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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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<!-- 2024-03-29 Fri 08:29 -->
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<!-- 2024-04-10 Wed 14:39 -->
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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: 2024-03-29 Fri 08:29</p>
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||||
<p class="date">Created: 2024-04-10 Wed 14:39</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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<!-- 2024-03-29 Fri 08:29 -->
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<!-- 2024-04-10 Wed 14:39 -->
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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>
|
||||
<li><a href="#org3d3ada7">1. Installing QMCkl</a>
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||||
<li><a href="#org2669a3a">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orge3c9e06">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orge64de4c">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org7e2da21">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgb24c2aa">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="#orgfa98e1d">2. Using QMCkl</a></li>
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<li><a href="#org693e128">3. Developing in QMCkl</a>
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||||
<li><a href="#orga2755d4">2. Using QMCkl</a></li>
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||||
<li><a href="#orgb8db61b">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org2bf59b7">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgd900315">3.2. Source code editing</a></li>
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||||
<li><a href="#org0cb62e4">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org995f523">3.4. Coding rules</a></li>
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<li><a href="#orgfbca67e">3.5. Design of the library</a></li>
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<li><a href="#org91f1db2">3.6. Naming conventions</a></li>
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<li><a href="#orgad9cf34">3.7. Application programming interface</a></li>
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<li><a href="#orge066028">3.8. Global state</a></li>
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<li><a href="#org4e923fc">3.9. Headers</a></li>
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||||
<li><a href="#org449faa0">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgbe076a8">3.11. High-level functions</a></li>
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||||
<li><a href="#org39c5b5c">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org15e1bb7">3.13. Algorithms</a></li>
|
||||
<li><a href="#org93e72bb">3.1. Literate programming</a></li>
|
||||
<li><a href="#org9f917e4">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgcd25246">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgc06a7bd">3.4. Coding rules</a></li>
|
||||
<li><a href="#org8c0be75">3.5. Design of the library</a></li>
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||||
<li><a href="#org4b68844">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orga74d9e3">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org4ceb89e">3.8. Global state</a></li>
|
||||
<li><a href="#org26eafe6">3.9. Headers</a></li>
|
||||
<li><a href="#org5905bed">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgd58eee1">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgbc57560">3.12. Numerical precision</a></li>
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<li><a href="#org28ea824">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-org3d3ada7" class="outline-2">
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||||
<h2 id="org3d3ada7"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org2669a3a" class="outline-2">
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||||
<h2 id="org2669a3a"><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-orge3c9e06" class="outline-3">
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||||
<h3 id="orge3c9e06"><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-org7e2da21" class="outline-3">
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||||
<h3 id="org7e2da21"><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-orge64de4c" class="outline-3">
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<h3 id="orge64de4c"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orgb24c2aa" class="outline-3">
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<h3 id="orgb24c2aa"><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-orgfa98e1d" class="outline-2">
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<h2 id="orgfa98e1d"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orga2755d4" class="outline-2">
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<h2 id="orga2755d4"><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-org693e128" class="outline-2">
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<h2 id="org693e128"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgb8db61b" class="outline-2">
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<h2 id="orgb8db61b"><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-org2bf59b7" class="outline-3">
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<h3 id="org2bf59b7"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org93e72bb" class="outline-3">
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<h3 id="org93e72bb"><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-orgd900315" class="outline-3">
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<h3 id="orgd900315"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org9f917e4" class="outline-3">
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||||
<h3 id="org9f917e4"><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-org0cb62e4" class="outline-3">
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<h3 id="org0cb62e4"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgcd25246" class="outline-3">
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<h3 id="orgcd25246"><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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||||
<div id="outline-container-org995f523" class="outline-3">
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||||
<h3 id="org995f523"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div id="outline-container-orgc06a7bd" class="outline-3">
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||||
<h3 id="orgc06a7bd"><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-orgfbca67e" class="outline-3">
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||||
<h3 id="orgfbca67e"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-org8c0be75" class="outline-3">
|
||||
<h3 id="org8c0be75"><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-org91f1db2" class="outline-3">
|
||||
<h3 id="org91f1db2"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org4b68844" class="outline-3">
|
||||
<h3 id="org4b68844"><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-orgad9cf34" class="outline-3">
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||||
<h3 id="orgad9cf34"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div id="outline-container-orga74d9e3" class="outline-3">
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||||
<h3 id="orga74d9e3"><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-orge066028" class="outline-3">
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||||
<h3 id="orge066028"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org4ceb89e" class="outline-3">
|
||||
<h3 id="org4ceb89e"><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
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||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
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||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org9729b07">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb13b95f">=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-org4e923fc" class="outline-3">
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||||
<h3 id="org4e923fc"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org26eafe6" class="outline-3">
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||||
<h3 id="org26eafe6"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
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<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
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@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org449faa0" class="outline-3">
|
||||
<h3 id="org449faa0"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org5905bed" class="outline-3">
|
||||
<h3 id="org5905bed"><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="#org9729b07"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgb13b95f"><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-orgbe076a8" class="outline-3">
|
||||
<h3 id="orgbe076a8"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgd58eee1" class="outline-3">
|
||||
<h3 id="orgd58eee1"><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-org39c5b5c" class="outline-3">
|
||||
<h3 id="org39c5b5c"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgbc57560" class="outline-3">
|
||||
<h3 id="orgbc57560"><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="#org9729b07"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgb13b95f"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15e1bb7" class="outline-3">
|
||||
<h3 id="org15e1bb7"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org28ea824" class="outline-3">
|
||||
<h3 id="org28ea824"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#org7c41ccb">1. Introduction</a></li>
|
||||
<li><a href="#org66f2b99">2. Context</a>
|
||||
<li><a href="#orga8994ba">1. Introduction</a></li>
|
||||
<li><a href="#org610ac7b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org410c932">2.1. Constant data</a>
|
||||
<li><a href="#org3676445">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org25955ec">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgb495ae0">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2d1cb05">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgb6cb2d6">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org8db659d">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org4d8b889">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga9f6551">2.1.2. Access functions</a>
|
||||
<li><a href="#orgc9f6af0">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgce0aacb">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orge891558">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org8d3be2b">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org55c17da">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0796900">2.2. Computed data</a>
|
||||
<li><a href="#org6030a4f">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org5a9fa39">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgf3eb4c4">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org5f8c9c7">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org54209a8">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0e52313">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgd2d9c9c">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5e2694">3. Radial part</a>
|
||||
<li><a href="#org4c53bfe">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga6c8405">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org392e14d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org945cca5">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org8ddd4be">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgf74157f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1b8497b">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27da11b">4. Polynomial part</a>
|
||||
<li><a href="#org52d6956">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org9b8b808">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6d33d56">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org344c65e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgecdc73c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd6efc3d">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org77dd8f1">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgffd133a">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org1c2cc61">5.2. Values only</a>
|
||||
<li><a href="#org94e8a03">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org00f7c45">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org8ac7a82">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org0946ac9">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org30c6a36">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org964c286">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org1ffb198">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb1193a7">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb413cac">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgf7fafac">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org11f7df7">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org47b8bf2">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org2b98700">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org172a807">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org1420e50">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org1cb6086">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-org7c41ccb" class="outline-2">
|
||||
<h2 id="org7c41ccb"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orga8994ba" class="outline-2">
|
||||
<h2 id="orga8994ba"><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-org66f2b99" class="outline-2">
|
||||
<h2 id="org66f2b99"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org610ac7b" class="outline-2">
|
||||
<h2 id="org610ac7b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org410c932" class="outline-3">
|
||||
<h3 id="org410c932"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org3676445" class="outline-3">
|
||||
<h3 id="org3676445"><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="orgb0b2eaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc5bf59" 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="org21c09f7"><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="orgd648b5d"><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="org10a92b8"><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="org4c67ab9"><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-org25955ec" class="outline-4">
|
||||
<h4 id="org25955ec"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgb495ae0" class="outline-4">
|
||||
<h4 id="orgb495ae0"><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="#org66f2b99">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org610ac7b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d1cb05" class="outline-5">
|
||||
<h5 id="org2d1cb05"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org8db659d" class="outline-5">
|
||||
<h5 id="org8db659d"><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-orgb6cb2d6" class="outline-5">
|
||||
<h5 id="orgb6cb2d6"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org4d8b889" class="outline-5">
|
||||
<h5 id="org4d8b889"><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-orga9f6551" class="outline-4">
|
||||
<h4 id="orga9f6551"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgc9f6af0" class="outline-4">
|
||||
<h4 id="orgc9f6af0"><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="#org66f2b99">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org610ac7b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce0aacb" class="outline-5">
|
||||
<h5 id="orgce0aacb"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org8d3be2b" class="outline-5">
|
||||
<h5 id="org8d3be2b"><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-orge891558" class="outline-5">
|
||||
<h5 id="orge891558"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org55c17da" class="outline-5">
|
||||
<h5 id="org55c17da"><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-org0796900" class="outline-3">
|
||||
<h3 id="org0796900"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org6030a4f" class="outline-3">
|
||||
<h3 id="org6030a4f"><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-org5a9fa39" class="outline-4">
|
||||
<h4 id="org5a9fa39"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org54209a8" class="outline-4">
|
||||
<h4 id="org54209a8"><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-orgf3eb4c4" class="outline-4">
|
||||
<h4 id="orgf3eb4c4"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org0e52313" class="outline-4">
|
||||
<h4 id="org0e52313"><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-org5f8c9c7" class="outline-4">
|
||||
<h4 id="org5f8c9c7"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgd2d9c9c" class="outline-4">
|
||||
<h4 id="orgd2d9c9c"><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="#org392e14d">3.2</a>.
|
||||
See section <a href="#orgf74157f">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org392e14d">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org945cca5">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org1b8497b">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org945cca5">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="#orgd6efc3d">5</a>.
|
||||
See section <a href="#org77dd8f1">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="#orgd6efc3d">5</a>.
|
||||
the current coordinates. See section <a href="#org77dd8f1">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5e2694" class="outline-2">
|
||||
<h2 id="orgd5e2694"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org4c53bfe" class="outline-2">
|
||||
<h2 id="org4c53bfe"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga6c8405" class="outline-3">
|
||||
<h3 id="orga6c8405"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org8ddd4be" class="outline-3">
|
||||
<h3 id="org8ddd4be"><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-org392e14d" class="outline-3">
|
||||
<h3 id="org392e14d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgf74157f" class="outline-3">
|
||||
<h3 id="orgf74157f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orge060967" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99e1627" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org945cca5" class="outline-3">
|
||||
<h3 id="org945cca5"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org1b8497b" class="outline-3">
|
||||
<h3 id="org1b8497b"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org6a75092" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2649af1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27da11b" class="outline-2">
|
||||
<h2 id="org27da11b"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org52d6956" class="outline-2">
|
||||
<h2 id="org52d6956"><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-org9b8b808" class="outline-3">
|
||||
<h3 id="org9b8b808"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org344c65e" class="outline-3">
|
||||
<h3 id="org344c65e"><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="orgef627ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2e8a662" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d33d56" class="outline-3">
|
||||
<h3 id="org6d33d56"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgecdc73c" class="outline-3">
|
||||
<h3 id="orgecdc73c"><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="org22deb82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org56c9101" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3242,12 +3242,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6efc3d" class="outline-2">
|
||||
<h2 id="orgd6efc3d"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org77dd8f1" class="outline-2">
|
||||
<h2 id="org77dd8f1"><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-orgffd133a" class="outline-3">
|
||||
<h3 id="orgffd133a"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org94e8a03" class="outline-3">
|
||||
<h3 id="org94e8a03"><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
|
||||
@ -3413,14 +3413,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c2cc61" class="outline-3">
|
||||
<h3 id="org1c2cc61"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org00f7c45" class="outline-3">
|
||||
<h3 id="org00f7c45"><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-org8ac7a82" class="outline-4">
|
||||
<h4 id="org8ac7a82"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org964c286" class="outline-4">
|
||||
<h4 id="org964c286"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org97dbce5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb5e8ffc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3660,10 +3660,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0946ac9" class="outline-4">
|
||||
<h4 id="org0946ac9"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1ffb198" class="outline-4">
|
||||
<h4 id="org1ffb198"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgff7656d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org22c35c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3821,8 +3821,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org30c6a36" class="outline-4">
|
||||
<h4 id="org30c6a36"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgb1193a7" class="outline-4">
|
||||
<h4 id="orgb1193a7"><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> (
|
||||
@ -3871,14 +3871,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb413cac" class="outline-3">
|
||||
<h3 id="orgb413cac"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgf7fafac" class="outline-3">
|
||||
<h3 id="orgf7fafac"><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-org11f7df7" class="outline-4">
|
||||
<h4 id="org11f7df7"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org172a807" class="outline-4">
|
||||
<h4 id="org172a807"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org14333f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c2c373" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4146,10 +4146,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47b8bf2" class="outline-4">
|
||||
<h4 id="org47b8bf2"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1420e50" class="outline-4">
|
||||
<h4 id="org1420e50"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org7fec46e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4548be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4308,8 +4308,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2b98700" class="outline-4">
|
||||
<h4 id="org2b98700"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org1cb6086" class="outline-4">
|
||||
<h4 id="org1cb6086"><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> (
|
||||
@ -4361,7 +4361,7 @@ 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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orgb2b7f96">-</a></li>
|
||||
<li><a href="#orgc14f780">1. Data types</a>
|
||||
<li><a href="#orgb916bb8">-</a></li>
|
||||
<li><a href="#org5fb3c06">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org8488ce0">1.1. Vector</a></li>
|
||||
<li><a href="#org405ab54">1.2. Matrix</a></li>
|
||||
<li><a href="#org12ce79f">1.3. Tensor</a></li>
|
||||
<li><a href="#orgcff1837">1.4. Reshaping</a>
|
||||
<li><a href="#org7f2594c">1.1. Vector</a></li>
|
||||
<li><a href="#org61f5c2c">1.2. Matrix</a></li>
|
||||
<li><a href="#org045e2c4">1.3. Tensor</a></li>
|
||||
<li><a href="#orgfa8f38d">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgf27e2b0">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgef68c77">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org8ffa7b7">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org2951a58">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge41b556">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgddbe391">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org285ba5d">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org881f985">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6187e7f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgcd27bd1">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb2d73eb">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org8f40974">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8381c16">1.5. Access macros</a></li>
|
||||
<li><a href="#org152398a">1.6. Set all elements</a>
|
||||
<li><a href="#orgd41f0f7">1.5. Access macros</a></li>
|
||||
<li><a href="#org4c03f4a">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org22b35b1">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4b877d0">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgea860bb">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org127c81c">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6c17609">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org9a74061">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea9db6d">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org657265e">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org38bb765">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org666bcb1">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org837d608">2. Matrix operations</a>
|
||||
<li><a href="#org418ff74">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgc524875">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgd2f348d">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org59329da">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgd188d67">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org006fa19">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orge5dece8">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgebb8319">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orge227cef">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org77a7ab3">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgd85fd7a">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org23f4e28">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgd77ed00">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb431f36">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgdf26275">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaea0906">3. Utilities</a></li>
|
||||
<li><a href="#org092c1c1">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2b7f96" class="outline-2">
|
||||
<h2 id="orgb2b7f96">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb2b7f96">
|
||||
<div id="outline-container-orgb916bb8" class="outline-2">
|
||||
<h2 id="orgb916bb8">-</h2>
|
||||
<div class="outline-text-2" id="text-orgb916bb8">
|
||||
<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-orgc14f780" class="outline-2">
|
||||
<h2 id="orgc14f780"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org5fb3c06" class="outline-2">
|
||||
<h2 id="org5fb3c06"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8488ce0" class="outline-3">
|
||||
<h3 id="org8488ce0"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org7f2594c" class="outline-3">
|
||||
<h3 id="org7f2594c"><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-org405ab54" class="outline-3">
|
||||
<h3 id="org405ab54"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org61f5c2c" class="outline-3">
|
||||
<h3 id="org61f5c2c"><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-org12ce79f" class="outline-3">
|
||||
<h3 id="org12ce79f"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org045e2c4" class="outline-3">
|
||||
<h3 id="org045e2c4"><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-orgcff1837" class="outline-3">
|
||||
<h3 id="orgcff1837"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgfa8f38d" class="outline-3">
|
||||
<h3 id="orgfa8f38d"><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-orgf27e2b0" class="outline-4">
|
||||
<h4 id="orgf27e2b0"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org285ba5d" class="outline-4">
|
||||
<h4 id="org285ba5d"><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-orgef68c77" class="outline-4">
|
||||
<h4 id="orgef68c77"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org881f985" class="outline-4">
|
||||
<h4 id="org881f985"><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-org8ffa7b7" class="outline-4">
|
||||
<h4 id="org8ffa7b7"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org6187e7f" class="outline-4">
|
||||
<h4 id="org6187e7f"><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-org2951a58" class="outline-4">
|
||||
<h4 id="org2951a58"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgcd27bd1" class="outline-4">
|
||||
<h4 id="orgcd27bd1"><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-orge41b556" class="outline-4">
|
||||
<h4 id="orge41b556"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgb2d73eb" class="outline-4">
|
||||
<h4 id="orgb2d73eb"><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-orgddbe391" class="outline-4">
|
||||
<h4 id="orgddbe391"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org8f40974" class="outline-4">
|
||||
<h4 id="org8f40974"><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-org8381c16" class="outline-3">
|
||||
<h3 id="org8381c16"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgd41f0f7" class="outline-3">
|
||||
<h3 id="orgd41f0f7"><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-org152398a" class="outline-3">
|
||||
<h3 id="org152398a"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org4c03f4a" class="outline-3">
|
||||
<h3 id="org4c03f4a"><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-org22b35b1" class="outline-4">
|
||||
<h4 id="org22b35b1"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org127c81c" class="outline-4">
|
||||
<h4 id="org127c81c"><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-org4b877d0" class="outline-4">
|
||||
<h4 id="org4b877d0"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org6c17609" class="outline-4">
|
||||
<h4 id="org6c17609"><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-orgea860bb" class="outline-4">
|
||||
<h4 id="orgea860bb"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org9a74061" class="outline-4">
|
||||
<h4 id="org9a74061"><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-orgea9db6d" class="outline-3">
|
||||
<h3 id="orgea9db6d"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org38bb765" class="outline-3">
|
||||
<h3 id="org38bb765"><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-org657265e" class="outline-3">
|
||||
<h3 id="org657265e"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org666bcb1" class="outline-3">
|
||||
<h3 id="org666bcb1"><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-org837d608" class="outline-2">
|
||||
<h2 id="org837d608"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org418ff74" class="outline-2">
|
||||
<h2 id="org418ff74"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc524875" class="outline-3">
|
||||
<h3 id="orgc524875"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orge5dece8" class="outline-3">
|
||||
<h3 id="orge5dece8"><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="orgc31db22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7161745" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2f348d" class="outline-3">
|
||||
<h3 id="orgd2f348d"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgebb8319" class="outline-3">
|
||||
<h3 id="orgebb8319"><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="org5e6eb0b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga367dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59329da" class="outline-3">
|
||||
<h3 id="org59329da"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orge227cef" class="outline-3">
|
||||
<h3 id="orge227cef"><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="org4170565" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb108cc0" 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-orgd188d67" class="outline-3">
|
||||
<h3 id="orgd188d67"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org77a7ab3" class="outline-3">
|
||||
<h3 id="org77a7ab3"><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="org1247a2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org155e407" 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-org006fa19" class="outline-3">
|
||||
<h3 id="org006fa19"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgd85fd7a" class="outline-3">
|
||||
<h3 id="orgd85fd7a"><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="orga2d90bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ff2913" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23f4e28" class="outline-4">
|
||||
<h4 id="org23f4e28"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgd77ed00" class="outline-4">
|
||||
<h4 id="orgd77ed00"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb431f36" class="outline-3">
|
||||
<h3 id="orgb431f36"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgdf26275" class="outline-3">
|
||||
<h3 id="orgdf26275"><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-orgaea0906" class="outline-2">
|
||||
<h2 id="orgaea0906"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org092c1c1" class="outline-2">
|
||||
<h2 id="org092c1c1"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orgcf398c0">1. Context handling</a>
|
||||
<li><a href="#org9a496fb">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org2281e1a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc6c8641">1.2. Creation</a></li>
|
||||
<li><a href="#orgf128d61">1.3. Locking</a></li>
|
||||
<li><a href="#org5b209c4">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org603cc10">1.5. Destroy</a></li>
|
||||
<li><a href="#org5908aa0">1.1. Data structure</a></li>
|
||||
<li><a href="#org7b82c01">1.2. Creation</a></li>
|
||||
<li><a href="#org285b592">1.3. Locking</a></li>
|
||||
<li><a href="#org39da0db">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org819f4a8">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf398c0" class="outline-2">
|
||||
<h2 id="orgcf398c0"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9a496fb" class="outline-2">
|
||||
<h2 id="org9a496fb"><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="orgc389690"><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="orgb630510"><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-org2281e1a" class="outline-3">
|
||||
<h3 id="org2281e1a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5908aa0" class="outline-3">
|
||||
<h3 id="org5908aa0"><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="#orgc6c8641"><code>qmckl_context_create</code></a> <a href="#org603cc10"><code>qmckl_context_destroy</code></a> and <a href="#org5b209c4"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org7b82c01"><code>qmckl_context_create</code></a> <a href="#org819f4a8"><code>qmckl_context_destroy</code></a> and <a href="#org39da0db"><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-orgc6c8641" class="outline-3">
|
||||
<h3 id="orgc6c8641"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org7b82c01" class="outline-3">
|
||||
<h3 id="org7b82c01"><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-orgf128d61" class="outline-3">
|
||||
<h3 id="orgf128d61"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org285b592" class="outline-3">
|
||||
<h3 id="org285b592"><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-org5b209c4" class="outline-3">
|
||||
<h3 id="org5b209c4"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org39da0db" class="outline-3">
|
||||
<h3 id="org39da0db"><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-org603cc10" class="outline-3">
|
||||
<h3 id="org603cc10"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org819f4a8" class="outline-3">
|
||||
<h3 id="org819f4a8"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orgcac2597">1. Context</a>
|
||||
<li><a href="#orgae2d172">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6eaa88f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb30b419">1.2. Access functions</a></li>
|
||||
<li><a href="#org4d1dd99">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd234879">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgbc48147">1.5. Test</a></li>
|
||||
<li><a href="#org0c6158f">1.1. Data structure</a></li>
|
||||
<li><a href="#org90a5798">1.2. Access functions</a></li>
|
||||
<li><a href="#org2535c64">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org31b34f1">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org1c8ccf0">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a3cb28">2. Computation</a>
|
||||
<li><a href="#org6232aad">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb86e634">2.1. Determinant matrix</a>
|
||||
<li><a href="#org62749bf">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbae209">2.1.1. Get</a></li>
|
||||
<li><a href="#orge1768a2">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbac92ae">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org62a633e">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5086d87">2.1.5. Test</a></li>
|
||||
<li><a href="#org3257946">2.1.1. Get</a></li>
|
||||
<li><a href="#org8497ecc">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5a183dd">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org61aa358">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2bb2a43">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2429e8">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org1a16349">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8d2ab9d">2.2.1. Get</a></li>
|
||||
<li><a href="#org68e5f2b">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf6f3160">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgead9417">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org3874830">2.2.1. Get</a></li>
|
||||
<li><a href="#org21be28f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd7d561f">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgae61c77">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-orgcac2597" class="outline-2">
|
||||
<h2 id="orgcac2597"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgae2d172" class="outline-2">
|
||||
<h2 id="orgae2d172"><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-org6eaa88f" class="outline-3">
|
||||
<h3 id="org6eaa88f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0c6158f" class="outline-3">
|
||||
<h3 id="org0c6158f"><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-orgb30b419" class="outline-3">
|
||||
<h3 id="orgb30b419"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org90a5798" class="outline-3">
|
||||
<h3 id="org90a5798"><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-org4d1dd99" class="outline-3">
|
||||
<h3 id="org4d1dd99"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2535c64" class="outline-3">
|
||||
<h3 id="org2535c64"><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-orgd234879" class="outline-3">
|
||||
<h3 id="orgd234879"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org31b34f1" class="outline-3">
|
||||
<h3 id="org31b34f1"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgbc48147" class="outline-3">
|
||||
<h3 id="orgbc48147"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org1c8ccf0" class="outline-3">
|
||||
<h3 id="org1c8ccf0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3a3cb28" class="outline-2">
|
||||
<h2 id="org3a3cb28"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6232aad" class="outline-2">
|
||||
<h2 id="org6232aad"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb86e634" class="outline-3">
|
||||
<h3 id="orgb86e634"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org62749bf" class="outline-3">
|
||||
<h3 id="org62749bf"><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-orgcbae209" class="outline-4">
|
||||
<h4 id="orgcbae209"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3257946" class="outline-4">
|
||||
<h4 id="org3257946"><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-orge1768a2" class="outline-4">
|
||||
<h4 id="orge1768a2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8497ecc" class="outline-4">
|
||||
<h4 id="org8497ecc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbac92ae" class="outline-4">
|
||||
<h4 id="orgbac92ae"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5a183dd" class="outline-4">
|
||||
<h4 id="org5a183dd"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org9e265cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3465c4" 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-org62a633e" class="outline-4">
|
||||
<h4 id="org62a633e"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org61aa358" class="outline-4">
|
||||
<h4 id="org61aa358"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgd1805a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd610968" 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-org5086d87" class="outline-4">
|
||||
<h4 id="org5086d87"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org2bb2a43" class="outline-4">
|
||||
<h4 id="org2bb2a43"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2429e8" class="outline-3">
|
||||
<h3 id="orgd2429e8"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org1a16349" class="outline-3">
|
||||
<h3 id="org1a16349"><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-org8d2ab9d" class="outline-4">
|
||||
<h4 id="org8d2ab9d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3874830" class="outline-4">
|
||||
<h4 id="org3874830"><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-org68e5f2b" class="outline-4">
|
||||
<h4 id="org68e5f2b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org21be28f" class="outline-4">
|
||||
<h4 id="org21be28f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6f3160" class="outline-4">
|
||||
<h4 id="orgf6f3160"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd7d561f" class="outline-4">
|
||||
<h4 id="orgd7d561f"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org57fe2ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78ac9b1" 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-orgead9417" class="outline-4">
|
||||
<h4 id="orgead9417"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgae61c77" class="outline-4">
|
||||
<h4 id="orgae61c77"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgddca13d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgafcf117" 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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#org2d7d07f">1. Squared distance</a>
|
||||
<li><a href="#org63116cf">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org20b2347">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org7cd29c9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org935d7f8">1.1.1. Performance</a></li>
|
||||
<li><a href="#org665d1a6">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf78c5a9">2. Distance</a>
|
||||
<li><a href="#orge198765">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org85d9d98">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgf7cd38f">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga82c820">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4d4ded6">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb227f6a">2.1.3. Source</a></li>
|
||||
<li><a href="#org2f69cc1">2.1.4. Performance</a></li>
|
||||
<li><a href="#org8f5928d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4257224">2.1.2. C header</a></li>
|
||||
<li><a href="#org112d4ab">2.1.3. Source</a></li>
|
||||
<li><a href="#orgea57727">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org544f280">3. Rescaled Distance</a>
|
||||
<li><a href="#orge94a1bf">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0db8fc6">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgb4d5524">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb597d0c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7b12be7">3.1.2. C header</a></li>
|
||||
<li><a href="#org88439c4">3.1.3. Source</a></li>
|
||||
<li><a href="#org8ed31dc">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc7b194e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org9ffab2c">3.1.2. C header</a></li>
|
||||
<li><a href="#org68f39e3">3.1.3. Source</a></li>
|
||||
<li><a href="#orgb5ace11">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e9b531">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org90411a8">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4d2d5d">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org02fbb80">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d7d07f" class="outline-2">
|
||||
<h2 id="org2d7d07f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org63116cf" class="outline-2">
|
||||
<h2 id="org63116cf"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org20b2347" class="outline-3">
|
||||
<h3 id="org20b2347"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org7cd29c9" class="outline-3">
|
||||
<h3 id="org7cd29c9"><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="org94dba9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7969f20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org935d7f8" class="outline-4">
|
||||
<h4 id="org935d7f8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org665d1a6" class="outline-4">
|
||||
<h4 id="org665d1a6"><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-orgf78c5a9" class="outline-2">
|
||||
<h2 id="orgf78c5a9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge198765" class="outline-2">
|
||||
<h2 id="orge198765"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org85d9d98" class="outline-3">
|
||||
<h3 id="org85d9d98"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgf7cd38f" class="outline-3">
|
||||
<h3 id="orgf7cd38f"><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="org2b3993d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgade896d" 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-orga82c820" class="outline-4">
|
||||
<h4 id="orga82c820"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8f5928d" class="outline-4">
|
||||
<h4 id="org8f5928d"><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-org4d4ded6" class="outline-4">
|
||||
<h4 id="org4d4ded6"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4257224" class="outline-4">
|
||||
<h4 id="org4257224"><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-orgb227f6a" class="outline-4">
|
||||
<h4 id="orgb227f6a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org112d4ab" class="outline-4">
|
||||
<h4 id="org112d4ab"><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-org2f69cc1" class="outline-4">
|
||||
<h4 id="org2f69cc1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgea57727" class="outline-4">
|
||||
<h4 id="orgea57727"><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-org544f280" class="outline-2">
|
||||
<h2 id="org544f280"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orge94a1bf" class="outline-2">
|
||||
<h2 id="orge94a1bf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0db8fc6" class="outline-3">
|
||||
<h3 id="org0db8fc6"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgb4d5524" class="outline-3">
|
||||
<h3 id="orgb4d5524"><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="orga9c8e46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16b614a" 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-orgb597d0c" class="outline-4">
|
||||
<h4 id="orgb597d0c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc7b194e" class="outline-4">
|
||||
<h4 id="orgc7b194e"><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-org7b12be7" class="outline-4">
|
||||
<h4 id="org7b12be7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9ffab2c" class="outline-4">
|
||||
<h4 id="org9ffab2c"><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-org88439c4" class="outline-4">
|
||||
<h4 id="org88439c4"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org68f39e3" class="outline-4">
|
||||
<h4 id="org68f39e3"><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-org8ed31dc" class="outline-4">
|
||||
<h4 id="org8ed31dc"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb5ace11" class="outline-4">
|
||||
<h4 id="orgb5ace11"><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-org7e9b531" class="outline-2">
|
||||
<h2 id="org7e9b531"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org90411a8" class="outline-2">
|
||||
<h2 id="org90411a8"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf4d2d5d" class="outline-3">
|
||||
<h3 id="orgf4d2d5d"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org02fbb80" class="outline-3">
|
||||
<h3 id="org02fbb80"><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="org8da3cb8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5556bd4" 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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#org9f8cfb1">1. Context</a>
|
||||
<li><a href="#org455805c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge6c9e2e">1.1. Data structure</a></li>
|
||||
<li><a href="#org1ec05f6">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org16970bc">1.3. Access functions</a>
|
||||
<li><a href="#org2829280">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc8ad424">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org451f09a">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org069effd">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org8d5dc04">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org105bd70">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org1e7188b">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org59841ae">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org9eb76ec">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29353ba">1.4. Test</a></li>
|
||||
<li><a href="#org05d5121">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37cc037">2. Computation</a>
|
||||
<li><a href="#orgcab52a9">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0894f33">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org594c275">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3ad7af7">2.1.1. Get</a></li>
|
||||
<li><a href="#orgec207f3">2.1.2. Compute</a></li>
|
||||
<li><a href="#org21a4291">2.1.3. Test</a></li>
|
||||
<li><a href="#org4bf6f50">2.1.1. Get</a></li>
|
||||
<li><a href="#org9dc9c4c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org006dfa8">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org375620e">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org7329336">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6073234">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc4b29a9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7a4ea1e">2.2.3. Test</a></li>
|
||||
<li><a href="#org2410792">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbf81ea6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4696a1d">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4637717">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org4fa2370">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0f66865">2.3.1. Get</a></li>
|
||||
<li><a href="#org32cc337">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgd9da385">2.3.3. Test</a></li>
|
||||
<li><a href="#orgae51282">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc09e9c2">2.3.2. Compute</a></li>
|
||||
<li><a href="#org3995374">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1b3ad7">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org448e803">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0d76695">2.4.1. Get</a></li>
|
||||
<li><a href="#org81dbaa0">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga25c9f7">2.4.3. Test</a></li>
|
||||
<li><a href="#org4c791a0">2.4.1. Get</a></li>
|
||||
<li><a href="#org44a0bb9">2.4.2. Compute</a></li>
|
||||
<li><a href="#org21bd699">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76c171d">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgcdb8c00">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f8cfb1" class="outline-2">
|
||||
<h2 id="org9f8cfb1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org455805c" class="outline-2">
|
||||
<h2 id="org455805c"><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-orge6c9e2e" class="outline-3">
|
||||
<h3 id="orge6c9e2e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2829280" class="outline-3">
|
||||
<h3 id="org2829280"><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-org1ec05f6" class="outline-3">
|
||||
<h3 id="org1ec05f6"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc8ad424" class="outline-3">
|
||||
<h3 id="orgc8ad424"><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-org16970bc" class="outline-3">
|
||||
<h3 id="org16970bc"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org451f09a" class="outline-3">
|
||||
<h3 id="org451f09a"><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-org069effd" class="outline-4">
|
||||
<h4 id="org069effd"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org1e7188b" class="outline-4">
|
||||
<h4 id="org1e7188b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d5dc04" class="outline-4">
|
||||
<h4 id="org8d5dc04"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org59841ae" class="outline-4">
|
||||
<h4 id="org59841ae"><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-org105bd70" class="outline-4">
|
||||
<h4 id="org105bd70"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org9eb76ec" class="outline-4">
|
||||
<h4 id="org9eb76ec"><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-org29353ba" class="outline-3">
|
||||
<h3 id="org29353ba"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org05d5121" class="outline-3">
|
||||
<h3 id="org05d5121"><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-org37cc037" class="outline-2">
|
||||
<h2 id="org37cc037"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcab52a9" class="outline-2">
|
||||
<h2 id="orgcab52a9"><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-org0894f33" class="outline-3">
|
||||
<h3 id="org0894f33"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org594c275" class="outline-3">
|
||||
<h3 id="org594c275"><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-org3ad7af7" class="outline-4">
|
||||
<h4 id="org3ad7af7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4bf6f50" class="outline-4">
|
||||
<h4 id="org4bf6f50"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec207f3" class="outline-4">
|
||||
<h4 id="orgec207f3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9dc9c4c" class="outline-4">
|
||||
<h4 id="org9dc9c4c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org5b95b49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ef9bda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21a4291" class="outline-4">
|
||||
<h4 id="org21a4291"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org006dfa8" class="outline-4">
|
||||
<h4 id="org006dfa8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org375620e" class="outline-3">
|
||||
<h3 id="org375620e"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org7329336" class="outline-3">
|
||||
<h3 id="org7329336"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6073234" class="outline-4">
|
||||
<h4 id="org6073234"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2410792" class="outline-4">
|
||||
<h4 id="org2410792"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4b29a9" class="outline-4">
|
||||
<h4 id="orgc4b29a9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbf81ea6" class="outline-4">
|
||||
<h4 id="orgbf81ea6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0b10609" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31536ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a4ea1e" class="outline-4">
|
||||
<h4 id="org7a4ea1e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4696a1d" class="outline-4">
|
||||
<h4 id="org4696a1d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4637717" class="outline-3">
|
||||
<h3 id="org4637717"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4fa2370" class="outline-3">
|
||||
<h3 id="org4fa2370"><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-org0f66865" class="outline-4">
|
||||
<h4 id="org0f66865"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgae51282" class="outline-4">
|
||||
<h4 id="orgae51282"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32cc337" class="outline-4">
|
||||
<h4 id="org32cc337"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc09e9c2" class="outline-4">
|
||||
<h4 id="orgc09e9c2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org267ce0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge94d386" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9da385" class="outline-4">
|
||||
<h4 id="orgd9da385"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org3995374" class="outline-4">
|
||||
<h4 id="org3995374"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1b3ad7" class="outline-3">
|
||||
<h3 id="orgd1b3ad7"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org448e803" class="outline-3">
|
||||
<h3 id="org448e803"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d76695" class="outline-4">
|
||||
<h4 id="org0d76695"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org4c791a0" class="outline-4">
|
||||
<h4 id="org4c791a0"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org81dbaa0" class="outline-4">
|
||||
<h4 id="org81dbaa0"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org44a0bb9" class="outline-4">
|
||||
<h4 id="org44a0bb9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org8726ad7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4029243" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga25c9f7" class="outline-4">
|
||||
<h4 id="orga25c9f7"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org21bd699" class="outline-4">
|
||||
<h4 id="org21bd699"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76c171d" class="outline-3">
|
||||
<h3 id="org76c171d"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgcdb8c00" class="outline-3">
|
||||
<h3 id="orgcdb8c00"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orgf83c839">-</a></li>
|
||||
<li><a href="#orgcdf8fd0">1. Decoding errors</a></li>
|
||||
<li><a href="#org3597000">2. Data structure in context</a></li>
|
||||
<li><a href="#orgadd0e83">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1dfc616">4. Get the error</a></li>
|
||||
<li><a href="#org86c8c7d">5. Failing</a></li>
|
||||
<li><a href="#org9e9f757">6. Last error</a>
|
||||
<li><a href="#org3d3e5dd">-</a></li>
|
||||
<li><a href="#orgebb3fde">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf3a0b14">2. Data structure in context</a></li>
|
||||
<li><a href="#org8dde24f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org974673d">4. Get the error</a></li>
|
||||
<li><a href="#org128b148">5. Failing</a></li>
|
||||
<li><a href="#orgb5511c3">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org0190942">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgac9f858">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd90433d">7. Helper functions for debugging</a>
|
||||
<li><a href="#org4a6e91f">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org1a69c93">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2e0b5c5">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf83c839" class="outline-2">
|
||||
<h2 id="orgf83c839">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf83c839">
|
||||
<div id="outline-container-org3d3e5dd" class="outline-2">
|
||||
<h2 id="org3d3e5dd">-</h2>
|
||||
<div class="outline-text-2" id="text-org3d3e5dd">
|
||||
<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="org2d4105a"><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="org6852101"><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="org0fa1cbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb9cfccd" 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-orgcdf8fd0" class="outline-2">
|
||||
<h2 id="orgcdf8fd0"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgebb3fde" class="outline-2">
|
||||
<h2 id="orgebb3fde"><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-org3597000" class="outline-2">
|
||||
<h2 id="org3597000"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgf3a0b14" class="outline-2">
|
||||
<h2 id="orgf3a0b14"><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-orgadd0e83" class="outline-2">
|
||||
<h2 id="orgadd0e83"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org8dde24f" class="outline-2">
|
||||
<h2 id="org8dde24f"><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-org1dfc616" class="outline-2">
|
||||
<h2 id="org1dfc616"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org974673d" class="outline-2">
|
||||
<h2 id="org974673d"><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-org86c8c7d" class="outline-2">
|
||||
<h2 id="org86c8c7d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org128b148" class="outline-2">
|
||||
<h2 id="org128b148"><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-org9e9f757" class="outline-2">
|
||||
<h2 id="org9e9f757"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orgb5511c3" class="outline-2">
|
||||
<h2 id="orgb5511c3"><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-org0190942" class="outline-3">
|
||||
<h3 id="org0190942"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgac9f858" class="outline-3">
|
||||
<h3 id="orgac9f858"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd90433d" class="outline-2">
|
||||
<h2 id="orgd90433d"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org4a6e91f" class="outline-2">
|
||||
<h2 id="org4a6e91f"><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-org1a69c93" class="outline-3">
|
||||
<h3 id="org1a69c93"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2e0b5c5" class="outline-3">
|
||||
<h3 id="org2e0b5c5"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orga656e04">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org64b179a">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orga988363">1.1. Python</a></li>
|
||||
<li><a href="#org41c663a">1.2. C</a></li>
|
||||
<li><a href="#orgefb2dd6">1.3. Fortran</a></li>
|
||||
<li><a href="#orga5e5629">1.1. Python</a></li>
|
||||
<li><a href="#org1579d05">1.2. C</a></li>
|
||||
<li><a href="#org5092e69">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2fa9eed">2. Fortran</a>
|
||||
<li><a href="#org1686082">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org3a3e8d4">2.1. Checking errors</a></li>
|
||||
<li><a href="#org5287f00">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgbbae3f0">2.1. Checking errors</a></li>
|
||||
<li><a href="#org8bd1ae6">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga656e04" class="outline-2">
|
||||
<h2 id="orga656e04"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org64b179a" class="outline-2">
|
||||
<h2 id="org64b179a"><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-orga988363" class="outline-3">
|
||||
<h3 id="orga988363"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orga5e5629" class="outline-3">
|
||||
<h3 id="orga5e5629"><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-org41c663a" class="outline-3">
|
||||
<h3 id="org41c663a"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org1579d05" class="outline-3">
|
||||
<h3 id="org1579d05"><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-orgefb2dd6" class="outline-3">
|
||||
<h3 id="orgefb2dd6"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org5092e69" class="outline-3">
|
||||
<h3 id="org5092e69"><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-org2fa9eed" class="outline-2">
|
||||
<h2 id="org2fa9eed"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org1686082" class="outline-2">
|
||||
<h2 id="org1686082"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3a3e8d4" class="outline-3">
|
||||
<h3 id="org3a3e8d4"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgbbae3f0" class="outline-3">
|
||||
<h3 id="orgbbae3f0"><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="org080b462"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org905b95e"><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-org5287f00" class="outline-3">
|
||||
<h3 id="org5287f00"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org8bd1ae6" class="outline-3">
|
||||
<h3 id="org8bd1ae6"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orgea757cc">1. Context</a>
|
||||
<li><a href="#org311d31a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2c99b8c">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ae92fe">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf9cd484">1.1. Data structure</a></li>
|
||||
<li><a href="#org0987d42">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org45f431a">2. Computation</a>
|
||||
<li><a href="#org9448265">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7619ad">2.1. Kinetic energy</a>
|
||||
<li><a href="#org10f22de">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org68d6a20">2.1.1. Get</a></li>
|
||||
<li><a href="#org283b015">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd898399">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org4686e90">2.1.4. Test</a></li>
|
||||
<li><a href="#orga8b1967">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd1cc581">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge8f12af">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfc70182">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org53a837f">2.2. Potential energy</a>
|
||||
<li><a href="#orgfbb5f28">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgec01459">2.2.1. Get</a></li>
|
||||
<li><a href="#org8ec6069">2.2.2. Provide</a></li>
|
||||
<li><a href="#org478fa55">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org267d0d9">2.2.4. Test</a></li>
|
||||
<li><a href="#org95664e5">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ea1b21">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgffc5b6d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4a8017c">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org03fbb70">2.3. Local energy</a>
|
||||
<li><a href="#orgb3f2057">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9a67a36">2.3.1. Get</a></li>
|
||||
<li><a href="#org0834112">2.3.2. Provide</a></li>
|
||||
<li><a href="#org3db9ac4">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org9cf2f1f">2.3.4. Test</a></li>
|
||||
<li><a href="#org6d815e5">2.3.1. Get</a></li>
|
||||
<li><a href="#org3c77e59">2.3.2. Provide</a></li>
|
||||
<li><a href="#org76601b5">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge4bf0d0">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76584e3">2.4. Drift vector</a>
|
||||
<li><a href="#orga7b9b06">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orga7b0a74">2.4.1. Get</a></li>
|
||||
<li><a href="#org31b90fa">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc4271dd">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org80782c2">2.4.4. Test</a></li>
|
||||
<li><a href="#org6249857">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb4860d0">2.4.2. Provide</a></li>
|
||||
<li><a href="#orga556da2">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org2b229ab">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-orgea757cc" class="outline-2">
|
||||
<h2 id="orgea757cc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org311d31a" class="outline-2">
|
||||
<h2 id="org311d31a"><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-org2c99b8c" class="outline-3">
|
||||
<h3 id="org2c99b8c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf9cd484" class="outline-3">
|
||||
<h3 id="orgf9cd484"><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-org6ae92fe" class="outline-3">
|
||||
<h3 id="org6ae92fe"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0987d42" class="outline-3">
|
||||
<h3 id="org0987d42"><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-org45f431a" class="outline-2">
|
||||
<h2 id="org45f431a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9448265" class="outline-2">
|
||||
<h2 id="org9448265"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc7619ad" class="outline-3">
|
||||
<h3 id="orgc7619ad"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org10f22de" class="outline-3">
|
||||
<h3 id="org10f22de"><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-org68d6a20" class="outline-4">
|
||||
<h4 id="org68d6a20"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga8b1967" class="outline-4">
|
||||
<h4 id="orga8b1967"><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-org283b015" class="outline-4">
|
||||
<h4 id="org283b015"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd1cc581" class="outline-4">
|
||||
<h4 id="orgd1cc581"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd898399" class="outline-4">
|
||||
<h4 id="orgd898399"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orge8f12af" class="outline-4">
|
||||
<h4 id="orge8f12af"><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="org7e2f6b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org286fb05" 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-org4686e90" class="outline-4">
|
||||
<h4 id="org4686e90"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfc70182" class="outline-4">
|
||||
<h4 id="orgfc70182"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org53a837f" class="outline-3">
|
||||
<h3 id="org53a837f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgfbb5f28" class="outline-3">
|
||||
<h3 id="orgfbb5f28"><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-orgec01459" class="outline-4">
|
||||
<h4 id="orgec01459"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org95664e5" class="outline-4">
|
||||
<h4 id="org95664e5"><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-org8ec6069" class="outline-4">
|
||||
<h4 id="org8ec6069"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org9ea1b21" class="outline-4">
|
||||
<h4 id="org9ea1b21"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org478fa55" class="outline-4">
|
||||
<h4 id="org478fa55"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgffc5b6d" class="outline-4">
|
||||
<h4 id="orgffc5b6d"><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="orgbaefefd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdd97ba8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org267d0d9" class="outline-4">
|
||||
<h4 id="org267d0d9"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org4a8017c" class="outline-4">
|
||||
<h4 id="org4a8017c"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org03fbb70" class="outline-3">
|
||||
<h3 id="org03fbb70"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgb3f2057" class="outline-3">
|
||||
<h3 id="orgb3f2057"><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-org9a67a36" class="outline-4">
|
||||
<h4 id="org9a67a36"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6d815e5" class="outline-4">
|
||||
<h4 id="org6d815e5"><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-org0834112" class="outline-4">
|
||||
<h4 id="org0834112"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3c77e59" class="outline-4">
|
||||
<h4 id="org3c77e59"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3db9ac4" class="outline-4">
|
||||
<h4 id="org3db9ac4"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org76601b5" class="outline-4">
|
||||
<h4 id="org76601b5"><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="org3cc28b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org058007e" 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-org9cf2f1f" class="outline-4">
|
||||
<h4 id="org9cf2f1f"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orge4bf0d0" class="outline-4">
|
||||
<h4 id="orge4bf0d0"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org76584e3" class="outline-3">
|
||||
<h3 id="org76584e3"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orga7b9b06" class="outline-3">
|
||||
<h3 id="orga7b9b06"><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-orga7b0a74" class="outline-4">
|
||||
<h4 id="orga7b0a74"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6249857" class="outline-4">
|
||||
<h4 id="org6249857"><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-org31b90fa" class="outline-4">
|
||||
<h4 id="org31b90fa"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb4860d0" class="outline-4">
|
||||
<h4 id="orgb4860d0"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4271dd" class="outline-4">
|
||||
<h4 id="orgc4271dd"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orga556da2" class="outline-4">
|
||||
<h4 id="orga556da2"><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="orgf9f1381" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9aeb0b1" 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-org80782c2" class="outline-4">
|
||||
<h4 id="org80782c2"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org2b229ab" class="outline-4">
|
||||
<h4 id="org2b229ab"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<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="#org40a32b5">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9368930">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3389197">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9356d15">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgcf09fbe">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge35a188">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1a6865b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgcfdedfc">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40a32b5" class="outline-2">
|
||||
<h2 id="org40a32b5"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgcf09fbe" class="outline-2">
|
||||
<h2 id="orgcf09fbe"><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-org9368930" class="outline-2">
|
||||
<h2 id="org9368930"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orge35a188" class="outline-2">
|
||||
<h2 id="orge35a188"><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-org3389197" class="outline-2">
|
||||
<h2 id="org3389197"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1a6865b" class="outline-2">
|
||||
<h2 id="org1a6865b"><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-org9356d15" class="outline-2">
|
||||
<h2 id="org9356d15"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgcfdedfc" class="outline-2">
|
||||
<h2 id="orgcfdedfc"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#org6816eec">1. Context</a>
|
||||
<li><a href="#orgcd102d9">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7745a42">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb7d39ad">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org3f3b495">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgbdf4b36">1.4. Access functions</a>
|
||||
<li><a href="#org94ecdae">1.1. Data structure</a></li>
|
||||
<li><a href="#org443437c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc0be4fb">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org7e96d36">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf268b5d">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orga4773f7">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbaf2c57">1.5. Update</a>
|
||||
<li><a href="#org6633471">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orge361e1b">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orga82ef6c">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8d6aee">2. Computation</a>
|
||||
<li><a href="#org3545d5e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0d9bc21">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org1bb0e2d">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgcce8dd6">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgf246ced">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4b7d2b3">2.2.1. Get</a></li>
|
||||
<li><a href="#org8937f1b">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7257447">2.2.3. Compute</a></li>
|
||||
<li><a href="#org562e9ea">2.2.4. HPC version</a>
|
||||
<li><a href="#org3998c3d">2.2.1. Get</a></li>
|
||||
<li><a href="#org5e2ed23">2.2.2. Provide</a></li>
|
||||
<li><a href="#org08d70a7">2.2.3. Compute</a></li>
|
||||
<li><a href="#org24307b4">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org2f7f387">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgbcaa1fb">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org8d41cbb">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org9965849">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5c42c5">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgbabc72c">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6cb111">2.3.1. Get</a></li>
|
||||
<li><a href="#org14c9fa0">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5c2b703">2.3.3. Compute</a></li>
|
||||
<li><a href="#org342402c">2.3.1. Get</a></li>
|
||||
<li><a href="#orgce0e80a">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge05abd9">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org876d5e6">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org03bc773">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orge6098ac">2.4.1. Compute</a></li>
|
||||
<li><a href="#org120a142">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org093c98b">2.4.1. Compute</a></li>
|
||||
<li><a href="#org3d0c652">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4683133">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org72e0ed9">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org72e7526">2.5.1. Compute</a></li>
|
||||
<li><a href="#org94ce164">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org58e11ff">2.5.1. Compute</a></li>
|
||||
<li><a href="#org1dbc8f0">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee4980f">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org8fdfc08">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgedc91ca">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org795517e">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4815a8f">2.7. Test</a></li>
|
||||
<li><a href="#org9bb42cb">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6816eec" class="outline-2">
|
||||
<h2 id="org6816eec"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcd102d9" class="outline-2">
|
||||
<h2 id="orgcd102d9"><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-org7745a42" class="outline-3">
|
||||
<h3 id="org7745a42"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org94ecdae" class="outline-3">
|
||||
<h3 id="org94ecdae"><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-orgb7d39ad" class="outline-3">
|
||||
<h3 id="orgb7d39ad"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org443437c" class="outline-3">
|
||||
<h3 id="org443437c"><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-org3f3b495" class="outline-3">
|
||||
<h3 id="org3f3b495"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgc0be4fb" class="outline-3">
|
||||
<h3 id="orgc0be4fb"><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-orgbdf4b36" class="outline-3">
|
||||
<h3 id="orgbdf4b36"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org7e96d36" class="outline-3">
|
||||
<h3 id="org7e96d36"><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-orgf268b5d" class="outline-4">
|
||||
<h4 id="orgf268b5d"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orga4773f7" class="outline-4">
|
||||
<h4 id="orga4773f7"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbaf2c57" class="outline-3">
|
||||
<h3 id="orgbaf2c57"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org6633471" class="outline-3">
|
||||
<h3 id="org6633471"><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-orge361e1b" class="outline-4">
|
||||
<h4 id="orge361e1b"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orga82ef6c" class="outline-4">
|
||||
<h4 id="orga82ef6c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8d6aee" class="outline-2">
|
||||
<h2 id="orgd8d6aee"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3545d5e" class="outline-2">
|
||||
<h2 id="org3545d5e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0d9bc21" class="outline-3">
|
||||
<h3 id="org0d9bc21"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgcce8dd6" class="outline-3">
|
||||
<h3 id="orgcce8dd6"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org1bb0e2d" class="outline-3">
|
||||
<h3 id="org1bb0e2d"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgf246ced" class="outline-3">
|
||||
<h3 id="orgf246ced"><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-org4b7d2b3" class="outline-4">
|
||||
<h4 id="org4b7d2b3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3998c3d" class="outline-4">
|
||||
<h4 id="org3998c3d"><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-org8937f1b" class="outline-4">
|
||||
<h4 id="org8937f1b"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org5e2ed23" class="outline-4">
|
||||
<h4 id="org5e2ed23"><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-org7257447" class="outline-4">
|
||||
<h4 id="org7257447"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org08d70a7" class="outline-4">
|
||||
<h4 id="org08d70a7"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgcc31a1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b59726" 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-org562e9ea" class="outline-4">
|
||||
<h4 id="org562e9ea"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org24307b4" class="outline-4">
|
||||
<h4 id="org24307b4"><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-org2f7f387" class="outline-5">
|
||||
<h5 id="org2f7f387"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org8d41cbb" class="outline-5">
|
||||
<h5 id="org8d41cbb"><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-orgbcaa1fb" class="outline-5">
|
||||
<h5 id="orgbcaa1fb"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org9965849" class="outline-5">
|
||||
<h5 id="org9965849"><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-orgb5c42c5" class="outline-3">
|
||||
<h3 id="orgb5c42c5"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgbabc72c" class="outline-3">
|
||||
<h3 id="orgbabc72c"><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-orgb6cb111" class="outline-4">
|
||||
<h4 id="orgb6cb111"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org342402c" class="outline-4">
|
||||
<h4 id="org342402c"><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-org14c9fa0" class="outline-4">
|
||||
<h4 id="org14c9fa0"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgce0e80a" class="outline-4">
|
||||
<h4 id="orgce0e80a"><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-org5c2b703" class="outline-4">
|
||||
<h4 id="org5c2b703"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orge05abd9" class="outline-4">
|
||||
<h4 id="orge05abd9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orgf518453" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a4852f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1478,14 +1478,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org876d5e6" class="outline-3">
|
||||
<h3 id="org876d5e6"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org03bc773" class="outline-3">
|
||||
<h3 id="org03bc773"><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-orge6098ac" class="outline-4">
|
||||
<h4 id="orge6098ac"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org093c98b" class="outline-4">
|
||||
<h4 id="org093c98b"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgf35f727" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16e4ffa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1724,8 +1724,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org120a142" class="outline-4">
|
||||
<h4 id="org120a142"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org3d0c652" class="outline-4">
|
||||
<h4 id="org3d0c652"><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
|
||||
@ -1863,14 +1863,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4683133" class="outline-3">
|
||||
<h3 id="org4683133"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org72e0ed9" class="outline-3">
|
||||
<h3 id="org72e0ed9"><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-org72e7526" class="outline-4">
|
||||
<h4 id="org72e7526"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org58e11ff" class="outline-4">
|
||||
<h4 id="org58e11ff"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org9ba416f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgecad202" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2166,8 +2166,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94ce164" class="outline-4">
|
||||
<h4 id="org94ce164"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org1dbc8f0" class="outline-4">
|
||||
<h4 id="org1dbc8f0"><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
|
||||
@ -2366,8 +2366,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee4980f" class="outline-3">
|
||||
<h3 id="orgee4980f"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org8fdfc08" class="outline-3">
|
||||
<h3 id="org8fdfc08"><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
|
||||
@ -2384,19 +2384,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedc91ca" class="outline-4">
|
||||
<h4 id="orgedc91ca"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org795517e" class="outline-4">
|
||||
<h4 id="org795517e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4815a8f" class="outline-3">
|
||||
<h3 id="org4815a8f"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org9bb42cb" class="outline-3">
|
||||
<h3 id="org9bb42cb"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<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="#org67f482a">1. Context</a>
|
||||
<li><a href="#org97984c0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge27ba02">1.1. Data structure</a></li>
|
||||
<li><a href="#org84bdd75">1.2. Access functions</a></li>
|
||||
<li><a href="#orga42f2ef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgad7bc1a">1.4. Test</a></li>
|
||||
<li><a href="#orge52a8ca">1.1. Data structure</a></li>
|
||||
<li><a href="#org524ae15">1.2. Access functions</a></li>
|
||||
<li><a href="#org0142783">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2056993">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4c30e7">2. Computation</a>
|
||||
<li><a href="#orga62decc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7c9e589">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org97227eb">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc460abe">2.1.1. Get</a></li>
|
||||
<li><a href="#org3e32cea">2.1.2. Compute</a></li>
|
||||
<li><a href="#org347c414">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd7d7c3f">2.1.1. Get</a></li>
|
||||
<li><a href="#org0eafe23">2.1.2. Compute</a></li>
|
||||
<li><a href="#org875e97d">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3841590">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgf1254ef">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4d0afc8">2.2.1. Get</a></li>
|
||||
<li><a href="#org8914099">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2e1ca6d">2.2.3. Test</a></li>
|
||||
<li><a href="#orgb896909">2.2.1. Get</a></li>
|
||||
<li><a href="#org56ce944">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7628143">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-org67f482a" class="outline-2">
|
||||
<h2 id="org67f482a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org97984c0" class="outline-2">
|
||||
<h2 id="org97984c0"><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-orge27ba02" class="outline-3">
|
||||
<h3 id="orge27ba02"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge52a8ca" class="outline-3">
|
||||
<h3 id="orge52a8ca"><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-org84bdd75" class="outline-3">
|
||||
<h3 id="org84bdd75"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org524ae15" class="outline-3">
|
||||
<h3 id="org524ae15"><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-orga42f2ef" class="outline-3">
|
||||
<h3 id="orga42f2ef"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0142783" class="outline-3">
|
||||
<h3 id="org0142783"><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-orgad7bc1a" class="outline-3">
|
||||
<h3 id="orgad7bc1a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2056993" class="outline-3">
|
||||
<h3 id="org2056993"><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-orgc4c30e7" class="outline-2">
|
||||
<h2 id="orgc4c30e7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga62decc" class="outline-2">
|
||||
<h2 id="orga62decc"><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-org7c9e589" class="outline-3">
|
||||
<h3 id="org7c9e589"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org97227eb" class="outline-3">
|
||||
<h3 id="org97227eb"><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-orgc460abe" class="outline-4">
|
||||
<h4 id="orgc460abe"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd7d7c3f" class="outline-4">
|
||||
<h4 id="orgd7d7c3f"><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-org3e32cea" class="outline-4">
|
||||
<h4 id="org3e32cea"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org0eafe23" class="outline-4">
|
||||
<h4 id="org0eafe23"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgad01f19" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4f5a964" 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-org347c414" class="outline-4">
|
||||
<h4 id="org347c414"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org875e97d" class="outline-4">
|
||||
<h4 id="org875e97d"><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-org3841590" class="outline-3">
|
||||
<h3 id="org3841590"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgf1254ef" class="outline-3">
|
||||
<h3 id="orgf1254ef"><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-org4d0afc8" class="outline-4">
|
||||
<h4 id="org4d0afc8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb896909" class="outline-4">
|
||||
<h4 id="orgb896909"><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-org8914099" class="outline-4">
|
||||
<h4 id="org8914099"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org56ce944" class="outline-4">
|
||||
<h4 id="org56ce944"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org61c859a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdda50e3" 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-org2e1ca6d" class="outline-4">
|
||||
<h4 id="org2e1ca6d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7628143" class="outline-4">
|
||||
<h4 id="org7628143"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<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="#org9df0ae8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga8790a6">2. Precision</a></li>
|
||||
<li><a href="#orgbf243de">3. Range</a></li>
|
||||
<li><a href="#orgb2f3d81">4. Helper functions</a>
|
||||
<li><a href="#orgb30e395">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcf5bcde">2. Precision</a></li>
|
||||
<li><a href="#org014ccf1">3. Range</a></li>
|
||||
<li><a href="#orgc049f07">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org241634c">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgcf22bc1">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org9031ab2">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgf38c4fb">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6daeef5">5. Approximate functions</a>
|
||||
<li><a href="#org15848f9">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0d2fc97">5.1. Exponential</a></li>
|
||||
<li><a href="#org4fef8d9">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-org9df0ae8" class="outline-2">
|
||||
<h2 id="org9df0ae8"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb30e395" class="outline-2">
|
||||
<h2 id="orgb30e395"><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="orgb0c2552" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b6b858" 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-orga8790a6" class="outline-2">
|
||||
<h2 id="orga8790a6"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgcf5bcde" class="outline-2">
|
||||
<h2 id="orgcf5bcde"><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-orgbf243de" class="outline-2">
|
||||
<h2 id="orgbf243de"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org014ccf1" class="outline-2">
|
||||
<h2 id="org014ccf1"><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-orgb2f3d81" class="outline-2">
|
||||
<h2 id="orgb2f3d81"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgc049f07" class="outline-2">
|
||||
<h2 id="orgc049f07"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org241634c" class="outline-3">
|
||||
<h3 id="org241634c"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org9031ab2" class="outline-3">
|
||||
<h3 id="org9031ab2"><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-orgcf22bc1" class="outline-3">
|
||||
<h3 id="orgcf22bc1"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orgf38c4fb" class="outline-3">
|
||||
<h3 id="orgf38c4fb"><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-org6daeef5" class="outline-2">
|
||||
<h2 id="org6daeef5"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org15848f9" class="outline-2">
|
||||
<h2 id="org15848f9"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org0d2fc97" class="outline-3">
|
||||
<h3 id="org0d2fc97"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org4fef8d9" class="outline-3">
|
||||
<h3 id="org4fef8d9"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:38 -->
|
||||
<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="#orgf9584da">1. Context</a>
|
||||
<li><a href="#org2fedf3a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgec72b23">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbaff22e">1.2. Access functions</a>
|
||||
<li><a href="#org8a89d58">1.1. Data structure</a></li>
|
||||
<li><a href="#orgda224d2">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4a6765">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgcc158c4">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org0ab027f">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgea48554">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4cecbb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9cd6ee9">1.4. Test</a></li>
|
||||
<li><a href="#org2e8d7a7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2e3b005">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9584da" class="outline-2">
|
||||
<h2 id="orgf9584da"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2fedf3a" class="outline-2">
|
||||
<h2 id="org2fedf3a"><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-orgec72b23" class="outline-3">
|
||||
<h3 id="orgec72b23"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8a89d58" class="outline-3">
|
||||
<h3 id="org8a89d58"><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-orgbaff22e" class="outline-3">
|
||||
<h3 id="orgbaff22e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgda224d2" class="outline-3">
|
||||
<h3 id="orgda224d2"><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-orgd4a6765" class="outline-4">
|
||||
<h4 id="orgd4a6765"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org0ab027f" class="outline-4">
|
||||
<h4 id="org0ab027f"><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-orgcc158c4" class="outline-4">
|
||||
<h4 id="orgcc158c4"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgea48554" class="outline-4">
|
||||
<h4 id="orgea48554"><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-orgd4cecbb" class="outline-3">
|
||||
<h3 id="orgd4cecbb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2e8d7a7" class="outline-3">
|
||||
<h3 id="org2e8d7a7"><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-org9cd6ee9" class="outline-3">
|
||||
<h3 id="org9cd6ee9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2e3b005" class="outline-3">
|
||||
<h3 id="org2e3b005"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:38</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orgcfccc27">1. Headers</a></li>
|
||||
<li><a href="#org1846b51">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgfb5dfb5">1. Headers</a></li>
|
||||
<li><a href="#org3d2dfe1">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org8acd91f">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org58a3306">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb22c5ab">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf69d8f2">2.1.2. API</a></li>
|
||||
<li><a href="#org64d4c78">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org2484647">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgaa29369">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org85bba85">2.1.2. API</a></li>
|
||||
<li><a href="#org05d0ba5">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf5380a5">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org765ba96">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org35a3f30">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3facafa">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb5bd6a7">2.1.6. C sources</a></li>
|
||||
<li><a href="#org6901fee">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc87882f">2.1.8. Performance</a></li>
|
||||
<li><a href="#org83ebc1b">2.1.9. Tests</a></li>
|
||||
<li><a href="#org79dfe57">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfa89900">2.1.6. C sources</a></li>
|
||||
<li><a href="#org4c2f523">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org12711d1">2.1.8. Performance</a></li>
|
||||
<li><a href="#org1ae17e4">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga9d9b30">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org1fc5ead">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org79e2e22">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org1594591">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org597cfcc">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgdd4c8fd">3.1.2. API</a></li>
|
||||
<li><a href="#org3c9358c">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org08776c9">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org17c2967">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org51502f4">3.1.2. API</a></li>
|
||||
<li><a href="#orgf51ac91">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orga8234ad">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgadcc09f">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org4e2a5c8">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf03171">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgeada5c3">3.1.6. C sources</a></li>
|
||||
<li><a href="#orge56f92e">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6944ca3">3.1.8. Performance</a></li>
|
||||
<li><a href="#org51e5016">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgddc960c">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgd2c0eeb">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org71c1a6c">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1ea209">4. Woodbury 2x2</a>
|
||||
<li><a href="#orga4cdf2d">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org694ba28">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org3930e2f">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9fd0be1">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org93c957a">4.1.2. API</a></li>
|
||||
<li><a href="#org521c24e">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org3459625">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge6ab90a">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orge1af751">4.1.2. API</a></li>
|
||||
<li><a href="#org074ed60">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd6b4630">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org2ba0505">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org1bf327d">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd02056a">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org00ec926">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgacb1f7f">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3c0942c">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgbd2fdbb">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgdedb90e">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgff2e594">4.1.6. C sources</a></li>
|
||||
<li><a href="#org95bf6e2">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1bbd8dd">4.1.8. Performance</a></li>
|
||||
<li><a href="#org8b15b14">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4adf35d">5. Woodbury 3x3</a>
|
||||
<li><a href="#orga7f5d38">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org889a95f">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgefe21ed">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb5b3df5">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org3fc709c">5.1.2. API</a></li>
|
||||
<li><a href="#orgad05b5a">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org24ca3c7">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org6331646">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org7c8edd2">5.1.2. API</a></li>
|
||||
<li><a href="#orgb7e3e11">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org5daafc7">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org3d7ac16">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org80efd6b">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9dc8dd0">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org79af363">5.1.6. C sources</a></li>
|
||||
<li><a href="#org487ea1b">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org87dc423">5.1.8. Performance</a></li>
|
||||
<li><a href="#org06b53f0">5.1.9. Tests</a></li>
|
||||
<li><a href="#org7773f8b">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org66b33ec">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgc44118a">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc21b317">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgf7e6473">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65f5818">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgad4a233">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgb66af79">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org94e2b95">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb11b7a1">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org4344a66">6.1.2. API</a></li>
|
||||
<li><a href="#org7a9be65">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org26939ab">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org9bc6cc4">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org21a053c">6.1.2. API</a></li>
|
||||
<li><a href="#orgfbd795d">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org2a6211b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org7b73bc6">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org0713d08">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22bba00">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org95c5d0b">6.1.6. C source</a></li>
|
||||
<li><a href="#org9927a46">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org748244c">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org4e55568">6.1.9. Test</a></li>
|
||||
<li><a href="#org8b40f6f">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org25026fa">6.1.6. C source</a></li>
|
||||
<li><a href="#orgb11a8c6">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org278e932">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org67fa755">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62cff63">7. End of files</a></li>
|
||||
<li><a href="#org8afd36f">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfccc27" class="outline-2">
|
||||
<h2 id="orgcfccc27"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgfb5dfb5" class="outline-2">
|
||||
<h2 id="orgfb5dfb5"><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-org1846b51" class="outline-2">
|
||||
<h2 id="org1846b51"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org3d2dfe1" class="outline-2">
|
||||
<h2 id="org3d2dfe1"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8acd91f" class="outline-3">
|
||||
<h3 id="org8acd91f"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org58a3306" class="outline-3">
|
||||
<h3 id="org58a3306"><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-orgb22c5ab" class="outline-4">
|
||||
<h4 id="orgb22c5ab"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgaa29369" class="outline-4">
|
||||
<h4 id="orgaa29369"><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-orgf69d8f2" class="outline-4">
|
||||
<h4 id="orgf69d8f2"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org85bba85" class="outline-4">
|
||||
<h4 id="org85bba85"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb7e99e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89d40a0" 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-org64d4c78" class="outline-4">
|
||||
<h4 id="org64d4c78"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org05d0ba5" class="outline-4">
|
||||
<h4 id="org05d0ba5"><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-org2484647" class="outline-4">
|
||||
<h4 id="org2484647"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf5380a5" class="outline-4">
|
||||
<h4 id="orgf5380a5"><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-org765ba96" class="outline-5">
|
||||
<h5 id="org765ba96"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org35a3f30" class="outline-5">
|
||||
<h5 id="org35a3f30"><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-org3facafa" class="outline-4">
|
||||
<h4 id="org3facafa"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org79dfe57" class="outline-4">
|
||||
<h4 id="org79dfe57"><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-orgb5bd6a7" class="outline-4">
|
||||
<h4 id="orgb5bd6a7"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgfa89900" class="outline-4">
|
||||
<h4 id="orgfa89900"><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="orgb10103b"><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="org0a7679e"><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="orgab4ebe1"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4af0393"><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="org14bd8bd"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org985cf00"><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-org6901fee" class="outline-4">
|
||||
<h4 id="org6901fee"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4c2f523" class="outline-4">
|
||||
<h4 id="org4c2f523"><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-orgc87882f" class="outline-4">
|
||||
<h4 id="orgc87882f"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org12711d1" class="outline-4">
|
||||
<h4 id="org12711d1"><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-org83ebc1b" class="outline-4">
|
||||
<h4 id="org83ebc1b"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org1ae17e4" class="outline-4">
|
||||
<h4 id="org1ae17e4"><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-orga9d9b30" class="outline-2">
|
||||
<h2 id="orga9d9b30"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org1fc5ead" class="outline-2">
|
||||
<h2 id="org1fc5ead"><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-org79e2e22" class="outline-3">
|
||||
<h3 id="org79e2e22"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org1594591" class="outline-3">
|
||||
<h3 id="org1594591"><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-org597cfcc" class="outline-4">
|
||||
<h4 id="org597cfcc"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org17c2967" class="outline-4">
|
||||
<h4 id="org17c2967"><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-orgdd4c8fd" class="outline-4">
|
||||
<h4 id="orgdd4c8fd"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org51502f4" class="outline-4">
|
||||
<h4 id="org51502f4"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgb4b05a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19c1623" 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-org3c9358c" class="outline-4">
|
||||
<h4 id="org3c9358c"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgf51ac91" class="outline-4">
|
||||
<h4 id="orgf51ac91"><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-org08776c9" class="outline-4">
|
||||
<h4 id="org08776c9"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga8234ad" class="outline-4">
|
||||
<h4 id="orga8234ad"><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-orgadcc09f" class="outline-5">
|
||||
<h5 id="orgadcc09f"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org4e2a5c8" class="outline-5">
|
||||
<h5 id="org4e2a5c8"><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-orgaf03171" class="outline-4">
|
||||
<h4 id="orgaf03171"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org51e5016" class="outline-4">
|
||||
<h4 id="org51e5016"><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-orgeada5c3" class="outline-4">
|
||||
<h4 id="orgeada5c3"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgddc960c" class="outline-4">
|
||||
<h4 id="orgddc960c"><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="org75dd0d6"><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="org608111e"><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="org970f1f8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org80adb2e"><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="org2a633f9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5e23243"><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-orge56f92e" class="outline-4">
|
||||
<h4 id="orge56f92e"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd2c0eeb" class="outline-4">
|
||||
<h4 id="orgd2c0eeb"><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-org6944ca3" class="outline-4">
|
||||
<h4 id="org6944ca3"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org71c1a6c" class="outline-4">
|
||||
<h4 id="org71c1a6c"><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-orgf1ea209" class="outline-2">
|
||||
<h2 id="orgf1ea209"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orga4cdf2d" class="outline-2">
|
||||
<h2 id="orga4cdf2d"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org694ba28" class="outline-3">
|
||||
<h3 id="org694ba28"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org3930e2f" class="outline-3">
|
||||
<h3 id="org3930e2f"><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-org9fd0be1" class="outline-4">
|
||||
<h4 id="org9fd0be1"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge6ab90a" class="outline-4">
|
||||
<h4 id="orge6ab90a"><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-org93c957a" class="outline-4">
|
||||
<h4 id="org93c957a"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orge1af751" class="outline-4">
|
||||
<h4 id="orge1af751"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org9292468" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7bad8be" 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-org521c24e" class="outline-4">
|
||||
<h4 id="org521c24e"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org074ed60" class="outline-4">
|
||||
<h4 id="org074ed60"><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-org3459625" class="outline-4">
|
||||
<h4 id="org3459625"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgd6b4630" class="outline-4">
|
||||
<h4 id="orgd6b4630"><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-org2ba0505" class="outline-5">
|
||||
<h5 id="org2ba0505"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org1bf327d" class="outline-5">
|
||||
<h5 id="org1bf327d"><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-orgd02056a" class="outline-4">
|
||||
<h4 id="orgd02056a"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgdedb90e" class="outline-4">
|
||||
<h4 id="orgdedb90e"><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-org00ec926" class="outline-4">
|
||||
<h4 id="org00ec926"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgff2e594" class="outline-4">
|
||||
<h4 id="orgff2e594"><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="orgbc978d6"><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="org402ae3b"><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-orgacb1f7f" class="outline-4">
|
||||
<h4 id="orgacb1f7f"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org95bf6e2" class="outline-4">
|
||||
<h4 id="org95bf6e2"><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-org3c0942c" class="outline-4">
|
||||
<h4 id="org3c0942c"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org1bbd8dd" class="outline-4">
|
||||
<h4 id="org1bbd8dd"><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-orgbd2fdbb" class="outline-4">
|
||||
<h4 id="orgbd2fdbb"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org8b15b14" class="outline-4">
|
||||
<h4 id="org8b15b14"><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-org4adf35d" class="outline-2">
|
||||
<h2 id="org4adf35d"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orga7f5d38" class="outline-2">
|
||||
<h2 id="orga7f5d38"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org889a95f" class="outline-3">
|
||||
<h3 id="org889a95f"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgefe21ed" class="outline-3">
|
||||
<h3 id="orgefe21ed"><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-orgb5b3df5" class="outline-4">
|
||||
<h4 id="orgb5b3df5"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org6331646" class="outline-4">
|
||||
<h4 id="org6331646"><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-org3fc709c" class="outline-4">
|
||||
<h4 id="org3fc709c"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org7c8edd2" class="outline-4">
|
||||
<h4 id="org7c8edd2"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgffc948a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org27023d9" 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-orgad05b5a" class="outline-4">
|
||||
<h4 id="orgad05b5a"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb7e3e11" class="outline-4">
|
||||
<h4 id="orgb7e3e11"><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-org24ca3c7" class="outline-4">
|
||||
<h4 id="org24ca3c7"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5daafc7" class="outline-4">
|
||||
<h4 id="org5daafc7"><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-org3d7ac16" class="outline-5">
|
||||
<h5 id="org3d7ac16"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org80efd6b" class="outline-5">
|
||||
<h5 id="org80efd6b"><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-org9dc8dd0" class="outline-4">
|
||||
<h4 id="org9dc8dd0"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7773f8b" class="outline-4">
|
||||
<h4 id="org7773f8b"><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-org79af363" class="outline-4">
|
||||
<h4 id="org79af363"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org66b33ec" class="outline-4">
|
||||
<h4 id="org66b33ec"><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="orgc8bc47d"><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="org4ee34be"><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-org487ea1b" class="outline-4">
|
||||
<h4 id="org487ea1b"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc44118a" class="outline-4">
|
||||
<h4 id="orgc44118a"><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-org87dc423" class="outline-4">
|
||||
<h4 id="org87dc423"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgc21b317" class="outline-4">
|
||||
<h4 id="orgc21b317"><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-org06b53f0" class="outline-4">
|
||||
<h4 id="org06b53f0"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgf7e6473" class="outline-4">
|
||||
<h4 id="orgf7e6473"><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-org65f5818" class="outline-2">
|
||||
<h2 id="org65f5818"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgad4a233" class="outline-2">
|
||||
<h2 id="orgad4a233"><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-orgb66af79" class="outline-3">
|
||||
<h3 id="orgb66af79"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org94e2b95" class="outline-3">
|
||||
<h3 id="org94e2b95"><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-orgb11b7a1" class="outline-4">
|
||||
<h4 id="orgb11b7a1"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org9bc6cc4" class="outline-4">
|
||||
<h4 id="org9bc6cc4"><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-org4344a66" class="outline-4">
|
||||
<h4 id="org4344a66"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org21a053c" class="outline-4">
|
||||
<h4 id="org21a053c"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org6e16b9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9cbd828" 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-org7a9be65" class="outline-4">
|
||||
<h4 id="org7a9be65"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfbd795d" class="outline-4">
|
||||
<h4 id="orgfbd795d"><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-org26939ab" class="outline-4">
|
||||
<h4 id="org26939ab"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2a6211b" class="outline-4">
|
||||
<h4 id="org2a6211b"><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-org7b73bc6" class="outline-5">
|
||||
<h5 id="org7b73bc6"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org0713d08" class="outline-5">
|
||||
<h5 id="org0713d08"><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-org22bba00" class="outline-4">
|
||||
<h4 id="org22bba00"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8b40f6f" class="outline-4">
|
||||
<h4 id="org8b40f6f"><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-org95c5d0b" class="outline-4">
|
||||
<h4 id="org95c5d0b"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org25026fa" class="outline-4">
|
||||
<h4 id="org25026fa"><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="orgd8e143b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org29be192"><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-org9927a46" class="outline-4">
|
||||
<h4 id="org9927a46"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgb11a8c6" class="outline-4">
|
||||
<h4 id="orgb11a8c6"><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-org748244c" class="outline-4">
|
||||
<h4 id="org748244c"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org278e932" class="outline-4">
|
||||
<h4 id="org278e932"><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-org4e55568" class="outline-4">
|
||||
<h4 id="org4e55568"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org67fa755" class="outline-4">
|
||||
<h4 id="org67fa755"><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-org62cff63" class="outline-2">
|
||||
<h2 id="org62cff63"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org8afd36f" class="outline-2">
|
||||
<h2 id="org8afd36f"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#orgbf44f80">1. CHBrClF</a>
|
||||
<li><a href="#org482c51c">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org80493bf">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8291682">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org29174c7">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org105f761">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgc54f2e3">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0136ea7">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgeb47057">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgc701bee">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org00e0638">2. N2</a>
|
||||
<li><a href="#org1d31a09">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org1b1b762">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd4b7940">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd75c995">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org8c5cad6">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org373a285">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgf204a48">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf44f80" class="outline-2">
|
||||
<h2 id="orgbf44f80"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org482c51c" class="outline-2">
|
||||
<h2 id="org482c51c"><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-org80493bf" class="outline-3">
|
||||
<h3 id="org80493bf"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgc54f2e3" class="outline-3">
|
||||
<h3 id="orgc54f2e3"><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-org8291682" class="outline-3">
|
||||
<h3 id="org8291682"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org0136ea7" class="outline-3">
|
||||
<h3 id="org0136ea7"><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-org29174c7" class="outline-3">
|
||||
<h3 id="org29174c7"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgeb47057" class="outline-3">
|
||||
<h3 id="orgeb47057"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org105f761" class="outline-3">
|
||||
<h3 id="org105f761"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgc701bee" class="outline-3">
|
||||
<h3 id="orgc701bee"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00e0638" class="outline-2">
|
||||
<h2 id="org00e0638"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org1d31a09" class="outline-2">
|
||||
<h2 id="org1d31a09"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b1b762" class="outline-3">
|
||||
<h3 id="org1b1b762"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org8c5cad6" class="outline-3">
|
||||
<h3 id="org8c5cad6"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4b7940" class="outline-3">
|
||||
<h3 id="orgd4b7940"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org373a285" class="outline-3">
|
||||
<h3 id="org373a285"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd75c995" class="outline-3">
|
||||
<h3 id="orgd75c995"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgf204a48" class="outline-3">
|
||||
<h3 id="orgf204a48"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#org3c0c91f">1. Local functions</a>
|
||||
<li><a href="#org6bfd9ff">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6fd73b4">1.1. Open file</a></li>
|
||||
<li><a href="#orgadd994d">1.2. Electron</a></li>
|
||||
<li><a href="#orgd498438">1.3. Nucleus</a>
|
||||
<li><a href="#orgf9421ab">1.1. Open file</a></li>
|
||||
<li><a href="#orgdd1c622">1.2. Electron</a></li>
|
||||
<li><a href="#org68d68d6">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org7b5507e">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org212bfe8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge730c14">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org7749f1b">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgbe9e0cb">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgc60777f">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf636f8c">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgff90674">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgd56959d">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgf0cdc44">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org532d3d7">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgd23c0f7">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org2153e6c">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8f0471b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf381256">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8b7e21e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgdcbd78d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org702d179">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgf0c9d13">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgab1ecb1">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orge6892a9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org04f4e28">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org7a3529a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgff8c99b">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org283a1e7">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org0b75ec8">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgfca4425">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org39f6d09">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb2b0a36">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org32b3ccd">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgf1b130d">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org8caac4c">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org688b9cd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8412f7a">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orga399c6d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org91fa49a">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf7093a">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org30faeac">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb2f7f2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org8bb2104">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org9433bf2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org09ad567">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2e2dcc3">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org7a83c32">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2c2334">2. Read everything</a></li>
|
||||
<li><a href="#orgb26ee6a">3. Test</a>
|
||||
<li><a href="#org125eb64">2. Read everything</a></li>
|
||||
<li><a href="#orge3c9e17">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org62c82c6">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org652ea9a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgc9288da">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga1f1295">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org3eb8bdb">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgeceb2d5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgcfadbb4">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7fa02bb">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-org3c0c91f" class="outline-2">
|
||||
<h2 id="org3c0c91f"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org6bfd9ff" class="outline-2">
|
||||
<h2 id="org6bfd9ff"><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-org6fd73b4" class="outline-3">
|
||||
<h3 id="org6fd73b4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgf9421ab" class="outline-3">
|
||||
<h3 id="orgf9421ab"><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-orgadd994d" class="outline-3">
|
||||
<h3 id="orgadd994d"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgdd1c622" class="outline-3">
|
||||
<h3 id="orgdd1c622"><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-orgd498438" class="outline-3">
|
||||
<h3 id="orgd498438"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org68d68d6" class="outline-3">
|
||||
<h3 id="org68d68d6"><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-org7b5507e" class="outline-4">
|
||||
<h4 id="org7b5507e"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org7749f1b" class="outline-4">
|
||||
<h4 id="org7749f1b"><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-org212bfe8" class="outline-4">
|
||||
<h4 id="org212bfe8"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgbe9e0cb" class="outline-4">
|
||||
<h4 id="orgbe9e0cb"><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-orge730c14" class="outline-4">
|
||||
<h4 id="orge730c14"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgc60777f" class="outline-4">
|
||||
<h4 id="orgc60777f"><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-orgf636f8c" class="outline-3">
|
||||
<h3 id="orgf636f8c"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgff90674" class="outline-3">
|
||||
<h3 id="orgff90674"><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-orgd56959d" class="outline-4">
|
||||
<h4 id="orgd56959d"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org7a3529a" class="outline-4">
|
||||
<h4 id="org7a3529a"><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-orgf0cdc44" class="outline-4">
|
||||
<h4 id="orgf0cdc44"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgff8c99b" class="outline-4">
|
||||
<h4 id="orgff8c99b"><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-org532d3d7" class="outline-4">
|
||||
<h4 id="org532d3d7"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org283a1e7" class="outline-4">
|
||||
<h4 id="org283a1e7"><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-orgd23c0f7" class="outline-4">
|
||||
<h4 id="orgd23c0f7"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org0b75ec8" class="outline-4">
|
||||
<h4 id="org0b75ec8"><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-org2153e6c" class="outline-4">
|
||||
<h4 id="org2153e6c"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgfca4425" class="outline-4">
|
||||
<h4 id="orgfca4425"><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-org8f0471b" class="outline-4">
|
||||
<h4 id="org8f0471b"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org39f6d09" class="outline-4">
|
||||
<h4 id="org39f6d09"><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-orgf381256" class="outline-4">
|
||||
<h4 id="orgf381256"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgb2b0a36" class="outline-4">
|
||||
<h4 id="orgb2b0a36"><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-org8b7e21e" class="outline-4">
|
||||
<h4 id="org8b7e21e"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org32b3ccd" class="outline-4">
|
||||
<h4 id="org32b3ccd"><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-orgdcbd78d" class="outline-4">
|
||||
<h4 id="orgdcbd78d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgf1b130d" class="outline-4">
|
||||
<h4 id="orgf1b130d"><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-org702d179" class="outline-4">
|
||||
<h4 id="org702d179"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org8caac4c" class="outline-4">
|
||||
<h4 id="org8caac4c"><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-orgf0c9d13" class="outline-4">
|
||||
<h4 id="orgf0c9d13"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org688b9cd" class="outline-4">
|
||||
<h4 id="org688b9cd"><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-orgab1ecb1" class="outline-4">
|
||||
<h4 id="orgab1ecb1"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org8412f7a" class="outline-4">
|
||||
<h4 id="org8412f7a"><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-orge6892a9" class="outline-4">
|
||||
<h4 id="orge6892a9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orga399c6d" class="outline-4">
|
||||
<h4 id="orga399c6d"><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-org04f4e28" class="outline-4">
|
||||
<h4 id="org04f4e28"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org91fa49a" class="outline-4">
|
||||
<h4 id="org91fa49a"><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-orgaf7093a" class="outline-3">
|
||||
<h3 id="orgaf7093a"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org30faeac" class="outline-3">
|
||||
<h3 id="org30faeac"><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-orgfb2f7f2" class="outline-4">
|
||||
<h4 id="orgfb2f7f2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org9433bf2" class="outline-4">
|
||||
<h4 id="org9433bf2"><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-org8bb2104" class="outline-4">
|
||||
<h4 id="org8bb2104"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org09ad567" class="outline-4">
|
||||
<h4 id="org09ad567"><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-org2e2dcc3" class="outline-3">
|
||||
<h3 id="org2e2dcc3"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org7a83c32" class="outline-3">
|
||||
<h3 id="org7a83c32"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc2c2334" class="outline-2">
|
||||
<h2 id="orgc2c2334"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org125eb64" class="outline-2">
|
||||
<h2 id="org125eb64"><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-orgb26ee6a" class="outline-2">
|
||||
<h2 id="orgb26ee6a"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orge3c9e17" class="outline-2">
|
||||
<h2 id="orge3c9e17"><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-org62c82c6" class="outline-4">
|
||||
<h4 id="org62c82c6"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org3eb8bdb" class="outline-4">
|
||||
<h4 id="org3eb8bdb"><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-org652ea9a" class="outline-4">
|
||||
<h4 id="org652ea9a"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgeceb2d5" class="outline-4">
|
||||
<h4 id="orgeceb2d5"><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-orgc9288da" class="outline-4">
|
||||
<h4 id="orgc9288da"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgcfadbb4" class="outline-4">
|
||||
<h4 id="orgcfadbb4"><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-orga1f1295" class="outline-4">
|
||||
<h4 id="orga1f1295"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org7fa02bb" class="outline-4">
|
||||
<h4 id="org7fa02bb"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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>
|
||||
<!-- 2024-03-29 Fri 08:29 -->
|
||||
<!-- 2024-04-10 Wed 14:39 -->
|
||||
<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="#org5c7c78e">1. Verificarlo probes</a>
|
||||
<li><a href="#orgf481662">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb42723">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8881d39">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org96f80b9">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org0e4bcb2">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb4f5b1a">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org0e76b28">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgfbf638c">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org31c4b59">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org7646584">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org4785cdc">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="#org5b7f0d1">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf0f1e5b">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c7c78e" class="outline-2">
|
||||
<h2 id="org5c7c78e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgf481662" class="outline-2">
|
||||
<h2 id="orgf481662"><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-orgcb42723" class="outline-3">
|
||||
<h3 id="orgcb42723"><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-org0e76b28" class="outline-3">
|
||||
<h3 id="org0e76b28"><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-org8881d39" class="outline-3">
|
||||
<h3 id="org8881d39"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgfbf638c" class="outline-3">
|
||||
<h3 id="orgfbf638c"><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-org96f80b9" class="outline-3">
|
||||
<h3 id="org96f80b9"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org31c4b59" class="outline-3">
|
||||
<h3 id="org31c4b59"><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-org0e4bcb2" class="outline-3">
|
||||
<h3 id="org0e4bcb2"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org7646584" class="outline-3">
|
||||
<h3 id="org7646584"><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-orgb4f5b1a" class="outline-3">
|
||||
<h3 id="orgb4f5b1a"><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-org4785cdc" class="outline-3">
|
||||
<h3 id="org4785cdc"><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-org5b7f0d1" class="outline-2">
|
||||
<h2 id="org5b7f0d1"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf0f1e5b" class="outline-2">
|
||||
<h2 id="orgf0f1e5b"><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: 2024-03-29 Fri 08:29</p>
|
||||
<p class="date">Created: 2024-04-10 Wed 14:39</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