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org182dec7">2. Read everything</a></li>
|
||||
<li><a href="#org0a99f78">3. Test</a>
|
||||
<li><a href="#org914fb06">2. Read everything</a></li>
|
||||
<li><a href="#org3932c46">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgc96cc03">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org92cf579">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org68df03b">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org06f760f">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org0691768">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgceb9c97">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge54e060">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge8151f8">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -379,8 +379,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc57dbf6" class="outline-2">
|
||||
<h2 id="orgc57dbf6"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orga552d00" class="outline-2">
|
||||
<h2 id="orga552d00"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c69ee8" class="outline-3">
|
||||
<h3 id="org7c69ee8"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org595ae41" class="outline-3">
|
||||
<h3 id="org595ae41"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
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 id="outline-container-org3135e6f" class="outline-3">
|
||||
<h3 id="org3135e6f"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgb98e1a6" class="outline-3">
|
||||
<h3 id="orgb98e1a6"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
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 id="outline-container-org8cd74c9" class="outline-3">
|
||||
<h3 id="org8cd74c9"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org2cb5e58" class="outline-3">
|
||||
<h3 id="org2cb5e58"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
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 id="outline-container-org6be435d" class="outline-4">
|
||||
<h4 id="org6be435d"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb5134b3" class="outline-4">
|
||||
<h4 id="orgb5134b3"><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="org-src-container">
|
||||
<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 id="outline-container-org03900d8" class="outline-4">
|
||||
<h4 id="org03900d8"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgb7704b1" class="outline-4">
|
||||
<h4 id="orgb7704b1"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -580,8 +580,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbda0219" class="outline-4">
|
||||
<h4 id="orgbda0219"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orge95d1a2" class="outline-4">
|
||||
<h4 id="orge95d1a2"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
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 id="outline-container-org3eab523" class="outline-3">
|
||||
<h3 id="org3eab523"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org4d46203" class="outline-3">
|
||||
<h3 id="org4d46203"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
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 id="outline-container-orga6d5923" class="outline-4">
|
||||
<h4 id="orga6d5923"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgacef516" class="outline-4">
|
||||
<h4 id="orgacef516"><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="org-src-container">
|
||||
<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 id="outline-container-org3ac2055" class="outline-4">
|
||||
<h4 id="org3ac2055"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgd9d93f8" class="outline-4">
|
||||
<h4 id="orgd9d93f8"><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="org-src-container">
|
||||
<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 id="outline-container-org7a30205" class="outline-4">
|
||||
<h4 id="org7a30205"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org3a953fb" class="outline-4">
|
||||
<h4 id="org3a953fb"><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="org-src-container">
|
||||
<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 id="outline-container-org5e74388" class="outline-4">
|
||||
<h4 id="org5e74388"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgf1c8ca8" class="outline-4">
|
||||
<h4 id="orgf1c8ca8"><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="org-src-container">
|
||||
<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 id="outline-container-orgaa704f6" class="outline-4">
|
||||
<h4 id="orgaa704f6"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgef2e5b3" class="outline-4">
|
||||
<h4 id="orgef2e5b3"><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="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -851,8 +851,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77b07c7" class="outline-4">
|
||||
<h4 id="org77b07c7"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org05d9521" class="outline-4">
|
||||
<h4 id="org05d9521"><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="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -937,8 +937,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8a39ff" class="outline-4">
|
||||
<h4 id="orgf8a39ff"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org39a3091" class="outline-4">
|
||||
<h4 id="org39a3091"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -983,8 +983,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc08b0d4" class="outline-4">
|
||||
<h4 id="orgc08b0d4"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org560feda" class="outline-4">
|
||||
<h4 id="org560feda"><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="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dffa75" class="outline-4">
|
||||
<h4 id="org6dffa75"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org15d1f19" class="outline-4">
|
||||
<h4 id="org15d1f19"><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="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f4b435" class="outline-4">
|
||||
<h4 id="org4f4b435"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb5c401d" class="outline-4">
|
||||
<h4 id="orgb5c401d"><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="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59effa5" class="outline-4">
|
||||
<h4 id="org59effa5"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org2efcb2f" class="outline-4">
|
||||
<h4 id="org2efcb2f"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b29a31" class="outline-4">
|
||||
<h4 id="org4b29a31"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orge049191" class="outline-4">
|
||||
<h4 id="orge049191"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org689141a" class="outline-4">
|
||||
<h4 id="org689141a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org09c98b1" class="outline-4">
|
||||
<h4 id="org09c98b1"><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="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c77a7e" class="outline-4">
|
||||
<h4 id="org2c77a7e"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org488cc7a" class="outline-4">
|
||||
<h4 id="org488cc7a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org854cffe" class="outline-3">
|
||||
<h3 id="org854cffe"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb4cc335" class="outline-3">
|
||||
<h3 id="orgb4cc335"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c57bf8" class="outline-4">
|
||||
<h4 id="org2c57bf8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org3d9b24a" class="outline-4">
|
||||
<h4 id="org3d9b24a"><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="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org844309c" class="outline-4">
|
||||
<h4 id="org844309c"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgd7b2a9a" class="outline-4">
|
||||
<h4 id="orgd7b2a9a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ca60a1" class="outline-3">
|
||||
<h3 id="org8ca60a1"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org511c509" class="outline-3">
|
||||
<h3 id="org511c509"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org182dec7" class="outline-2">
|
||||
<h2 id="org182dec7"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org914fb06" class="outline-2">
|
||||
<h2 id="org914fb06"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a99f78" class="outline-2">
|
||||
<h2 id="org0a99f78"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org3932c46" class="outline-2">
|
||||
<h2 id="org3932c46"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc96cc03" class="outline-4">
|
||||
<h4 id="orgc96cc03"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org0691768" class="outline-4">
|
||||
<h4 id="org0691768"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92cf579" class="outline-4">
|
||||
<h4 id="org92cf579"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgceb9c97" class="outline-4">
|
||||
<h4 id="orgceb9c97"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68df03b" class="outline-4">
|
||||
<h4 id="org68df03b"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orge54e060" class="outline-4">
|
||||
<h4 id="orge54e060"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06f760f" class="outline-4">
|
||||
<h4 id="org06f760f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orge8151f8" class="outline-4">
|
||||
<h4 id="orge8151f8"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-11-29 Wed 20:47 -->
|
||||
<!-- 2023-11-30 Thu 00:19 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgabb0f14">1. Verificarlo probes</a>
|
||||
<li><a href="#org5d8e3a5">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgf43a884">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1623049">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0fd925d">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge7a85b5">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org7511952">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgdcdb622">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgee620db">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgbe7d264">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org3d05025">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org902b25f">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org088fecd">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf9485c1">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb0f14" class="outline-2">
|
||||
<h2 id="orgabb0f14"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org5d8e3a5" class="outline-2">
|
||||
<h2 id="org5d8e3a5"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -390,8 +390,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf43a884" class="outline-3">
|
||||
<h3 id="orgf43a884"><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 id="outline-container-orgdcdb622" class="outline-3">
|
||||
<h3 id="orgdcdb622"><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="org-src-container">
|
||||
<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 id="outline-container-org1623049" class="outline-3">
|
||||
<h3 id="org1623049"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgee620db" class="outline-3">
|
||||
<h3 id="orgee620db"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<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 id="outline-container-org0fd925d" class="outline-3">
|
||||
<h3 id="org0fd925d"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgbe7d264" class="outline-3">
|
||||
<h3 id="orgbe7d264"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<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 id="outline-container-orge7a85b5" class="outline-3">
|
||||
<h3 id="orge7a85b5"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org3d05025" class="outline-3">
|
||||
<h3 id="org3d05025"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<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 id="outline-container-org7511952" class="outline-3">
|
||||
<h3 id="org7511952"><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 id="outline-container-org902b25f" class="outline-3">
|
||||
<h3 id="org902b25f"><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="org-src-container">
|
||||
<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 id="outline-container-org088fecd" class="outline-2">
|
||||
<h2 id="org088fecd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf9485c1" class="outline-2">
|
||||
<h2 id="orgf9485c1"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<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 id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-11-29 Wed 20:47</p>
|
||||
<p class="date">Created: 2023-11-30 Thu 00:19</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user