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commit
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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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<!-- 2024-12-13 Fri 16:46 -->
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<!-- 2024-12-13 Fri 16:56 -->
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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: 2024-12-13 Fri 16:46</p>
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||||
<p class="date">Created: 2024-12-13 Fri 16:56</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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||||
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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<!-- 2024-12-13 Fri 16:46 -->
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<!-- 2024-12-13 Fri 16:56 -->
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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="#orgf66a4c1">1. Installing QMCkl</a>
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||||
<li><a href="#org4d20c6f">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orged3178b">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgbc066dd">1.2. Installing from the source repository (for developers)</a></li>
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||||
<li><a href="#org208eb72">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgaca14b9">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="#org4e22426">2. Using QMCkl</a></li>
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||||
<li><a href="#orge2b65a9">3. Developing in QMCkl</a>
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||||
<li><a href="#org8e7e2a5">2. Using QMCkl</a></li>
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||||
<li><a href="#org4a9d736">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgb00f74d">3.1. Literate programming</a></li>
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||||
<li><a href="#orgbfe59c2">3.2. Source code editing</a></li>
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||||
<li><a href="#org1d51fbb">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orga91efba">3.4. Coding rules</a></li>
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||||
<li><a href="#orgb9f2cd7">3.5. Design of the library</a></li>
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<li><a href="#org1b5315b">3.6. Naming conventions</a></li>
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<li><a href="#org4a462ca">3.7. Application programming interface</a></li>
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<li><a href="#org18d8bb1">3.8. Global state</a></li>
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<li><a href="#orgf96ae32">3.9. Headers</a></li>
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||||
<li><a href="#orgf809a9f">3.10. Low-level functions</a></li>
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<li><a href="#orgbe7f6ac">3.11. High-level functions</a></li>
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<li><a href="#org076d189">3.12. Numerical precision</a></li>
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<li><a href="#orga14bbd0">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgd393729">3.1. Literate programming</a></li>
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||||
<li><a href="#org8069550">3.2. Source code editing</a></li>
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||||
<li><a href="#org825ae9f">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orge2224d7">3.4. Coding rules</a></li>
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||||
<li><a href="#org12bdb41">3.5. Design of the library</a></li>
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||||
<li><a href="#org102d525">3.6. Naming conventions</a></li>
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||||
<li><a href="#org2787211">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc6731d8">3.8. Global state</a></li>
|
||||
<li><a href="#org72e0ce0">3.9. Headers</a></li>
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||||
<li><a href="#orgb407f46">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgc1b4f92">3.11. High-level functions</a></li>
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||||
<li><a href="#org2ccab9a">3.12. Numerical precision</a></li>
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<li><a href="#orgb765356">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-orgf66a4c1" class="outline-2">
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||||
<h2 id="orgf66a4c1"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org4d20c6f" class="outline-2">
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||||
<h2 id="org4d20c6f"><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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||||
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||||
<div id="outline-container-orged3178b" class="outline-3">
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<h3 id="orged3178b"><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-org208eb72" class="outline-3">
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||||
<h3 id="org208eb72"><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-orgbc066dd" class="outline-3">
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<h3 id="orgbc066dd"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-orgaca14b9" class="outline-3">
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<h3 id="orgaca14b9"><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-org4e22426" class="outline-2">
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<h2 id="org4e22426"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org8e7e2a5" class="outline-2">
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<h2 id="org8e7e2a5"><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-orge2b65a9" class="outline-2">
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||||
<h2 id="orge2b65a9"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org4a9d736" class="outline-2">
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<h2 id="org4a9d736"><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-orgb00f74d" class="outline-3">
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<h3 id="orgb00f74d"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgd393729" class="outline-3">
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<h3 id="orgd393729"><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-orgbfe59c2" class="outline-3">
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<h3 id="orgbfe59c2"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org8069550" class="outline-3">
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<h3 id="org8069550"><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-org1d51fbb" class="outline-3">
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<h3 id="org1d51fbb"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org825ae9f" class="outline-3">
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<h3 id="org825ae9f"><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-orga91efba" class="outline-3">
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||||
<h3 id="orga91efba"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orge2224d7" class="outline-3">
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||||
<h3 id="orge2224d7"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<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-orgb9f2cd7" class="outline-3">
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||||
<h3 id="orgb9f2cd7"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org12bdb41" class="outline-3">
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||||
<h3 id="org12bdb41"><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>
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||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1b5315b" class="outline-3">
|
||||
<h3 id="org1b5315b"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org102d525" class="outline-3">
|
||||
<h3 id="org102d525"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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</div>
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||||
<div id="outline-container-org4a462ca" class="outline-3">
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||||
<h3 id="org4a462ca"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org2787211" class="outline-3">
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||||
<h3 id="org2787211"><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-org18d8bb1" class="outline-3">
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||||
<h3 id="org18d8bb1"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc6731d8" class="outline-3">
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||||
<h3 id="orgc6731d8"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<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
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orgf0b49a1">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orge43476e">=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-orgf96ae32" class="outline-3">
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||||
<h3 id="orgf96ae32"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org72e0ce0" class="outline-3">
|
||||
<h3 id="org72e0ce0"><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
|
||||
@ -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-orgf809a9f" class="outline-3">
|
||||
<h3 id="orgf809a9f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgb407f46" class="outline-3">
|
||||
<h3 id="orgb407f46"><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="#orgf0b49a1"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orge43476e"><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-orgbe7f6ac" class="outline-3">
|
||||
<h3 id="orgbe7f6ac"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgc1b4f92" class="outline-3">
|
||||
<h3 id="orgc1b4f92"><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-org076d189" class="outline-3">
|
||||
<h3 id="org076d189"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org2ccab9a" class="outline-3">
|
||||
<h3 id="org2ccab9a"><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="#orgf0b49a1"><code>context</code></a> variable.
|
||||
specified in the <a href="#orge43476e"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga14bbd0" class="outline-3">
|
||||
<h3 id="orga14bbd0"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgb765356" class="outline-3">
|
||||
<h3 id="orgb765356"><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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:56</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge0162da">1. Introduction</a></li>
|
||||
<li><a href="#orgec5ec86">2. Context</a>
|
||||
<li><a href="#org25fea86">1. Introduction</a></li>
|
||||
<li><a href="#org582da2b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa71b18">2.1. Constant data</a>
|
||||
<li><a href="#orgd7a9d5c">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgc571f5a">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org4a8aff4">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd41cf5">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8a8b028">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org581c095">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org39fc516">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9981f0c">2.1.2. Access functions</a>
|
||||
<li><a href="#org1180940">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7126610">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1bc66d9">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc701bc9">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga24e814">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcc0ace">2.2. Computed data</a>
|
||||
<li><a href="#orgb12649d">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org03867c6">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org615ea27">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgb891a80">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orge1454dd">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgcff2e35">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org55a17e6">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25031ed">3. Radial part</a>
|
||||
<li><a href="#orgcb5a1d4">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org58c2c34">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org23cf2cb">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgffd0355">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org9cce3fc">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org744ba8f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6bad2d3">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32f7f9a">4. Polynomial part</a>
|
||||
<li><a href="#org46ebaa3">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7aa987a">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orga492de1">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org7c03606">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6dcee19">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6da808">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org830b2db">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org762f86d">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgb498e11">5.2. Values only</a>
|
||||
<li><a href="#org3121c2b">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org2a32933">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3bb20a">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org74660ce">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org733fece">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org16ddcbb">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb474be9">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org7a4dd55">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4cf7c17">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgd4c6cc8">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org84d4944">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org93f2a19">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org5f554ba">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org9655625">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org8742de1">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgc7c8414">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0162da" class="outline-2">
|
||||
<h2 id="orge0162da"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org25fea86" class="outline-2">
|
||||
<h2 id="org25fea86"><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
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec5ec86" class="outline-2">
|
||||
<h2 id="orgec5ec86"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org582da2b" class="outline-2">
|
||||
<h2 id="org582da2b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaa71b18" class="outline-3">
|
||||
<h3 id="orgaa71b18"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd7a9d5c" class="outline-3">
|
||||
<h3 id="orgd7a9d5c"><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="org44a419e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org967103f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org2dc97a0"><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="orge60d6da"><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>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org0f260bd"><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="orgfdc819c"><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>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc571f5a" class="outline-4">
|
||||
<h4 id="orgc571f5a"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org4a8aff4" class="outline-4">
|
||||
<h4 id="org4a8aff4"><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="#orgec5ec86">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org582da2b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd41cf5" class="outline-5">
|
||||
<h5 id="orgbd41cf5"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org581c095" class="outline-5">
|
||||
<h5 id="org581c095"><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
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a8b028" class="outline-5">
|
||||
<h5 id="org8a8b028"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org39fc516" class="outline-5">
|
||||
<h5 id="org39fc516"><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>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9981f0c" class="outline-4">
|
||||
<h4 id="org9981f0c"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org1180940" class="outline-4">
|
||||
<h4 id="org1180940"><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="#orgec5ec86">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org582da2b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7126610" class="outline-5">
|
||||
<h5 id="org7126610"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc701bc9" class="outline-5">
|
||||
<h5 id="orgc701bc9"><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>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bc66d9" class="outline-5">
|
||||
<h5 id="org1bc66d9"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga24e814" class="outline-5">
|
||||
<h5 id="orga24e814"><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>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcc0ace" class="outline-3">
|
||||
<h3 id="orgdcc0ace"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgb12649d" class="outline-3">
|
||||
<h3 id="orgb12649d"><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:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03867c6" class="outline-4">
|
||||
<h4 id="org03867c6"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orge1454dd" class="outline-4">
|
||||
<h4 id="orge1454dd"><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
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org615ea27" class="outline-4">
|
||||
<h4 id="org615ea27"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgcff2e35" class="outline-4">
|
||||
<h4 id="orgcff2e35"><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:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb891a80" class="outline-4">
|
||||
<h4 id="orgb891a80"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org55a17e6" class="outline-4">
|
||||
<h4 id="org55a17e6"><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>
|
||||
@ -1556,7 +1556,7 @@ 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="#org23cf2cb">3.2</a>.
|
||||
See section <a href="#org744ba8f">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org23cf2cb">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgffd0355">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org6bad2d3">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orgffd0355">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="#orgb6da808">5</a>.
|
||||
See section <a href="#org830b2db">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ 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="#orgb6da808">5</a>.
|
||||
the current coordinates. See section <a href="#org830b2db">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25031ed" class="outline-2">
|
||||
<h2 id="org25031ed"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgcb5a1d4" class="outline-2">
|
||||
<h2 id="orgcb5a1d4"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org58c2c34" class="outline-3">
|
||||
<h3 id="org58c2c34"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org9cce3fc" class="outline-3">
|
||||
<h3 id="org9cce3fc"><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-org23cf2cb" class="outline-3">
|
||||
<h3 id="org23cf2cb"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org744ba8f" class="outline-3">
|
||||
<h3 id="org744ba8f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org4c52c39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c24300" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffd0355" class="outline-3">
|
||||
<h3 id="orgffd0355"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org6bad2d3" class="outline-3">
|
||||
<h3 id="org6bad2d3"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org7f47d32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged26142" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32f7f9a" class="outline-2">
|
||||
<h2 id="org32f7f9a"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org46ebaa3" class="outline-2">
|
||||
<h2 id="org46ebaa3"><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
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7aa987a" class="outline-3">
|
||||
<h3 id="org7aa987a"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7c03606" class="outline-3">
|
||||
<h3 id="org7c03606"><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>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgc29085a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53912bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga492de1" class="outline-3">
|
||||
<h3 id="orga492de1"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org6dcee19" class="outline-3">
|
||||
<h3 id="org6dcee19"><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 \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org9337801" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d67df8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6da808" class="outline-2">
|
||||
<h2 id="orgb6da808"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org830b2db" class="outline-2">
|
||||
<h2 id="org830b2db"><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-org762f86d" class="outline-3">
|
||||
<h3 id="org762f86d"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org3121c2b" class="outline-3">
|
||||
<h3 id="org3121c2b"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb498e11" class="outline-3">
|
||||
<h3 id="orgb498e11"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org2a32933" class="outline-3">
|
||||
<h3 id="org2a32933"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb3bb20a" class="outline-4">
|
||||
<h4 id="orgb3bb20a"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org16ddcbb" class="outline-4">
|
||||
<h4 id="org16ddcbb"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org8466363" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org77bcb79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74660ce" class="outline-4">
|
||||
<h4 id="org74660ce"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb474be9" class="outline-4">
|
||||
<h4 id="orgb474be9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgd4b58d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2787e9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org733fece" class="outline-4">
|
||||
<h4 id="org733fece"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org7a4dd55" class="outline-4">
|
||||
<h4 id="org7a4dd55"><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_value_doc</span> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf7c17" class="outline-3">
|
||||
<h3 id="org4cf7c17"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgd4c6cc8" class="outline-3">
|
||||
<h3 id="orgd4c6cc8"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-org84d4944" class="outline-4">
|
||||
<h4 id="org84d4944"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org9655625" class="outline-4">
|
||||
<h4 id="org9655625"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orga7a31f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e34348" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93f2a19" class="outline-4">
|
||||
<h4 id="org93f2a19"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org8742de1" class="outline-4">
|
||||
<h4 id="org8742de1"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgfab1e2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce3205e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5f554ba" class="outline-4">
|
||||
<h4 id="org5f554ba"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgc7c8414" class="outline-4">
|
||||
<h4 id="orgc7c8414"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<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> (
|
||||
@ -4364,7 +4364,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org1e2bf79">-</a></li>
|
||||
<li><a href="#org85236b8">1. Data types</a>
|
||||
<li><a href="#org2779cac">-</a></li>
|
||||
<li><a href="#orgddbcf5b">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org4db0e0f">1.1. Vector</a></li>
|
||||
<li><a href="#org049605c">1.2. Matrix</a></li>
|
||||
<li><a href="#orge8b9997">1.3. Tensor</a></li>
|
||||
<li><a href="#org87a0f07">1.4. Reshaping</a>
|
||||
<li><a href="#orgff78399">1.1. Vector</a></li>
|
||||
<li><a href="#orgaf5658c">1.2. Matrix</a></li>
|
||||
<li><a href="#orga89b185">1.3. Tensor</a></li>
|
||||
<li><a href="#org672681f">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org7879e41">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1ac259f">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org90a410e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5810df0">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgd17d1d2">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org9754988">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgca137ff">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgfffa15e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org106444d">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org98e021e">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org1dd0a3d">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orga51540f">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8ac64f9">1.5. Access macros</a></li>
|
||||
<li><a href="#org767586f">1.6. Set all elements</a>
|
||||
<li><a href="#orgbc7fd93">1.5. Access macros</a></li>
|
||||
<li><a href="#orgb15af5b">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org492bb1a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgf05ebc4">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org40ae9e4">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgd917353">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6c76040">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgd4b7cc9">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org030ee1a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgcd679fa">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org7327dc1">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org298f70f">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6bdb8b6">2. Matrix operations</a>
|
||||
<li><a href="#orgd3cfe85">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org2cc45bd">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb3cb935">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgd52d2fa">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org21f5640">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org905977d">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org1e972ad">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org23c68c3">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orge8e66fe">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4240a73">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orge5dee8a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org63948f3">2.5.1. C interface</a></li>
|
||||
<li><a href="#orge9d92b5">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org346f87a">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org5c44db1">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e219ac">3. Utilities</a></li>
|
||||
<li><a href="#org5705895">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e2bf79" class="outline-2">
|
||||
<h2 id="org1e2bf79">-</h2>
|
||||
<div class="outline-text-2" id="text-org1e2bf79">
|
||||
<div id="outline-container-org2779cac" class="outline-2">
|
||||
<h2 id="org2779cac">-</h2>
|
||||
<div class="outline-text-2" id="text-org2779cac">
|
||||
<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-org85236b8" class="outline-2">
|
||||
<h2 id="org85236b8"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgddbcf5b" class="outline-2">
|
||||
<h2 id="orgddbcf5b"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4db0e0f" class="outline-3">
|
||||
<h3 id="org4db0e0f"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgff78399" class="outline-3">
|
||||
<h3 id="orgff78399"><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-org049605c" class="outline-3">
|
||||
<h3 id="org049605c"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgaf5658c" class="outline-3">
|
||||
<h3 id="orgaf5658c"><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-orge8b9997" class="outline-3">
|
||||
<h3 id="orge8b9997"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orga89b185" class="outline-3">
|
||||
<h3 id="orga89b185"><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-org87a0f07" class="outline-3">
|
||||
<h3 id="org87a0f07"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org672681f" class="outline-3">
|
||||
<h3 id="org672681f"><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-org7879e41" class="outline-4">
|
||||
<h4 id="org7879e41"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgca137ff" class="outline-4">
|
||||
<h4 id="orgca137ff"><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-org1ac259f" class="outline-4">
|
||||
<h4 id="org1ac259f"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orgfffa15e" class="outline-4">
|
||||
<h4 id="orgfffa15e"><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-org90a410e" class="outline-4">
|
||||
<h4 id="org90a410e"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org106444d" class="outline-4">
|
||||
<h4 id="org106444d"><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-org5810df0" class="outline-4">
|
||||
<h4 id="org5810df0"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org98e021e" class="outline-4">
|
||||
<h4 id="org98e021e"><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-orgd17d1d2" class="outline-4">
|
||||
<h4 id="orgd17d1d2"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org1dd0a3d" class="outline-4">
|
||||
<h4 id="org1dd0a3d"><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-org9754988" class="outline-4">
|
||||
<h4 id="org9754988"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orga51540f" class="outline-4">
|
||||
<h4 id="orga51540f"><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-org8ac64f9" class="outline-3">
|
||||
<h3 id="org8ac64f9"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgbc7fd93" class="outline-3">
|
||||
<h3 id="orgbc7fd93"><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-org767586f" class="outline-3">
|
||||
<h3 id="org767586f"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgb15af5b" class="outline-3">
|
||||
<h3 id="orgb15af5b"><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-org492bb1a" class="outline-4">
|
||||
<h4 id="org492bb1a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgd917353" class="outline-4">
|
||||
<h4 id="orgd917353"><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-orgf05ebc4" class="outline-4">
|
||||
<h4 id="orgf05ebc4"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org6c76040" class="outline-4">
|
||||
<h4 id="org6c76040"><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-org40ae9e4" class="outline-4">
|
||||
<h4 id="org40ae9e4"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgd4b7cc9" class="outline-4">
|
||||
<h4 id="orgd4b7cc9"><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-org030ee1a" class="outline-3">
|
||||
<h3 id="org030ee1a"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org7327dc1" class="outline-3">
|
||||
<h3 id="org7327dc1"><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-orgcd679fa" class="outline-3">
|
||||
<h3 id="orgcd679fa"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org298f70f" class="outline-3">
|
||||
<h3 id="org298f70f"><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-org6bdb8b6" class="outline-2">
|
||||
<h2 id="org6bdb8b6"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgd3cfe85" class="outline-2">
|
||||
<h2 id="orgd3cfe85"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2cc45bd" class="outline-3">
|
||||
<h3 id="org2cc45bd"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org1e972ad" class="outline-3">
|
||||
<h3 id="org1e972ad"><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="org30cbf34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41ef27f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3cb935" class="outline-3">
|
||||
<h3 id="orgb3cb935"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org23c68c3" class="outline-3">
|
||||
<h3 id="org23c68c3"><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="orgb219bef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4698c44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd52d2fa" class="outline-3">
|
||||
<h3 id="orgd52d2fa"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orge8e66fe" class="outline-3">
|
||||
<h3 id="orge8e66fe"><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="orga8634aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga8179c7" 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-org21f5640" class="outline-3">
|
||||
<h3 id="org21f5640"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org4240a73" class="outline-3">
|
||||
<h3 id="org4240a73"><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="org355bd6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5cc61c" 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-org905977d" class="outline-3">
|
||||
<h3 id="org905977d"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orge5dee8a" class="outline-3">
|
||||
<h3 id="orge5dee8a"><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="orge935edb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga3c24a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63948f3" class="outline-4">
|
||||
<h4 id="org63948f3"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orge9d92b5" class="outline-4">
|
||||
<h4 id="orge9d92b5"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org346f87a" class="outline-3">
|
||||
<h3 id="org346f87a"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org5c44db1" class="outline-3">
|
||||
<h3 id="org5c44db1"><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-org9e219ac" class="outline-2">
|
||||
<h2 id="org9e219ac"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org5705895" class="outline-2">
|
||||
<h2 id="org5705895"><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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org13b8d02">1. Context handling</a>
|
||||
<li><a href="#org9ce81c7">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org6df95af">1.1. Data structure</a></li>
|
||||
<li><a href="#org20b3d74">1.2. Creation</a></li>
|
||||
<li><a href="#org26589ed">1.3. Locking</a></li>
|
||||
<li><a href="#orgc4f96a8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org6cc1ca7">1.5. Destroy</a></li>
|
||||
<li><a href="#org8941f77">1.1. Data structure</a></li>
|
||||
<li><a href="#org760eb09">1.2. Creation</a></li>
|
||||
<li><a href="#org24d70d4">1.3. Locking</a></li>
|
||||
<li><a href="#org45a778f">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org49c9ba4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13b8d02" class="outline-2">
|
||||
<h2 id="org13b8d02"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9ce81c7" class="outline-2">
|
||||
<h2 id="org9ce81c7"><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="org3d5d208"><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="org80a23ff"><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-org6df95af" class="outline-3">
|
||||
<h3 id="org6df95af"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8941f77" class="outline-3">
|
||||
<h3 id="org8941f77"><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="#org20b3d74"><code>qmckl_context_create</code></a> <a href="#org6cc1ca7"><code>qmckl_context_destroy</code></a> and <a href="#orgc4f96a8"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org760eb09"><code>qmckl_context_create</code></a> <a href="#org49c9ba4"><code>qmckl_context_destroy</code></a> and <a href="#org45a778f"><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-org20b3d74" class="outline-3">
|
||||
<h3 id="org20b3d74"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org760eb09" class="outline-3">
|
||||
<h3 id="org760eb09"><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-org26589ed" class="outline-3">
|
||||
<h3 id="org26589ed"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org24d70d4" class="outline-3">
|
||||
<h3 id="org24d70d4"><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-orgc4f96a8" class="outline-3">
|
||||
<h3 id="orgc4f96a8"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org45a778f" class="outline-3">
|
||||
<h3 id="org45a778f"><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-org6cc1ca7" class="outline-3">
|
||||
<h3 id="org6cc1ca7"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org49c9ba4" class="outline-3">
|
||||
<h3 id="org49c9ba4"><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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org501c566">1. Context</a>
|
||||
<li><a href="#orgd22e100">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbb1651">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd104e96">1.2. Access functions</a></li>
|
||||
<li><a href="#orge2ea987">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org72bd0ed">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1dc4d63">1.5. Test</a></li>
|
||||
<li><a href="#orgdf3c36d">1.1. Data structure</a></li>
|
||||
<li><a href="#org5529940">1.2. Access functions</a></li>
|
||||
<li><a href="#org43670dd">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgab23064">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf65feab">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org523351c">2. Computation</a>
|
||||
<li><a href="#org34c5d25">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3f6e098">2.1. Determinant matrix</a>
|
||||
<li><a href="#orge2aaab3">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org351d8b3">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb98adbb">2.1.2. Provide</a></li>
|
||||
<li><a href="#org50b62aa">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org1820cd5">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgc71e623">2.1.5. Test</a></li>
|
||||
<li><a href="#org5f07274">2.1.1. Get</a></li>
|
||||
<li><a href="#org579bbe7">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgdc74669">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgdd812b2">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5d7d7ec">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org28ce935">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org30dc84a">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4c6580">2.2.1. Get</a></li>
|
||||
<li><a href="#org98a316d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7cd4237">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org74766b7">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org307d4e2">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb928509">2.2.2. Provide</a></li>
|
||||
<li><a href="#org97bc20d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org8d52ec9">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-org501c566" class="outline-2">
|
||||
<h2 id="org501c566"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd22e100" class="outline-2">
|
||||
<h2 id="orgd22e100"><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-orgbbb1651" class="outline-3">
|
||||
<h3 id="orgbbb1651"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdf3c36d" class="outline-3">
|
||||
<h3 id="orgdf3c36d"><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-orgd104e96" class="outline-3">
|
||||
<h3 id="orgd104e96"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5529940" class="outline-3">
|
||||
<h3 id="org5529940"><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-orge2ea987" class="outline-3">
|
||||
<h3 id="orge2ea987"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org43670dd" class="outline-3">
|
||||
<h3 id="org43670dd"><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-org72bd0ed" class="outline-3">
|
||||
<h3 id="org72bd0ed"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgab23064" class="outline-3">
|
||||
<h3 id="orgab23064"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1dc4d63" class="outline-3">
|
||||
<h3 id="org1dc4d63"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgf65feab" class="outline-3">
|
||||
<h3 id="orgf65feab"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org523351c" class="outline-2">
|
||||
<h2 id="org523351c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org34c5d25" class="outline-2">
|
||||
<h2 id="org34c5d25"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3f6e098" class="outline-3">
|
||||
<h3 id="org3f6e098"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orge2aaab3" class="outline-3">
|
||||
<h3 id="orge2aaab3"><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-org351d8b3" class="outline-4">
|
||||
<h4 id="org351d8b3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5f07274" class="outline-4">
|
||||
<h4 id="org5f07274"><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-orgb98adbb" class="outline-4">
|
||||
<h4 id="orgb98adbb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org579bbe7" class="outline-4">
|
||||
<h4 id="org579bbe7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50b62aa" class="outline-4">
|
||||
<h4 id="org50b62aa"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgdc74669" class="outline-4">
|
||||
<h4 id="orgdc74669"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8c60d9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3404474" 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-org1820cd5" class="outline-4">
|
||||
<h4 id="org1820cd5"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgdd812b2" class="outline-4">
|
||||
<h4 id="orgdd812b2"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org5bd207a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0490137" 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-orgc71e623" class="outline-4">
|
||||
<h4 id="orgc71e623"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org5d7d7ec" class="outline-4">
|
||||
<h4 id="org5d7d7ec"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28ce935" class="outline-3">
|
||||
<h3 id="org28ce935"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org30dc84a" class="outline-3">
|
||||
<h3 id="org30dc84a"><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-orgb4c6580" class="outline-4">
|
||||
<h4 id="orgb4c6580"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org307d4e2" class="outline-4">
|
||||
<h4 id="org307d4e2"><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-org98a316d" class="outline-4">
|
||||
<h4 id="org98a316d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb928509" class="outline-4">
|
||||
<h4 id="orgb928509"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cd4237" class="outline-4">
|
||||
<h4 id="org7cd4237"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org97bc20d" class="outline-4">
|
||||
<h4 id="org97bc20d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org78c5f3e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7997938" 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-org74766b7" class="outline-4">
|
||||
<h4 id="org74766b7"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org8d52ec9" class="outline-4">
|
||||
<h4 id="org8d52ec9"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org2ba688e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org150c2e3" 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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org33780e9">1. Squared distance</a>
|
||||
<li><a href="#orga6e8386">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga4d8d24">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd676626">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org812abaa">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgca8b272">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org281d293">2. Distance</a>
|
||||
<li><a href="#org91d07fd">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3aea0d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org33871fc">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb5d374a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdffee83">2.1.2. C header</a></li>
|
||||
<li><a href="#org1b3be09">2.1.3. Source</a></li>
|
||||
<li><a href="#org9c436a1">2.1.4. Performance</a></li>
|
||||
<li><a href="#org999adac">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org8ea69f1">2.1.2. C header</a></li>
|
||||
<li><a href="#org4429c0e">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd76d85c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6300c98">3. Rescaled Distance</a>
|
||||
<li><a href="#org23fb54b">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0ae396d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org0295cb8">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc6ab21b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga4d1a58">3.1.2. C header</a></li>
|
||||
<li><a href="#orgd40cb63">3.1.3. Source</a></li>
|
||||
<li><a href="#orgf9b6029">3.1.4. Performance</a></li>
|
||||
<li><a href="#org0c5bf30">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4ef45d9">3.1.2. C header</a></li>
|
||||
<li><a href="#orga8f0a77">3.1.3. Source</a></li>
|
||||
<li><a href="#orgff11ec7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53a14ba">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org1a8d034">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org550cb13">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgfb09354">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33780e9" class="outline-2">
|
||||
<h2 id="org33780e9"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orga6e8386" class="outline-2">
|
||||
<h2 id="orga6e8386"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga4d8d24" class="outline-3">
|
||||
<h3 id="orga4d8d24"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd676626" class="outline-3">
|
||||
<h3 id="orgd676626"><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="org6e1f36c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org90841e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org812abaa" class="outline-4">
|
||||
<h4 id="org812abaa"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgca8b272" class="outline-4">
|
||||
<h4 id="orgca8b272"><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
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org281d293" class="outline-2">
|
||||
<h2 id="org281d293"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org91d07fd" class="outline-2">
|
||||
<h2 id="org91d07fd"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc3aea0d" class="outline-3">
|
||||
<h3 id="orgc3aea0d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org33871fc" class="outline-3">
|
||||
<h3 id="org33871fc"><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
|
||||
@ -712,7 +712,7 @@ 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="orgba54003" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org12f6c22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5d374a" class="outline-4">
|
||||
<h4 id="orgb5d374a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org999adac" class="outline-4">
|
||||
<h4 id="org999adac"><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>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdffee83" class="outline-4">
|
||||
<h4 id="orgdffee83"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8ea69f1" class="outline-4">
|
||||
<h4 id="org8ea69f1"><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> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b3be09" class="outline-4">
|
||||
<h4 id="org1b3be09"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4429c0e" class="outline-4">
|
||||
<h4 id="org4429c0e"><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>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c436a1" class="outline-4">
|
||||
<h4 id="org9c436a1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd76d85c" class="outline-4">
|
||||
<h4 id="orgd76d85c"><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.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6300c98" class="outline-2">
|
||||
<h2 id="org6300c98"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org23fb54b" class="outline-2">
|
||||
<h2 id="org23fb54b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0ae396d" class="outline-3">
|
||||
<h3 id="org0ae396d"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org0295cb8" class="outline-3">
|
||||
<h3 id="org0295cb8"><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
|
||||
@ -1038,7 +1038,7 @@ 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="org6a7e00a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org667f3cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6ab21b" class="outline-4">
|
||||
<h4 id="orgc6ab21b"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0c5bf30" class="outline-4">
|
||||
<h4 id="org0c5bf30"><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>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4d1a58" class="outline-4">
|
||||
<h4 id="orga4d1a58"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4ef45d9" class="outline-4">
|
||||
<h4 id="org4ef45d9"><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> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd40cb63" class="outline-4">
|
||||
<h4 id="orgd40cb63"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga8f0a77" class="outline-4">
|
||||
<h4 id="orga8f0a77"><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>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9b6029" class="outline-4">
|
||||
<h4 id="orgf9b6029"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgff11ec7" class="outline-4">
|
||||
<h4 id="orgff11ec7"><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.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org53a14ba" class="outline-2">
|
||||
<h2 id="org53a14ba"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org1a8d034" class="outline-2">
|
||||
<h2 id="org1a8d034"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org550cb13" class="outline-3">
|
||||
<h3 id="org550cb13"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgfb09354" class="outline-3">
|
||||
<h3 id="orgfb09354"><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
|
||||
@ -1411,7 +1411,7 @@ 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="orgaa0f7f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6351bed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ 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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:56 -->
|
||||
<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="#org82a387f">1. Context</a>
|
||||
<li><a href="#org782cd6d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2fe3989">1.1. Data structure</a></li>
|
||||
<li><a href="#orge472da9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgf51133c">1.3. Access functions</a>
|
||||
<li><a href="#org1fbd81b">1.1. Data structure</a></li>
|
||||
<li><a href="#org878cddf">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5f54f2d">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8ebb780">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org8cda87e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2644956">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orge5272b5">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb2bf7e0">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgddeb958">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12a558e">1.4. Test</a></li>
|
||||
<li><a href="#org9d04361">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b9a7aa">2. Computation</a>
|
||||
<li><a href="#org9718cca">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbafbbd6">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgba2c632">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2dcb1fc">2.1.1. Get</a></li>
|
||||
<li><a href="#orga40c0f0">2.1.2. Compute</a></li>
|
||||
<li><a href="#org56f77c7">2.1.3. Test</a></li>
|
||||
<li><a href="#orgcb49758">2.1.1. Get</a></li>
|
||||
<li><a href="#org0100151">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge9455c3">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9146d1d">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgccf7e0f">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge1c30b4">2.2.1. Get</a></li>
|
||||
<li><a href="#org92dded9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org66c2f9f">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb358b32">2.2.1. Get</a></li>
|
||||
<li><a href="#orga2e1ccf">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7e685f1">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org991d14b">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org23dd8ce">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8745112">2.3.1. Get</a></li>
|
||||
<li><a href="#org57bded5">2.3.2. Compute</a></li>
|
||||
<li><a href="#org679f53d">2.3.3. Test</a></li>
|
||||
<li><a href="#org1e44086">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd816b91">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7776130">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce98176">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orga400f4c">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4677062">2.4.1. Get</a></li>
|
||||
<li><a href="#org550ffff">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgdac0856">2.4.3. Test</a></li>
|
||||
<li><a href="#org0538dcb">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd59f992">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4974467">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d68530">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org1f3e5fb">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82a387f" class="outline-2">
|
||||
<h2 id="org82a387f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org782cd6d" class="outline-2">
|
||||
<h2 id="org782cd6d"><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-org2fe3989" class="outline-3">
|
||||
<h3 id="org2fe3989"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1fbd81b" class="outline-3">
|
||||
<h3 id="org1fbd81b"><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-orge472da9" class="outline-3">
|
||||
<h3 id="orge472da9"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org878cddf" class="outline-3">
|
||||
<h3 id="org878cddf"><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-orgf51133c" class="outline-3">
|
||||
<h3 id="orgf51133c"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org5f54f2d" class="outline-3">
|
||||
<h3 id="org5f54f2d"><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-org8ebb780" class="outline-4">
|
||||
<h4 id="org8ebb780"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orge5272b5" class="outline-4">
|
||||
<h4 id="orge5272b5"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cda87e" class="outline-4">
|
||||
<h4 id="org8cda87e"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgb2bf7e0" class="outline-4">
|
||||
<h4 id="orgb2bf7e0"><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-org2644956" class="outline-4">
|
||||
<h4 id="org2644956"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgddeb958" class="outline-4">
|
||||
<h4 id="orgddeb958"><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-org12a558e" class="outline-3">
|
||||
<h3 id="org12a558e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9d04361" class="outline-3">
|
||||
<h3 id="org9d04361"><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-org9b9a7aa" class="outline-2">
|
||||
<h2 id="org9b9a7aa"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9718cca" class="outline-2">
|
||||
<h2 id="org9718cca"><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-orgbafbbd6" class="outline-3">
|
||||
<h3 id="orgbafbbd6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgba2c632" class="outline-3">
|
||||
<h3 id="orgba2c632"><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-org2dcb1fc" class="outline-4">
|
||||
<h4 id="org2dcb1fc"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgcb49758" class="outline-4">
|
||||
<h4 id="orgcb49758"><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>
|
||||
@ -887,10 +887,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga40c0f0" class="outline-4">
|
||||
<h4 id="orga40c0f0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0100151" class="outline-4">
|
||||
<h4 id="org0100151"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7bd338f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11090be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -995,8 +995,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56f77c7" class="outline-4">
|
||||
<h4 id="org56f77c7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge9455c3" class="outline-4">
|
||||
<h4 id="orge9455c3"><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>));
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num *
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9146d1d" class="outline-3">
|
||||
<h3 id="org9146d1d"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgccf7e0f" class="outline-3">
|
||||
<h3 id="orgccf7e0f"><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
|
||||
@ -1049,8 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1c30b4" class="outline-4">
|
||||
<h4 id="orge1c30b4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb358b32" class="outline-4">
|
||||
<h4 id="orgb358b32"><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>);
|
||||
@ -1059,10 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92dded9" class="outline-4">
|
||||
<h4 id="org92dded9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orga2e1ccf" class="outline-4">
|
||||
<h4 id="orga2e1ccf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3165764" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc76b1e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66c2f9f" class="outline-4">
|
||||
<h4 id="org66c2f9f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7e685f1" class="outline-4">
|
||||
<h4 id="org7e685f1"><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];
|
||||
@ -1191,12 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org991d14b" class="outline-3">
|
||||
<h3 id="org991d14b"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org23dd8ce" class="outline-3">
|
||||
<h3 id="org23dd8ce"><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-org8745112" class="outline-4">
|
||||
<h4 id="org8745112"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1e44086" class="outline-4">
|
||||
<h4 id="org1e44086"><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>);
|
||||
@ -1205,10 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57bded5" class="outline-4">
|
||||
<h4 id="org57bded5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd816b91" class="outline-4">
|
||||
<h4 id="orgd816b91"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgd1dc5ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68c2276" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org679f53d" class="outline-4">
|
||||
<h4 id="org679f53d"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org7776130" class="outline-4">
|
||||
<h4 id="org7776130"><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">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce98176" class="outline-3">
|
||||
<h3 id="orgce98176"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orga400f4c" class="outline-3">
|
||||
<h3 id="orga400f4c"><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
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4677062" class="outline-4">
|
||||
<h4 id="org4677062"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org0538dcb" class="outline-4">
|
||||
<h4 id="org0538dcb"><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>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org550ffff" class="outline-4">
|
||||
<h4 id="org550ffff"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd59f992" class="outline-4">
|
||||
<h4 id="orgd59f992"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1429a07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a5bb53" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdac0856" class="outline-4">
|
||||
<h4 id="orgdac0856"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org4974467" class="outline-4">
|
||||
<h4 id="org4974467"><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];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d68530" class="outline-3">
|
||||
<h3 id="org8d68530"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org1f3e5fb" class="outline-3">
|
||||
<h3 id="org1f3e5fb"><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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:56</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:56 -->
|
||||
<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="#org53bfea8">-</a></li>
|
||||
<li><a href="#org8ed3283">1. Decoding errors</a></li>
|
||||
<li><a href="#org1e201a2">2. Data structure in context</a></li>
|
||||
<li><a href="#org9031446">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2414bec">4. Get the error</a></li>
|
||||
<li><a href="#org7161568">5. Failing</a></li>
|
||||
<li><a href="#org8f66a87">6. Last error</a>
|
||||
<li><a href="#org4881cef">-</a></li>
|
||||
<li><a href="#org0fdd81d">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc21a20b">2. Data structure in context</a></li>
|
||||
<li><a href="#org6fd8b79">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga7ed8fb">4. Get the error</a></li>
|
||||
<li><a href="#orgf01558c">5. Failing</a></li>
|
||||
<li><a href="#orgc9ae5d3">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org841e386">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2954112">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc39c439">7. Helper functions for debugging</a>
|
||||
<li><a href="#org819173b">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcee250">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org5daf0a9">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53bfea8" class="outline-2">
|
||||
<h2 id="org53bfea8">-</h2>
|
||||
<div class="outline-text-2" id="text-org53bfea8">
|
||||
<div id="outline-container-org4881cef" class="outline-2">
|
||||
<h2 id="org4881cef">-</h2>
|
||||
<div class="outline-text-2" id="text-org4881cef">
|
||||
<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="orgf9ceabd"><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="orgbc006f1"><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="org4e41c0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb681935" 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-org8ed3283" class="outline-2">
|
||||
<h2 id="org8ed3283"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org0fdd81d" class="outline-2">
|
||||
<h2 id="org0fdd81d"><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-org1e201a2" class="outline-2">
|
||||
<h2 id="org1e201a2"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgc21a20b" class="outline-2">
|
||||
<h2 id="orgc21a20b"><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-org9031446" class="outline-2">
|
||||
<h2 id="org9031446"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org6fd8b79" class="outline-2">
|
||||
<h2 id="org6fd8b79"><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-org2414bec" class="outline-2">
|
||||
<h2 id="org2414bec"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orga7ed8fb" class="outline-2">
|
||||
<h2 id="orga7ed8fb"><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-org7161568" class="outline-2">
|
||||
<h2 id="org7161568"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgf01558c" class="outline-2">
|
||||
<h2 id="orgf01558c"><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-org8f66a87" class="outline-2">
|
||||
<h2 id="org8f66a87"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgc9ae5d3" class="outline-2">
|
||||
<h2 id="orgc9ae5d3"><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-org841e386" class="outline-3">
|
||||
<h3 id="org841e386"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2954112" class="outline-3">
|
||||
<h3 id="org2954112"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc39c439" class="outline-2">
|
||||
<h2 id="orgc39c439"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org819173b" class="outline-2">
|
||||
<h2 id="org819173b"><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-orgbcee250" class="outline-3">
|
||||
<h3 id="orgbcee250"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org5daf0a9" class="outline-3">
|
||||
<h3 id="org5daf0a9"><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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:56</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org4990eb4">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org35fe4e1">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3710b4">1.1. Python</a></li>
|
||||
<li><a href="#orgc7d4d2d">1.2. C</a></li>
|
||||
<li><a href="#org705b8ea">1.3. Fortran</a></li>
|
||||
<li><a href="#org38b6bb7">1.1. Python</a></li>
|
||||
<li><a href="#orgf783085">1.2. C</a></li>
|
||||
<li><a href="#org2590f83">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f43e71">2. Fortran</a>
|
||||
<li><a href="#orge45e1a5">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org8493e17">2.1. Checking errors</a></li>
|
||||
<li><a href="#org6622512">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org26b03e8">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgc855a59">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4990eb4" class="outline-2">
|
||||
<h2 id="org4990eb4"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org35fe4e1" class="outline-2">
|
||||
<h2 id="org35fe4e1"><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-orgc3710b4" class="outline-3">
|
||||
<h3 id="orgc3710b4"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org38b6bb7" class="outline-3">
|
||||
<h3 id="org38b6bb7"><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-orgc7d4d2d" class="outline-3">
|
||||
<h3 id="orgc7d4d2d"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgf783085" class="outline-3">
|
||||
<h3 id="orgf783085"><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-org705b8ea" class="outline-3">
|
||||
<h3 id="org705b8ea"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org2590f83" class="outline-3">
|
||||
<h3 id="org2590f83"><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-org7f43e71" class="outline-2">
|
||||
<h2 id="org7f43e71"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orge45e1a5" class="outline-2">
|
||||
<h2 id="orge45e1a5"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8493e17" class="outline-3">
|
||||
<h3 id="org8493e17"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org26b03e8" class="outline-3">
|
||||
<h3 id="org26b03e8"><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="org05ad0cf"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org8868ed4"><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-org6622512" class="outline-3">
|
||||
<h3 id="org6622512"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgc855a59" class="outline-3">
|
||||
<h3 id="orgc855a59"><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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org7f8cd73">1. Context</a>
|
||||
<li><a href="#org1c15bab">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2557b33">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc3847fb">1.2. Access functions</a></li>
|
||||
<li><a href="#org9c21446">1.1. Data structure</a></li>
|
||||
<li><a href="#org246f830">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c0916e">2. Computation</a>
|
||||
<li><a href="#org8c99c89">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3f012db">2.1. Kinetic energy</a>
|
||||
<li><a href="#org7341202">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8e80886">2.1.1. Get</a></li>
|
||||
<li><a href="#org5e8aa44">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfdd5e39">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc3eda84">2.1.4. Test</a></li>
|
||||
<li><a href="#org88d6e5b">2.1.1. Get</a></li>
|
||||
<li><a href="#org404096b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1328226">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org5b9c871">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2a8ae0">2.2. Potential energy</a>
|
||||
<li><a href="#org3c617db">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9297a6">2.2.1. Get</a></li>
|
||||
<li><a href="#org4ba1380">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9c6e862">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org2635e71">2.2.4. Test</a></li>
|
||||
<li><a href="#orgb2d5a69">2.2.1. Get</a></li>
|
||||
<li><a href="#org28fc753">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2f2f1fd">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge870c0f">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba3546d">2.3. Local energy</a>
|
||||
<li><a href="#orgfb84a7c">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge6b83a9">2.3.1. Get</a></li>
|
||||
<li><a href="#org342d09c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4ea37b8">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgb770796">2.3.4. Test</a></li>
|
||||
<li><a href="#org17388dd">2.3.1. Get</a></li>
|
||||
<li><a href="#org6b7b922">2.3.2. Provide</a></li>
|
||||
<li><a href="#org3a4bdbb">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgb5f0846">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b5b632">2.4. Drift vector</a>
|
||||
<li><a href="#org623e10e">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org50c6ff4">2.4.1. Get</a></li>
|
||||
<li><a href="#orgff2901e">2.4.2. Provide</a></li>
|
||||
<li><a href="#org3e625c1">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org4b45a62">2.4.4. Test</a></li>
|
||||
<li><a href="#org44463c4">2.4.1. Get</a></li>
|
||||
<li><a href="#org89269a3">2.4.2. Provide</a></li>
|
||||
<li><a href="#org7884c8d">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org36a5fe2">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-org7f8cd73" class="outline-2">
|
||||
<h2 id="org7f8cd73"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1c15bab" class="outline-2">
|
||||
<h2 id="org1c15bab"><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-org2557b33" class="outline-3">
|
||||
<h3 id="org2557b33"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9c21446" class="outline-3">
|
||||
<h3 id="org9c21446"><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-orgc3847fb" class="outline-3">
|
||||
<h3 id="orgc3847fb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org246f830" class="outline-3">
|
||||
<h3 id="org246f830"><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-org8c0916e" class="outline-2">
|
||||
<h2 id="org8c0916e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8c99c89" class="outline-2">
|
||||
<h2 id="org8c99c89"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3f012db" class="outline-3">
|
||||
<h3 id="org3f012db"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org7341202" class="outline-3">
|
||||
<h3 id="org7341202"><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-org8e80886" class="outline-4">
|
||||
<h4 id="org8e80886"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org88d6e5b" class="outline-4">
|
||||
<h4 id="org88d6e5b"><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-org5e8aa44" class="outline-4">
|
||||
<h4 id="org5e8aa44"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org404096b" class="outline-4">
|
||||
<h4 id="org404096b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdd5e39" class="outline-4">
|
||||
<h4 id="orgfdd5e39"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org1328226" class="outline-4">
|
||||
<h4 id="org1328226"><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="orgb686c92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb550adb" 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-orgc3eda84" class="outline-4">
|
||||
<h4 id="orgc3eda84"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org5b9c871" class="outline-4">
|
||||
<h4 id="org5b9c871"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd2a8ae0" class="outline-3">
|
||||
<h3 id="orgd2a8ae0"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org3c617db" class="outline-3">
|
||||
<h3 id="org3c617db"><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-orgc9297a6" class="outline-4">
|
||||
<h4 id="orgc9297a6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb2d5a69" class="outline-4">
|
||||
<h4 id="orgb2d5a69"><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-org4ba1380" class="outline-4">
|
||||
<h4 id="org4ba1380"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org28fc753" class="outline-4">
|
||||
<h4 id="org28fc753"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c6e862" class="outline-4">
|
||||
<h4 id="org9c6e862"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org2f2f1fd" class="outline-4">
|
||||
<h4 id="org2f2f1fd"><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="org19cd3a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb4370a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2635e71" class="outline-4">
|
||||
<h4 id="org2635e71"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orge870c0f" class="outline-4">
|
||||
<h4 id="orge870c0f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgba3546d" class="outline-3">
|
||||
<h3 id="orgba3546d"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgfb84a7c" class="outline-3">
|
||||
<h3 id="orgfb84a7c"><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-orge6b83a9" class="outline-4">
|
||||
<h4 id="orge6b83a9"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org17388dd" class="outline-4">
|
||||
<h4 id="org17388dd"><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-org342d09c" class="outline-4">
|
||||
<h4 id="org342d09c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org6b7b922" class="outline-4">
|
||||
<h4 id="org6b7b922"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ea37b8" class="outline-4">
|
||||
<h4 id="org4ea37b8"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org3a4bdbb" class="outline-4">
|
||||
<h4 id="org3a4bdbb"><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="orge5ae7a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f4eb03" 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-orgb770796" class="outline-4">
|
||||
<h4 id="orgb770796"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgb5f0846" class="outline-4">
|
||||
<h4 id="orgb5f0846"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4b5b632" class="outline-3">
|
||||
<h3 id="org4b5b632"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org623e10e" class="outline-3">
|
||||
<h3 id="org623e10e"><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-org50c6ff4" class="outline-4">
|
||||
<h4 id="org50c6ff4"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org44463c4" class="outline-4">
|
||||
<h4 id="org44463c4"><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-orgff2901e" class="outline-4">
|
||||
<h4 id="orgff2901e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org89269a3" class="outline-4">
|
||||
<h4 id="org89269a3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e625c1" class="outline-4">
|
||||
<h4 id="org3e625c1"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org7884c8d" class="outline-4">
|
||||
<h4 id="org7884c8d"><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="org156aad4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5eb35ed" 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-org4b45a62" class="outline-4">
|
||||
<h4 id="org4b45a62"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org36a5fe2" class="outline-4">
|
||||
<h4 id="org36a5fe2"><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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#orgcf7f5b5">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org1f92551">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org778d491">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgab6dade">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org1f10dc4">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org8dd651c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1e65c29">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9793943">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf7f5b5" class="outline-2">
|
||||
<h2 id="orgcf7f5b5"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1f10dc4" class="outline-2">
|
||||
<h2 id="org1f10dc4"><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-org1f92551" class="outline-2">
|
||||
<h2 id="org1f92551"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org8dd651c" class="outline-2">
|
||||
<h2 id="org8dd651c"><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-org778d491" class="outline-2">
|
||||
<h2 id="org778d491"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1e65c29" class="outline-2">
|
||||
<h2 id="org1e65c29"><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-orgab6dade" class="outline-2">
|
||||
<h2 id="orgab6dade"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org9793943" class="outline-2">
|
||||
<h2 id="org9793943"><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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#orge306d85">1. Context</a>
|
||||
<li><a href="#orgada0c19">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge0874cd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbb6de1f">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org4f1a22a">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org48a8a37">1.4. Access functions</a>
|
||||
<li><a href="#orgb57c21e">1.1. Data structure</a></li>
|
||||
<li><a href="#org72bc76a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org6c63ee3">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgf1d3213">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc286a3b">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org4e7d3f2">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd929d0f">1.5. Update</a>
|
||||
<li><a href="#org54a2dd6">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org3e310e8">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org63926a6">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c19c71">2. Computation</a>
|
||||
<li><a href="#org65740dd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb2dcab">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org1388665">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgad443c3">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org7d1c3fb">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org14165fc">2.2.1. Get</a></li>
|
||||
<li><a href="#org1197d01">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2b9c93a">2.2.3. Compute</a></li>
|
||||
<li><a href="#org23364ab">2.2.4. HPC version</a>
|
||||
<li><a href="#org123c664">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd8c3fe7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgfec1be2">2.2.3. Compute</a></li>
|
||||
<li><a href="#org74c1687">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orge5b61e8">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org79f9efb">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org510990e">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orga098ec4">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef1c4d2">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org4677313">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgddae591">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc66bde0">2.3.2. Provide</a></li>
|
||||
<li><a href="#org560a661">2.3.3. Compute</a></li>
|
||||
<li><a href="#org7c22998">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdb8ca64">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9de4998">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge11f95e">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org8583fac">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org647f79a">2.4.1. Compute</a></li>
|
||||
<li><a href="#org5db72db">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org6b53521">2.4.1. Compute</a></li>
|
||||
<li><a href="#orga9ef709">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4f2a90">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org5596961">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org58e4815">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgd4d48f7">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgdc728f7">2.5.1. Compute</a></li>
|
||||
<li><a href="#org324b41f">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce6bb99">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgcc1db89">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org4823f2d">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgc26f7bf">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ccff5d">2.7. Test</a></li>
|
||||
<li><a href="#org1dd1bf0">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge306d85" class="outline-2">
|
||||
<h2 id="orge306d85"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgada0c19" class="outline-2">
|
||||
<h2 id="orgada0c19"><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-orge0874cd" class="outline-3">
|
||||
<h3 id="orge0874cd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb57c21e" class="outline-3">
|
||||
<h3 id="orgb57c21e"><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-orgbb6de1f" class="outline-3">
|
||||
<h3 id="orgbb6de1f"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org72bc76a" class="outline-3">
|
||||
<h3 id="org72bc76a"><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-org4f1a22a" class="outline-3">
|
||||
<h3 id="org4f1a22a"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org6c63ee3" class="outline-3">
|
||||
<h3 id="org6c63ee3"><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-org48a8a37" class="outline-3">
|
||||
<h3 id="org48a8a37"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgf1d3213" class="outline-3">
|
||||
<h3 id="orgf1d3213"><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-orgc286a3b" class="outline-4">
|
||||
<h4 id="orgc286a3b"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org4e7d3f2" class="outline-4">
|
||||
<h4 id="org4e7d3f2"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd929d0f" class="outline-3">
|
||||
<h3 id="orgd929d0f"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org54a2dd6" class="outline-3">
|
||||
<h3 id="org54a2dd6"><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-org3e310e8" class="outline-4">
|
||||
<h4 id="org3e310e8"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org63926a6" class="outline-4">
|
||||
<h4 id="org63926a6"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c19c71" class="outline-2">
|
||||
<h2 id="org6c19c71"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org65740dd" class="outline-2">
|
||||
<h2 id="org65740dd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdb2dcab" class="outline-3">
|
||||
<h3 id="orgdb2dcab"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgad443c3" class="outline-3">
|
||||
<h3 id="orgad443c3"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1388665" class="outline-3">
|
||||
<h3 id="org1388665"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org7d1c3fb" class="outline-3">
|
||||
<h3 id="org7d1c3fb"><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-org14165fc" class="outline-4">
|
||||
<h4 id="org14165fc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org123c664" class="outline-4">
|
||||
<h4 id="org123c664"><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-org1197d01" class="outline-4">
|
||||
<h4 id="org1197d01"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd8c3fe7" class="outline-4">
|
||||
<h4 id="orgd8c3fe7"><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-org2b9c93a" class="outline-4">
|
||||
<h4 id="org2b9c93a"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgfec1be2" class="outline-4">
|
||||
<h4 id="orgfec1be2"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org203b257" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41308cd" 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-org23364ab" class="outline-4">
|
||||
<h4 id="org23364ab"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org74c1687" class="outline-4">
|
||||
<h4 id="org74c1687"><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-orge5b61e8" class="outline-5">
|
||||
<h5 id="orge5b61e8"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org510990e" class="outline-5">
|
||||
<h5 id="org510990e"><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
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79f9efb" class="outline-5">
|
||||
<h5 id="org79f9efb"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orga098ec4" class="outline-5">
|
||||
<h5 id="orga098ec4"><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
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef1c4d2" class="outline-3">
|
||||
<h3 id="orgef1c4d2"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org4677313" class="outline-3">
|
||||
<h3 id="org4677313"><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-orgddae591" class="outline-4">
|
||||
<h4 id="orgddae591"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7c22998" class="outline-4">
|
||||
<h4 id="org7c22998"><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>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc66bde0" class="outline-4">
|
||||
<h4 id="orgc66bde0"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdb8ca64" class="outline-4">
|
||||
<h4 id="orgdb8ca64"><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>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org560a661" class="outline-4">
|
||||
<h4 id="org560a661"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org9de4998" class="outline-4">
|
||||
<h4 id="org9de4998"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org9a15243" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a95d78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge11f95e" class="outline-3">
|
||||
<h3 id="orge11f95e"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org8583fac" class="outline-3">
|
||||
<h3 id="org8583fac"><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-org647f79a" class="outline-4">
|
||||
<h4 id="org647f79a"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org6b53521" class="outline-4">
|
||||
<h4 id="org6b53521"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org9d3c923" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org106e9ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5db72db" class="outline-4">
|
||||
<h4 id="org5db72db"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga9ef709" class="outline-4">
|
||||
<h4 id="orga9ef709"><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
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4f2a90" class="outline-3">
|
||||
<h3 id="orgc4f2a90"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org5596961" class="outline-3">
|
||||
<h3 id="org5596961"><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-org58e4815" class="outline-4">
|
||||
<h4 id="org58e4815"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgdc728f7" class="outline-4">
|
||||
<h4 id="orgdc728f7"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org9b22213" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5b085e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4d48f7" class="outline-4">
|
||||
<h4 id="orgd4d48f7"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org324b41f" class="outline-4">
|
||||
<h4 id="org324b41f"><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
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce6bb99" class="outline-3">
|
||||
<h3 id="orgce6bb99"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgcc1db89" class="outline-3">
|
||||
<h3 id="orgcc1db89"><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
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4823f2d" class="outline-4">
|
||||
<h4 id="org4823f2d"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgc26f7bf" class="outline-4">
|
||||
<h4 id="orgc26f7bf"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ccff5d" class="outline-3">
|
||||
<h3 id="org3ccff5d"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org1dd1bf0" class="outline-3">
|
||||
<h3 id="org1dd1bf0"><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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org9600d79">1. Context</a>
|
||||
<li><a href="#org486caca">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org27b5227">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb096919">1.2. Access functions</a></li>
|
||||
<li><a href="#org99d958e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge1a0c5a">1.4. Test</a></li>
|
||||
<li><a href="#org0d45180">1.1. Data structure</a></li>
|
||||
<li><a href="#org9bfb4f5">1.2. Access functions</a></li>
|
||||
<li><a href="#orge6a12b6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfba7634">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf4be5df">2. Computation</a>
|
||||
<li><a href="#orgc6dff22">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3f4f01">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org3e34a1e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga0353a1">2.1.1. Get</a></li>
|
||||
<li><a href="#org94007fb">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgab9f6e0">2.1.3. Test</a></li>
|
||||
<li><a href="#org6694d0e">2.1.1. Get</a></li>
|
||||
<li><a href="#org548910b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2adec5b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3944ada">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org50e749d">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org71be06d">2.2.1. Get</a></li>
|
||||
<li><a href="#org2b69732">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcd91fed">2.2.3. Test</a></li>
|
||||
<li><a href="#org52c8bce">2.2.1. Get</a></li>
|
||||
<li><a href="#orge92f8f9">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc08139e">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-org9600d79" class="outline-2">
|
||||
<h2 id="org9600d79"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org486caca" class="outline-2">
|
||||
<h2 id="org486caca"><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-org27b5227" class="outline-3">
|
||||
<h3 id="org27b5227"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0d45180" class="outline-3">
|
||||
<h3 id="org0d45180"><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-orgb096919" class="outline-3">
|
||||
<h3 id="orgb096919"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9bfb4f5" class="outline-3">
|
||||
<h3 id="org9bfb4f5"><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-org99d958e" class="outline-3">
|
||||
<h3 id="org99d958e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge6a12b6" class="outline-3">
|
||||
<h3 id="orge6a12b6"><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-orge1a0c5a" class="outline-3">
|
||||
<h3 id="orge1a0c5a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgfba7634" class="outline-3">
|
||||
<h3 id="orgfba7634"><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-orgf4be5df" class="outline-2">
|
||||
<h2 id="orgf4be5df"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc6dff22" class="outline-2">
|
||||
<h2 id="orgc6dff22"><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-orgb3f4f01" class="outline-3">
|
||||
<h3 id="orgb3f4f01"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org3e34a1e" class="outline-3">
|
||||
<h3 id="org3e34a1e"><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-orga0353a1" class="outline-4">
|
||||
<h4 id="orga0353a1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6694d0e" class="outline-4">
|
||||
<h4 id="org6694d0e"><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-org94007fb" class="outline-4">
|
||||
<h4 id="org94007fb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org548910b" class="outline-4">
|
||||
<h4 id="org548910b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgff11b16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd840be3" 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-orgab9f6e0" class="outline-4">
|
||||
<h4 id="orgab9f6e0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2adec5b" class="outline-4">
|
||||
<h4 id="org2adec5b"><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-org3944ada" class="outline-3">
|
||||
<h3 id="org3944ada"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org50e749d" class="outline-3">
|
||||
<h3 id="org50e749d"><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-org71be06d" class="outline-4">
|
||||
<h4 id="org71be06d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org52c8bce" class="outline-4">
|
||||
<h4 id="org52c8bce"><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-org2b69732" class="outline-4">
|
||||
<h4 id="org2b69732"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orge92f8f9" class="outline-4">
|
||||
<h4 id="orge92f8f9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgbfeb6fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34d1fe2" 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-orgcd91fed" class="outline-4">
|
||||
<h4 id="orgcd91fed"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgc08139e" class="outline-4">
|
||||
<h4 id="orgc08139e"><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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:56 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge1789e7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org10bbcbf">2. Precision</a></li>
|
||||
<li><a href="#org4e65c2f">3. Range</a></li>
|
||||
<li><a href="#org90626dc">4. Helper functions</a>
|
||||
<li><a href="#orgb326f81">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org89dd738">2. Precision</a></li>
|
||||
<li><a href="#orgae07256">3. Range</a></li>
|
||||
<li><a href="#org12d3681">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org889b081">4.1. Epsilon</a></li>
|
||||
<li><a href="#orga0049b3">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orga797531">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc973dd4">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc2f52d">5. Approximate functions</a>
|
||||
<li><a href="#orgaff36bf">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8308cf8">5.1. Exponential</a></li>
|
||||
<li><a href="#org6d98d0e">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-orge1789e7" class="outline-2">
|
||||
<h2 id="orge1789e7"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb326f81" class="outline-2">
|
||||
<h2 id="orgb326f81"><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
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgf02c7fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3253a8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10bbcbf" class="outline-2">
|
||||
<h2 id="org10bbcbf"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org89dd738" class="outline-2">
|
||||
<h2 id="org89dd738"><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
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e65c2f" class="outline-2">
|
||||
<h2 id="org4e65c2f"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgae07256" class="outline-2">
|
||||
<h2 id="orgae07256"><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
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org90626dc" class="outline-2">
|
||||
<h2 id="org90626dc"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org12d3681" class="outline-2">
|
||||
<h2 id="org12d3681"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org889b081" class="outline-3">
|
||||
<h3 id="org889b081"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orga797531" class="outline-3">
|
||||
<h3 id="orga797531"><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.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga0049b3" class="outline-3">
|
||||
<h3 id="orga0049b3"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orgc973dd4" class="outline-3">
|
||||
<h3 id="orgc973dd4"><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
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc2f52d" class="outline-2">
|
||||
<h2 id="orgcc2f52d"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orgaff36bf" class="outline-2">
|
||||
<h2 id="orgaff36bf"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org8308cf8" class="outline-3">
|
||||
<h3 id="org8308cf8"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org6d98d0e" class="outline-3">
|
||||
<h3 id="org6d98d0e"><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
|
||||
@ -741,7 +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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:56</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:56 -->
|
||||
<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="#org403dd2c">1. Context</a>
|
||||
<li><a href="#org38096c0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf39d245">1.1. Data structure</a></li>
|
||||
<li><a href="#org321765a">1.2. Access functions</a>
|
||||
<li><a href="#org539ffc7">1.1. Data structure</a></li>
|
||||
<li><a href="#org5c3d385">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1295d7">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org21ee62d">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgf3518a0">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org7e7a867">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6061088">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org77950d5">1.4. Test</a></li>
|
||||
<li><a href="#org38028b1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org95f9ccf">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org403dd2c" class="outline-2">
|
||||
<h2 id="org403dd2c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org38096c0" class="outline-2">
|
||||
<h2 id="org38096c0"><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-orgf39d245" class="outline-3">
|
||||
<h3 id="orgf39d245"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org539ffc7" class="outline-3">
|
||||
<h3 id="org539ffc7"><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-org321765a" class="outline-3">
|
||||
<h3 id="org321765a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5c3d385" class="outline-3">
|
||||
<h3 id="org5c3d385"><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-orgb1295d7" class="outline-4">
|
||||
<h4 id="orgb1295d7"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgf3518a0" class="outline-4">
|
||||
<h4 id="orgf3518a0"><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-org21ee62d" class="outline-4">
|
||||
<h4 id="org21ee62d"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org7e7a867" class="outline-4">
|
||||
<h4 id="org7e7a867"><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-org6061088" class="outline-3">
|
||||
<h3 id="org6061088"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org38028b1" class="outline-3">
|
||||
<h3 id="org38028b1"><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-org77950d5" class="outline-3">
|
||||
<h3 id="org77950d5"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org95f9ccf" class="outline-3">
|
||||
<h3 id="org95f9ccf"><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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:56</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org32b135d">1. Headers</a></li>
|
||||
<li><a href="#orga9c008b">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgec7a0d8">1. Headers</a></li>
|
||||
<li><a href="#org3e9a17d">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgecaa70e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgd9f415b">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3117837">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org46ede82">2.1.2. API</a></li>
|
||||
<li><a href="#org22f718f">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orga9f5a48">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge941459">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org91c329f">2.1.2. API</a></li>
|
||||
<li><a href="#org6734152">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orga65740f">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc8b2677">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org1c9e02f">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0918f1">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf4d89da">2.1.6. C sources</a></li>
|
||||
<li><a href="#org9ff91f5">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0e0dff5">2.1.8. Performance</a></li>
|
||||
<li><a href="#org8ea4c77">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgc19ee4f">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3cd6143">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgdb91b32">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7c801d3">2.1.8. Performance</a></li>
|
||||
<li><a href="#org3e6d9d4">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5779be9">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org076c20f">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgba32c52">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org05e0851">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb9a0ab5">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org3d1e3de">3.1.2. API</a></li>
|
||||
<li><a href="#orgc8a4bc1">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org5ba2af5">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2364398">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbd9f8ce">3.1.2. API</a></li>
|
||||
<li><a href="#org9c92967">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf8da2b1">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org96a4566">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgd26ca14">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7f21ec">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org845f83c">3.1.6. C sources</a></li>
|
||||
<li><a href="#org41c15bf">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd8669ea">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgd03898d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org37b1f40">3.1.6. C sources</a></li>
|
||||
<li><a href="#org1114c7f">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8e2ef95">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0455167">4. Woodbury 2x2</a>
|
||||
<li><a href="#org14f8758">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org46fa351">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgec8f39f">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge017379">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org428e7fd">4.1.2. API</a></li>
|
||||
<li><a href="#org4b54453">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org58ac381">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgb5d2ebb">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgba6acc1">4.1.2. API</a></li>
|
||||
<li><a href="#org9b64a21">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org2549383">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org146036c">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgac3c344">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf984b48">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgde006f1">4.1.6. C sources</a></li>
|
||||
<li><a href="#org4d340ba">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0cb066e">4.1.8. Performance</a></li>
|
||||
<li><a href="#org1fb18f1">4.1.9. Tests</a></li>
|
||||
<li><a href="#org64b8c0f">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd99c42e">4.1.6. C sources</a></li>
|
||||
<li><a href="#org11e1742">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org215c18b">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgc0a5ba4">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1116662">5. Woodbury 3x3</a>
|
||||
<li><a href="#org6c3650b">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org17b730b">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgbaa971b">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4a1392c">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org1247942">5.1.2. API</a></li>
|
||||
<li><a href="#orgf9d0dd9">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc52ca9c">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org3f0d1c0">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org397c4e9">5.1.2. API</a></li>
|
||||
<li><a href="#orga89967d">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org2b084f3">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbafaad2">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgbbdfae5">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4a1f319">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb32fc47">5.1.6. C sources</a></li>
|
||||
<li><a href="#org2eff87f">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcaaedfb">5.1.8. Performance</a></li>
|
||||
<li><a href="#orged55d59">5.1.9. Tests</a></li>
|
||||
<li><a href="#org583c4fe">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org30ee5a0">5.1.6. C sources</a></li>
|
||||
<li><a href="#org868aae9">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8f8dadb">5.1.8. Performance</a></li>
|
||||
<li><a href="#org967bfd9">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22bbc0f">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org84fa173">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org40eb9de">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgd6277a2">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgee53c07">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org228c780">6.1.2. API</a></li>
|
||||
<li><a href="#org0e4b772">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org088d1ca">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org839e737">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org9c0af86">6.1.2. API</a></li>
|
||||
<li><a href="#org125b25d">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orga4dc816">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org397b5e8">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org8e23894">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6184f4">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4978eb7">6.1.6. C source</a></li>
|
||||
<li><a href="#org50df9a4">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9212951">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgdd4d8c3">6.1.9. Test</a></li>
|
||||
<li><a href="#org9a7586a">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd1150f4">6.1.6. C source</a></li>
|
||||
<li><a href="#orge2d45b2">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9d3bcef">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgaa4f517">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d7fa87">7. End of files</a></li>
|
||||
<li><a href="#org9e129ef">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32b135d" class="outline-2">
|
||||
<h2 id="org32b135d"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgec7a0d8" class="outline-2">
|
||||
<h2 id="orgec7a0d8"><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-orga9c008b" class="outline-2">
|
||||
<h2 id="orga9c008b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org3e9a17d" class="outline-2">
|
||||
<h2 id="org3e9a17d"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgecaa70e" class="outline-3">
|
||||
<h3 id="orgecaa70e"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgd9f415b" class="outline-3">
|
||||
<h3 id="orgd9f415b"><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-org3117837" class="outline-4">
|
||||
<h4 id="org3117837"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge941459" class="outline-4">
|
||||
<h4 id="orge941459"><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-org46ede82" class="outline-4">
|
||||
<h4 id="org46ede82"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org91c329f" class="outline-4">
|
||||
<h4 id="org91c329f"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgca71489" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga21c941" 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-org22f718f" class="outline-4">
|
||||
<h4 id="org22f718f"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6734152" class="outline-4">
|
||||
<h4 id="org6734152"><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-orga9f5a48" class="outline-4">
|
||||
<h4 id="orga9f5a48"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga65740f" class="outline-4">
|
||||
<h4 id="orga65740f"><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-orgc8b2677" class="outline-5">
|
||||
<h5 id="orgc8b2677"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org1c9e02f" class="outline-5">
|
||||
<h5 id="org1c9e02f"><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-orga0918f1" class="outline-4">
|
||||
<h4 id="orga0918f1"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgc19ee4f" class="outline-4">
|
||||
<h4 id="orgc19ee4f"><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-orgf4d89da" class="outline-4">
|
||||
<h4 id="orgf4d89da"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org3cd6143" class="outline-4">
|
||||
<h4 id="org3cd6143"><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="orgde2561b"><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="orga9131ad"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -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="org0bc8719"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5ca2187"><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="org37de384"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgfeeca23"><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>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ff91f5" class="outline-4">
|
||||
<h4 id="org9ff91f5"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdb91b32" class="outline-4">
|
||||
<h4 id="orgdb91b32"><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-org0e0dff5" class="outline-4">
|
||||
<h4 id="org0e0dff5"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7c801d3" class="outline-4">
|
||||
<h4 id="org7c801d3"><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
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8ea4c77" class="outline-4">
|
||||
<h4 id="org8ea4c77"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org3e6d9d4" class="outline-4">
|
||||
<h4 id="org3e6d9d4"><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
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5779be9" class="outline-2">
|
||||
<h2 id="org5779be9"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org076c20f" class="outline-2">
|
||||
<h2 id="org076c20f"><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-orgba32c52" class="outline-3">
|
||||
<h3 id="orgba32c52"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org05e0851" class="outline-3">
|
||||
<h3 id="org05e0851"><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-orgb9a0ab5" class="outline-4">
|
||||
<h4 id="orgb9a0ab5"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2364398" class="outline-4">
|
||||
<h4 id="org2364398"><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.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d1e3de" class="outline-4">
|
||||
<h4 id="org3d1e3de"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgbd9f8ce" class="outline-4">
|
||||
<h4 id="orgbd9f8ce"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org44dd2ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24318f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8a4bc1" class="outline-4">
|
||||
<h4 id="orgc8a4bc1"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9c92967" class="outline-4">
|
||||
<h4 id="org9c92967"><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>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ba2af5" class="outline-4">
|
||||
<h4 id="org5ba2af5"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf8da2b1" class="outline-4">
|
||||
<h4 id="orgf8da2b1"><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
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96a4566" class="outline-5">
|
||||
<h5 id="org96a4566"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd26ca14" class="outline-5">
|
||||
<h5 id="orgd26ca14"><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
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7f21ec" class="outline-4">
|
||||
<h4 id="orgc7f21ec"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd03898d" class="outline-4">
|
||||
<h4 id="orgd03898d"><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> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org845f83c" class="outline-4">
|
||||
<h4 id="org845f83c"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org37b1f40" class="outline-4">
|
||||
<h4 id="org37b1f40"><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>(
|
||||
@ -3236,7 +3236,7 @@ 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="org8f917e0"><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="org3fd36b6"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ 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="orga5717db"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd02ae22"><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>
|
||||
@ -3412,7 +3412,7 @@ 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="org702cefe"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgff30ddc"><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>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41c15bf" class="outline-4">
|
||||
<h4 id="org41c15bf"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1114c7f" class="outline-4">
|
||||
<h4 id="org1114c7f"><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-orgd8669ea" class="outline-4">
|
||||
<h4 id="orgd8669ea"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8e2ef95" class="outline-4">
|
||||
<h4 id="org8e2ef95"><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
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0455167" class="outline-2">
|
||||
<h2 id="org0455167"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org14f8758" class="outline-2">
|
||||
<h2 id="org14f8758"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org46fa351" class="outline-3">
|
||||
<h3 id="org46fa351"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgec8f39f" class="outline-3">
|
||||
<h3 id="orgec8f39f"><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-orge017379" class="outline-4">
|
||||
<h4 id="orge017379"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgb5d2ebb" class="outline-4">
|
||||
<h4 id="orgb5d2ebb"><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
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org428e7fd" class="outline-4">
|
||||
<h4 id="org428e7fd"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orgba6acc1" class="outline-4">
|
||||
<h4 id="orgba6acc1"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgae463b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org819f158" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b54453" class="outline-4">
|
||||
<h4 id="org4b54453"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9b64a21" class="outline-4">
|
||||
<h4 id="org9b64a21"><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>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58ac381" class="outline-4">
|
||||
<h4 id="org58ac381"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2549383" class="outline-4">
|
||||
<h4 id="org2549383"><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
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org146036c" class="outline-5">
|
||||
<h5 id="org146036c"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgac3c344" class="outline-5">
|
||||
<h5 id="orgac3c344"><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
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf984b48" class="outline-4">
|
||||
<h4 id="orgf984b48"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org64b8c0f" class="outline-4">
|
||||
<h4 id="org64b8c0f"><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> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde006f1" class="outline-4">
|
||||
<h4 id="orgde006f1"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd99c42e" class="outline-4">
|
||||
<h4 id="orgd99c42e"><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>,
|
||||
@ -5812,7 +5812,7 @@ 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="org0f0ab42"><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="org65dd30b"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d340ba" class="outline-4">
|
||||
<h4 id="org4d340ba"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org11e1742" class="outline-4">
|
||||
<h4 id="org11e1742"><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-org0cb066e" class="outline-4">
|
||||
<h4 id="org0cb066e"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org215c18b" class="outline-4">
|
||||
<h4 id="org215c18b"><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
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fb18f1" class="outline-4">
|
||||
<h4 id="org1fb18f1"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgc0a5ba4" class="outline-4">
|
||||
<h4 id="orgc0a5ba4"><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>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1116662" class="outline-2">
|
||||
<h2 id="org1116662"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org6c3650b" class="outline-2">
|
||||
<h2 id="org6c3650b"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org17b730b" class="outline-3">
|
||||
<h3 id="org17b730b"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgbaa971b" class="outline-3">
|
||||
<h3 id="orgbaa971b"><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-org4a1392c" class="outline-4">
|
||||
<h4 id="org4a1392c"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org3f0d1c0" class="outline-4">
|
||||
<h4 id="org3f0d1c0"><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
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1247942" class="outline-4">
|
||||
<h4 id="org1247942"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org397c4e9" class="outline-4">
|
||||
<h4 id="org397c4e9"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgc015e12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19fc031" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9d0dd9" class="outline-4">
|
||||
<h4 id="orgf9d0dd9"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orga89967d" class="outline-4">
|
||||
<h4 id="orga89967d"><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>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc52ca9c" class="outline-4">
|
||||
<h4 id="orgc52ca9c"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2b084f3" class="outline-4">
|
||||
<h4 id="org2b084f3"><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
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbafaad2" class="outline-5">
|
||||
<h5 id="orgbafaad2"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgbbdfae5" class="outline-5">
|
||||
<h5 id="orgbbdfae5"><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
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a1f319" class="outline-4">
|
||||
<h4 id="org4a1f319"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org583c4fe" class="outline-4">
|
||||
<h4 id="org583c4fe"><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> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb32fc47" class="outline-4">
|
||||
<h4 id="orgb32fc47"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org30ee5a0" class="outline-4">
|
||||
<h4 id="org30ee5a0"><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>,
|
||||
@ -8264,7 +8264,7 @@ 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="org4c48f4e"><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="org277de2d"><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: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eff87f" class="outline-4">
|
||||
<h4 id="org2eff87f"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org868aae9" class="outline-4">
|
||||
<h4 id="org868aae9"><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-orgcaaedfb" class="outline-4">
|
||||
<h4 id="orgcaaedfb"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8f8dadb" class="outline-4">
|
||||
<h4 id="org8f8dadb"><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
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged55d59" class="outline-4">
|
||||
<h4 id="orged55d59"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org967bfd9" class="outline-4">
|
||||
<h4 id="org967bfd9"><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>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org22bbc0f" class="outline-2">
|
||||
<h2 id="org22bbc0f"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org84fa173" class="outline-2">
|
||||
<h2 id="org84fa173"><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-org40eb9de" class="outline-3">
|
||||
<h3 id="org40eb9de"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgd6277a2" class="outline-3">
|
||||
<h3 id="orgd6277a2"><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-orgee53c07" class="outline-4">
|
||||
<h4 id="orgee53c07"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org839e737" class="outline-4">
|
||||
<h4 id="org839e737"><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
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org228c780" class="outline-4">
|
||||
<h4 id="org228c780"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org9c0af86" class="outline-4">
|
||||
<h4 id="org9c0af86"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org1af00b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge50184f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e4b772" class="outline-4">
|
||||
<h4 id="org0e4b772"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org125b25d" class="outline-4">
|
||||
<h4 id="org125b25d"><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>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org088d1ca" class="outline-4">
|
||||
<h4 id="org088d1ca"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga4dc816" class="outline-4">
|
||||
<h4 id="orga4dc816"><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
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org397b5e8" class="outline-5">
|
||||
<h5 id="org397b5e8"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org8e23894" class="outline-5">
|
||||
<h5 id="org8e23894"><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
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6184f4" class="outline-4">
|
||||
<h4 id="orge6184f4"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org9a7586a" class="outline-4">
|
||||
<h4 id="org9a7586a"><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> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4978eb7" class="outline-4">
|
||||
<h4 id="org4978eb7"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgd1150f4" class="outline-4">
|
||||
<h4 id="orgd1150f4"><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="org20f8b3e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org05d85a8"><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>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50df9a4" class="outline-4">
|
||||
<h4 id="org50df9a4"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orge2d45b2" class="outline-4">
|
||||
<h4 id="orge2d45b2"><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-org9212951" class="outline-4">
|
||||
<h4 id="org9212951"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org9d3bcef" class="outline-4">
|
||||
<h4 id="org9d3bcef"><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.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd4d8c3" class="outline-4">
|
||||
<h4 id="orgdd4d8c3"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgaa4f517" class="outline-4">
|
||||
<h4 id="orgaa4f517"><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>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org1d7fa87" class="outline-2">
|
||||
<h2 id="org1d7fa87"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org9e129ef" class="outline-2">
|
||||
<h2 id="org9e129ef"><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);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org3f4e330">1. CHBrClF</a>
|
||||
<li><a href="#org11e453e">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org5dae01d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4e5582d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org982f628">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7128b74">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org6d8e579">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb7a44e4">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org179413b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1b2bf04">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc3c2a3">2. N2</a>
|
||||
<li><a href="#orgd3f7354">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org59e276d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga4cb440">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6114a24">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org8078100">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd7c9f65">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga1933cc">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f4e330" class="outline-2">
|
||||
<h2 id="org3f4e330"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org11e453e" class="outline-2">
|
||||
<h2 id="org11e453e"><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-org5dae01d" class="outline-3">
|
||||
<h3 id="org5dae01d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6d8e579" class="outline-3">
|
||||
<h3 id="org6d8e579"><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-org4e5582d" class="outline-3">
|
||||
<h3 id="org4e5582d"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgb7a44e4" class="outline-3">
|
||||
<h3 id="orgb7a44e4"><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-org982f628" class="outline-3">
|
||||
<h3 id="org982f628"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org179413b" class="outline-3">
|
||||
<h3 id="org179413b"><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)
|
||||
@ -1316,8 +1316,8 @@ F 1
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7128b74" class="outline-3">
|
||||
<h3 id="org7128b74"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org1b2bf04" class="outline-3">
|
||||
<h3 id="org1b2bf04"><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.
|
||||
@ -1476,8 +1476,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc3c2a3" class="outline-2">
|
||||
<h2 id="orgcc3c2a3"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgd3f7354" class="outline-2">
|
||||
<h2 id="orgd3f7354"><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
|
||||
@ -1518,8 +1518,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59e276d" class="outline-3">
|
||||
<h3 id="org59e276d"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org8078100" class="outline-3">
|
||||
<h3 id="org8078100"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -1546,8 +1546,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4cb440" class="outline-3">
|
||||
<h3 id="orga4cb440"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd7c9f65" class="outline-3">
|
||||
<h3 id="orgd7c9f65"><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.
|
||||
@ -1586,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6114a24" class="outline-3">
|
||||
<h3 id="org6114a24"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orga1933cc" class="outline-3">
|
||||
<h3 id="orga1933cc"><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
|
||||
@ -1686,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:47 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org71d1fd3">1. Local functions</a>
|
||||
<li><a href="#org11e80d1">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3397325">1.1. Open file</a></li>
|
||||
<li><a href="#orgd79e928">1.2. Electron</a></li>
|
||||
<li><a href="#org536d371">1.3. Nucleus</a>
|
||||
<li><a href="#orgd62783d">1.1. Open file</a></li>
|
||||
<li><a href="#org4816394">1.2. Electron</a></li>
|
||||
<li><a href="#org39cf9b6">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org85dea2e">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc53744e">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org9cb5127">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org6a79210">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga4f0a41">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org91964e2">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd04c717">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org112c2e4">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgb64d9e6">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd1884ff">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgae9d0c9">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org7c5c413">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org6b57875">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org0959190">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org9c4613a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org84d722b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgce47e47">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org24babd9">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org30c3f67">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga3488bb">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org0827fd9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc6321de">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org6ea7690">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org85bbca5">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7a17391">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf7f7e14">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org9c0aee3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9d0b555">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org90d330a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org74847ad">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org15bb197">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga7ac2a0">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgc9c2a87">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgb34b148">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgd29129e">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgaa88635">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc5ff28f">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgb37bbcf">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orge509bed">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org741da6f">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org6084e82">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgbe40bb8">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8498d01">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org9df25dd">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org03f700b">2. Read everything</a></li>
|
||||
<li><a href="#org0b5bf70">3. Test</a>
|
||||
<li><a href="#org8764656">2. Read everything</a></li>
|
||||
<li><a href="#orgd4f952c">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgf0ad067">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org7553bfa">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org99b9ab2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org25c88fd">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge68dcde">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org7c9fe3f">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6061b08">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org5331d71">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-org71d1fd3" class="outline-2">
|
||||
<h2 id="org71d1fd3"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org11e80d1" class="outline-2">
|
||||
<h2 id="org11e80d1"><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-org3397325" class="outline-3">
|
||||
<h3 id="org3397325"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgd62783d" class="outline-3">
|
||||
<h3 id="orgd62783d"><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-orgd79e928" class="outline-3">
|
||||
<h3 id="orgd79e928"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org4816394" class="outline-3">
|
||||
<h3 id="org4816394"><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-org536d371" class="outline-3">
|
||||
<h3 id="org536d371"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org39cf9b6" class="outline-3">
|
||||
<h3 id="org39cf9b6"><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-org85dea2e" class="outline-4">
|
||||
<h4 id="org85dea2e"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org6a79210" class="outline-4">
|
||||
<h4 id="org6a79210"><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-orgc53744e" class="outline-4">
|
||||
<h4 id="orgc53744e"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orga4f0a41" class="outline-4">
|
||||
<h4 id="orga4f0a41"><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-org9cb5127" class="outline-4">
|
||||
<h4 id="org9cb5127"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org91964e2" class="outline-4">
|
||||
<h4 id="org91964e2"><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-orgd04c717" class="outline-3">
|
||||
<h3 id="orgd04c717"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org112c2e4" class="outline-3">
|
||||
<h3 id="org112c2e4"><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-orgb64d9e6" class="outline-4">
|
||||
<h4 id="orgb64d9e6"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org6ea7690" class="outline-4">
|
||||
<h4 id="org6ea7690"><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-orgd1884ff" class="outline-4">
|
||||
<h4 id="orgd1884ff"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org85bbca5" class="outline-4">
|
||||
<h4 id="org85bbca5"><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-orgae9d0c9" class="outline-4">
|
||||
<h4 id="orgae9d0c9"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org7a17391" class="outline-4">
|
||||
<h4 id="org7a17391"><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-org7c5c413" class="outline-4">
|
||||
<h4 id="org7c5c413"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgf7f7e14" class="outline-4">
|
||||
<h4 id="orgf7f7e14"><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> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b57875" class="outline-4">
|
||||
<h4 id="org6b57875"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org9c0aee3" class="outline-4">
|
||||
<h4 id="org9c0aee3"><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-org0959190" class="outline-4">
|
||||
<h4 id="org0959190"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org9d0b555" class="outline-4">
|
||||
<h4 id="org9d0b555"><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-org9c4613a" class="outline-4">
|
||||
<h4 id="org9c4613a"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org90d330a" class="outline-4">
|
||||
<h4 id="org90d330a"><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-org84d722b" class="outline-4">
|
||||
<h4 id="org84d722b"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org74847ad" class="outline-4">
|
||||
<h4 id="org74847ad"><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-orgce47e47" class="outline-4">
|
||||
<h4 id="orgce47e47"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org15bb197" class="outline-4">
|
||||
<h4 id="org15bb197"><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-org24babd9" class="outline-4">
|
||||
<h4 id="org24babd9"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orga7ac2a0" class="outline-4">
|
||||
<h4 id="orga7ac2a0"><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-org30c3f67" class="outline-4">
|
||||
<h4 id="org30c3f67"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgc9c2a87" class="outline-4">
|
||||
<h4 id="orgc9c2a87"><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-orga3488bb" class="outline-4">
|
||||
<h4 id="orga3488bb"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgb34b148" class="outline-4">
|
||||
<h4 id="orgb34b148"><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-org0827fd9" class="outline-4">
|
||||
<h4 id="org0827fd9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgd29129e" class="outline-4">
|
||||
<h4 id="orgd29129e"><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-orgc6321de" class="outline-4">
|
||||
<h4 id="orgc6321de"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgaa88635" class="outline-4">
|
||||
<h4 id="orgaa88635"><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-orgc5ff28f" class="outline-3">
|
||||
<h3 id="orgc5ff28f"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb37bbcf" class="outline-3">
|
||||
<h3 id="orgb37bbcf"><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-orge509bed" class="outline-4">
|
||||
<h4 id="orge509bed"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org6084e82" class="outline-4">
|
||||
<h4 id="org6084e82"><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-org741da6f" class="outline-4">
|
||||
<h4 id="org741da6f"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgbe40bb8" class="outline-4">
|
||||
<h4 id="orgbe40bb8"><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-org8498d01" class="outline-3">
|
||||
<h3 id="org8498d01"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org9df25dd" class="outline-3">
|
||||
<h3 id="org9df25dd"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org03f700b" class="outline-2">
|
||||
<h2 id="org03f700b"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org8764656" class="outline-2">
|
||||
<h2 id="org8764656"><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-org0b5bf70" class="outline-2">
|
||||
<h2 id="org0b5bf70"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgd4f952c" class="outline-2">
|
||||
<h2 id="orgd4f952c"><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-orgf0ad067" class="outline-4">
|
||||
<h4 id="orgf0ad067"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge68dcde" class="outline-4">
|
||||
<h4 id="orge68dcde"><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-org7553bfa" class="outline-4">
|
||||
<h4 id="org7553bfa"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org7c9fe3f" class="outline-4">
|
||||
<h4 id="org7c9fe3f"><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-org99b9ab2" class="outline-4">
|
||||
<h4 id="org99b9ab2"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org6061b08" class="outline-4">
|
||||
<h4 id="org6061b08"><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-org25c88fd" class="outline-4">
|
||||
<h4 id="org25c88fd"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org5331d71" class="outline-4">
|
||||
<h4 id="org5331d71"><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: 2024-12-13 Fri 16:47</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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>
|
||||
<!-- 2024-12-13 Fri 16:46 -->
|
||||
<!-- 2024-12-13 Fri 16:57 -->
|
||||
<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="#org7c22cc3">1. Verificarlo probes</a>
|
||||
<li><a href="#org983336a">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org9ce14da">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4da951f">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org1f03406">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org5bb93d4">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org274f5ad">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4250a9e">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgcd74c68">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7d3aea7">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf404aeb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org03602cb">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="#org9a30c4f">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orga0ca162">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c22cc3" class="outline-2">
|
||||
<h2 id="org7c22cc3"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org983336a" class="outline-2">
|
||||
<h2 id="org983336a"><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-org9ce14da" class="outline-3">
|
||||
<h3 id="org9ce14da"><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-org4250a9e" class="outline-3">
|
||||
<h3 id="org4250a9e"><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-org4da951f" class="outline-3">
|
||||
<h3 id="org4da951f"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgcd74c68" class="outline-3">
|
||||
<h3 id="orgcd74c68"><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-org1f03406" class="outline-3">
|
||||
<h3 id="org1f03406"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org7d3aea7" class="outline-3">
|
||||
<h3 id="org7d3aea7"><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-org5bb93d4" class="outline-3">
|
||||
<h3 id="org5bb93d4"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgf404aeb" class="outline-3">
|
||||
<h3 id="orgf404aeb"><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-org274f5ad" class="outline-3">
|
||||
<h3 id="org274f5ad"><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-org03602cb" class="outline-3">
|
||||
<h3 id="org03602cb"><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-org9a30c4f" class="outline-2">
|
||||
<h2 id="org9a30c4f"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orga0ca162" class="outline-2">
|
||||
<h2 id="orga0ca162"><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: 2024-12-13 Fri 16:46</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 16:57</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