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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-01-11 Thu 13:34 -->
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<!-- 2024-01-29 Mon 11:01 -->
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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
|
||||
</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
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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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||||
<!-- 2024-01-11 Thu 13:34 -->
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||||
<!-- 2024-01-29 Mon 11:01 -->
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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>
|
||||
@ -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">
|
||||
<ul>
|
||||
<li><a href="#org298065c">1. Installing QMCkl</a>
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||||
<li><a href="#org19bdd32">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org91b61e2">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgcd43115">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org515a0c8">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org1c9fc0b">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="#org57b4975">2. Using QMCkl</a></li>
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||||
<li><a href="#orge7b6271">3. Developing in QMCkl</a>
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||||
<li><a href="#org967234a">2. Using QMCkl</a></li>
|
||||
<li><a href="#org80df785">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgb0fd173">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb87e788">3.2. Source code editing</a></li>
|
||||
<li><a href="#org8c13e1d">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org7fbea1b">3.4. Coding rules</a></li>
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||||
<li><a href="#org2b9162b">3.5. Design of the library</a></li>
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||||
<li><a href="#org6677339">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org0d6e913">3.7. Application programming interface</a></li>
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||||
<li><a href="#org4ed339a">3.8. Global state</a></li>
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||||
<li><a href="#org4ca23a9">3.9. Headers</a></li>
|
||||
<li><a href="#org13d8bd9">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgf65f36f">3.11. High-level functions</a></li>
|
||||
<li><a href="#org56b72fc">3.12. Numerical precision</a></li>
|
||||
<li><a href="#orga16a16c">3.13. Algorithms</a></li>
|
||||
<li><a href="#org2cf8f6e">3.1. Literate programming</a></li>
|
||||
<li><a href="#org6c9535c">3.2. Source code editing</a></li>
|
||||
<li><a href="#org5ce68fe">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org212d83b">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgbd34d31">3.5. Design of the library</a></li>
|
||||
<li><a href="#org0fbab54">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgb2fd4cf">3.7. Application programming interface</a></li>
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||||
<li><a href="#orgc0db862">3.8. Global state</a></li>
|
||||
<li><a href="#org949bd63">3.9. Headers</a></li>
|
||||
<li><a href="#orge5e5f9c">3.10. Low-level functions</a></li>
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||||
<li><a href="#orgdcc1014">3.11. High-level functions</a></li>
|
||||
<li><a href="#org5aa4c59">3.12. Numerical precision</a></li>
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<li><a href="#org1de588a">3.13. Algorithms</a></li>
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||||
</ul>
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||||
</li>
|
||||
</ul>
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org298065c" class="outline-2">
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||||
<h2 id="org298065c"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org19bdd32" class="outline-2">
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||||
<h2 id="org19bdd32"><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>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91b61e2" class="outline-3">
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||||
<h3 id="org91b61e2"><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-org515a0c8" class="outline-3">
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||||
<h3 id="org515a0c8"><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-orgcd43115" class="outline-3">
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||||
<h3 id="orgcd43115"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-org1c9fc0b" class="outline-3">
|
||||
<h3 id="org1c9fc0b"><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-org57b4975" class="outline-2">
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||||
<h2 id="org57b4975"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org967234a" class="outline-2">
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||||
<h2 id="org967234a"><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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||||
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||||
<div id="outline-container-orge7b6271" class="outline-2">
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||||
<h2 id="orge7b6271"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org80df785" class="outline-2">
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<h2 id="org80df785"><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-orgb0fd173" class="outline-3">
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<h3 id="orgb0fd173"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org2cf8f6e" class="outline-3">
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||||
<h3 id="org2cf8f6e"><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-orgb87e788" class="outline-3">
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<h3 id="orgb87e788"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org6c9535c" class="outline-3">
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||||
<h3 id="org6c9535c"><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-org8c13e1d" class="outline-3">
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||||
<h3 id="org8c13e1d"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org5ce68fe" class="outline-3">
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||||
<h3 id="org5ce68fe"><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>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org7fbea1b" class="outline-3">
|
||||
<h3 id="org7fbea1b"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org212d83b" class="outline-3">
|
||||
<h3 id="org212d83b"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -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-org2b9162b" class="outline-3">
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||||
<h3 id="org2b9162b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgbd34d31" class="outline-3">
|
||||
<h3 id="orgbd34d31"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
|
||||
<div id="outline-container-org6677339" class="outline-3">
|
||||
<h3 id="org6677339"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org0fbab54" class="outline-3">
|
||||
<h3 id="org0fbab54"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org0d6e913" class="outline-3">
|
||||
<h3 id="org0d6e913"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgb2fd4cf" class="outline-3">
|
||||
<h3 id="orgb2fd4cf"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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||||
<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-org4ed339a" class="outline-3">
|
||||
<h3 id="org4ed339a"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc0db862" class="outline-3">
|
||||
<h3 id="orgc0db862"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org5f854b2">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org97fecd7">=context=</a> contains the global
|
||||
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-org4ca23a9" class="outline-3">
|
||||
<h3 id="org4ca23a9"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org949bd63" class="outline-3">
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||||
<h3 id="org949bd63"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-3-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
@ -803,8 +803,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13d8bd9" class="outline-3">
|
||||
<h3 id="org13d8bd9"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orge5e5f9c" class="outline-3">
|
||||
<h3 id="orge5e5f9c"><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="#org5f854b2"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org97fecd7"><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-orgf65f36f" class="outline-3">
|
||||
<h3 id="orgf65f36f"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgdcc1014" class="outline-3">
|
||||
<h3 id="orgdcc1014"><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-org56b72fc" class="outline-3">
|
||||
<h3 id="org56b72fc"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org5aa4c59" class="outline-3">
|
||||
<h3 id="org5aa4c59"><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="#org5f854b2"><code>context</code></a> variable.
|
||||
specified in the <a href="#org97fecd7"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga16a16c" class="outline-3">
|
||||
<h3 id="orga16a16c"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org1de588a" class="outline-3">
|
||||
<h3 id="org1de588a"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org11c24b9">1. Introduction</a></li>
|
||||
<li><a href="#orgfa11289">2. Context</a>
|
||||
<li><a href="#org9941068">1. Introduction</a></li>
|
||||
<li><a href="#orga72e766">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org96c5024">2.1. Constant data</a>
|
||||
<li><a href="#org823d281">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgec029ff">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org0e6f60d">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9396260">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orge304495">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org77ea0a0">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgaa7e31f">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge38a448">2.1.2. Access functions</a>
|
||||
<li><a href="#orge713e2f">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org98480fb">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org384372d">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org9baa829">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org36b6dd2">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1d2b84">2.2. Computed data</a>
|
||||
<li><a href="#org66b15f4">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org512e1f5">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb6932e7">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org9b6ce05">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgafe0182">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org878c375">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgdfcf411">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0963b7e">3. Radial part</a>
|
||||
<li><a href="#orgea62079">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org113b8b3">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org9934479">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org51dd70e">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org744fd57">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge083ef4">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org953a5aa">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcc04f93">4. Polynomial part</a>
|
||||
<li><a href="#org7a768d3">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org990b360">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org008e4d2">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org251005b">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org9e0dddd">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3f10cd8">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org1adacda">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org0942c41">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgc7d8b49">5.2. Values only</a>
|
||||
<li><a href="#org81b3346">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org93e3f53">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4b2d015">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org8cc4825">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgc59811c">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orge0d1a05">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgd085598">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org9d90c4f">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf39323">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org32ec5fb">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1215080">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orge6ad871">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org9885c72">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgf1267c1">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org5581686">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org14c4a18">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-org11c24b9" class="outline-2">
|
||||
<h2 id="org11c24b9"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org9941068" class="outline-2">
|
||||
<h2 id="org9941068"><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-orgfa11289" class="outline-2">
|
||||
<h2 id="orgfa11289"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orga72e766" class="outline-2">
|
||||
<h2 id="orga72e766"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org96c5024" class="outline-3">
|
||||
<h3 id="org96c5024"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org823d281" class="outline-3">
|
||||
<h3 id="org823d281"><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="org151e455" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge68725a" 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="orgee9e8a5"><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="org48919ff"><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="org33b63fb"><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="org71710c4"><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-orgec029ff" class="outline-4">
|
||||
<h4 id="orgec029ff"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org0e6f60d" class="outline-4">
|
||||
<h4 id="org0e6f60d"><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="#orgfa11289">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga72e766">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9396260" class="outline-5">
|
||||
<h5 id="org9396260"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org77ea0a0" class="outline-5">
|
||||
<h5 id="org77ea0a0"><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-orge304495" class="outline-5">
|
||||
<h5 id="orge304495"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgaa7e31f" class="outline-5">
|
||||
<h5 id="orgaa7e31f"><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-orge38a448" class="outline-4">
|
||||
<h4 id="orge38a448"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orge713e2f" class="outline-4">
|
||||
<h4 id="orge713e2f"><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="#orgfa11289">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orga72e766">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98480fb" class="outline-5">
|
||||
<h5 id="org98480fb"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org9baa829" class="outline-5">
|
||||
<h5 id="org9baa829"><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-org384372d" class="outline-5">
|
||||
<h5 id="org384372d"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org36b6dd2" class="outline-5">
|
||||
<h5 id="org36b6dd2"><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-orgf1d2b84" class="outline-3">
|
||||
<h3 id="orgf1d2b84"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org66b15f4" class="outline-3">
|
||||
<h3 id="org66b15f4"><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-org512e1f5" class="outline-4">
|
||||
<h4 id="org512e1f5"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgafe0182" class="outline-4">
|
||||
<h4 id="orgafe0182"><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-orgb6932e7" class="outline-4">
|
||||
<h4 id="orgb6932e7"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org878c375" class="outline-4">
|
||||
<h4 id="org878c375"><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-org9b6ce05" class="outline-4">
|
||||
<h4 id="org9b6ce05"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgdfcf411" class="outline-4">
|
||||
<h4 id="orgdfcf411"><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="#org9934479">3.2</a>.
|
||||
See section <a href="#orge083ef4">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org9934479">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org51dd70e">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org953a5aa">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org51dd70e">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="#org3f10cd8">5</a>.
|
||||
See section <a href="#org1adacda">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="#org3f10cd8">5</a>.
|
||||
the current coordinates. See section <a href="#org1adacda">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0963b7e" class="outline-2">
|
||||
<h2 id="org0963b7e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgea62079" class="outline-2">
|
||||
<h2 id="orgea62079"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org113b8b3" class="outline-3">
|
||||
<h3 id="org113b8b3"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org744fd57" class="outline-3">
|
||||
<h3 id="org744fd57"><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
|
||||
@ -1806,10 +1806,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9934479" class="outline-3">
|
||||
<h3 id="org9934479"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orge083ef4" class="outline-3">
|
||||
<h3 id="orge083ef4"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org1ef8ae4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1cf0425" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1972,10 +1972,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51dd70e" class="outline-3">
|
||||
<h3 id="org51dd70e"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org953a5aa" class="outline-3">
|
||||
<h3 id="org953a5aa"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org351f22b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdd530b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2232,8 +2232,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc04f93" class="outline-2">
|
||||
<h2 id="orgcc04f93"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7a768d3" class="outline-2">
|
||||
<h2 id="org7a768d3"><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
|
||||
@ -2253,8 +2253,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org990b360" class="outline-3">
|
||||
<h3 id="org990b360"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org251005b" class="outline-3">
|
||||
<h3 id="org251005b"><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>
|
||||
@ -2266,7 +2266,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org4ce3952" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82d3603" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2409,8 +2409,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org008e4d2" class="outline-3">
|
||||
<h3 id="org008e4d2"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org9e0dddd" class="outline-3">
|
||||
<h3 id="org9e0dddd"><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 \(\mathbf{R}_i\)
|
||||
@ -2455,7 +2455,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgb541a77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b48224" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3250,12 +3250,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f10cd8" class="outline-2">
|
||||
<h2 id="org3f10cd8"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org1adacda" class="outline-2">
|
||||
<h2 id="org1adacda"><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-org0942c41" class="outline-3">
|
||||
<h3 id="org0942c41"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org81b3346" class="outline-3">
|
||||
<h3 id="org81b3346"><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
|
||||
@ -3422,14 +3422,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7d8b49" class="outline-3">
|
||||
<h3 id="orgc7d8b49"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org93e3f53" class="outline-3">
|
||||
<h3 id="org93e3f53"><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-org4b2d015" class="outline-4">
|
||||
<h4 id="org4b2d015"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orge0d1a05" class="outline-4">
|
||||
<h4 id="orge0d1a05"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org24c3e4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org707795c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3670,10 +3670,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8cc4825" class="outline-4">
|
||||
<h4 id="org8cc4825"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgd085598" class="outline-4">
|
||||
<h4 id="orgd085598"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org6ab71fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5d7263e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3831,8 +3831,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc59811c" class="outline-4">
|
||||
<h4 id="orgc59811c"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org9d90c4f" class="outline-4">
|
||||
<h4 id="org9d90c4f"><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> (
|
||||
@ -3881,14 +3881,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf39323" class="outline-3">
|
||||
<h3 id="orgcf39323"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org32ec5fb" class="outline-3">
|
||||
<h3 id="org32ec5fb"><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-org1215080" class="outline-4">
|
||||
<h4 id="org1215080"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgf1267c1" class="outline-4">
|
||||
<h4 id="orgf1267c1"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org6cf3dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8938aaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4157,10 +4157,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6ad871" class="outline-4">
|
||||
<h4 id="orge6ad871"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5581686" class="outline-4">
|
||||
<h4 id="org5581686"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgc5851af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org007c781" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4319,8 +4319,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9885c72" class="outline-4">
|
||||
<h4 id="org9885c72"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org14c4a18" class="outline-4">
|
||||
<h4 id="org14c4a18"><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> (
|
||||
@ -4372,7 +4372,7 @@ 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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org17cf70e">-</a></li>
|
||||
<li><a href="#orgdcea43c">1. Data types</a>
|
||||
<li><a href="#org1301a4b">-</a></li>
|
||||
<li><a href="#org9ab8bff">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org7eabff5">1.1. Vector</a></li>
|
||||
<li><a href="#orgb48d39a">1.2. Matrix</a></li>
|
||||
<li><a href="#org303101d">1.3. Tensor</a></li>
|
||||
<li><a href="#orgdc95972">1.4. Reshaping</a>
|
||||
<li><a href="#orge58da1c">1.1. Vector</a></li>
|
||||
<li><a href="#org3c78bbe">1.2. Matrix</a></li>
|
||||
<li><a href="#org3ac3317">1.3. Tensor</a></li>
|
||||
<li><a href="#org2ffeda6">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgb76d4ba">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org3fed486">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org68176c0">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org448eef3">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgf0a3a41">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org75e4c15">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgfbf54d7">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org02dfbee">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgc024f58">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf8a0bec">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga5a9b0e">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org295503b">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf321c9d">1.5. Access macros</a></li>
|
||||
<li><a href="#orgbd6d2a3">1.6. Set all elements</a>
|
||||
<li><a href="#org6f9e761">1.5. Access macros</a></li>
|
||||
<li><a href="#org6bce8ae">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org7aab516">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgae07978">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge9f59dd">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orge3579bb">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb63ad2b">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org2f54a92">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82c9cdb">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org6d55db7">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org89909b9">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3d3b8ad">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5957fd">2. Matrix operations</a>
|
||||
<li><a href="#org3055bc8">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org04ea30c">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org058b7d5">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgaf526a0">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org960234d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org16aece7">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgb39ad63">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4c792c2">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgbbabb63">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgb239711">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgbf3ffc5">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgba8f20f">2.5.1. C interface</a></li>
|
||||
<li><a href="#org36a61a6">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge2fb46d">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgc01e22f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6a72b3a">3. Utilities</a></li>
|
||||
<li><a href="#orga214b9f">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17cf70e" class="outline-2">
|
||||
<h2 id="org17cf70e">-</h2>
|
||||
<div class="outline-text-2" id="text-org17cf70e">
|
||||
<div id="outline-container-org1301a4b" class="outline-2">
|
||||
<h2 id="org1301a4b">-</h2>
|
||||
<div class="outline-text-2" id="text-org1301a4b">
|
||||
<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-orgdcea43c" class="outline-2">
|
||||
<h2 id="orgdcea43c"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9ab8bff" class="outline-2">
|
||||
<h2 id="org9ab8bff"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org7eabff5" class="outline-3">
|
||||
<h3 id="org7eabff5"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orge58da1c" class="outline-3">
|
||||
<h3 id="orge58da1c"><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-orgb48d39a" class="outline-3">
|
||||
<h3 id="orgb48d39a"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org3c78bbe" class="outline-3">
|
||||
<h3 id="org3c78bbe"><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-org303101d" class="outline-3">
|
||||
<h3 id="org303101d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org3ac3317" class="outline-3">
|
||||
<h3 id="org3ac3317"><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-orgdc95972" class="outline-3">
|
||||
<h3 id="orgdc95972"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2ffeda6" class="outline-3">
|
||||
<h3 id="org2ffeda6"><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-orgb76d4ba" class="outline-4">
|
||||
<h4 id="orgb76d4ba"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgfbf54d7" class="outline-4">
|
||||
<h4 id="orgfbf54d7"><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-org3fed486" class="outline-4">
|
||||
<h4 id="org3fed486"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org02dfbee" class="outline-4">
|
||||
<h4 id="org02dfbee"><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-org68176c0" class="outline-4">
|
||||
<h4 id="org68176c0"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgc024f58" class="outline-4">
|
||||
<h4 id="orgc024f58"><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-org448eef3" class="outline-4">
|
||||
<h4 id="org448eef3"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-orgf8a0bec" class="outline-4">
|
||||
<h4 id="orgf8a0bec"><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-orgf0a3a41" class="outline-4">
|
||||
<h4 id="orgf0a3a41"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga5a9b0e" class="outline-4">
|
||||
<h4 id="orga5a9b0e"><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-org75e4c15" class="outline-4">
|
||||
<h4 id="org75e4c15"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org295503b" class="outline-4">
|
||||
<h4 id="org295503b"><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-orgf321c9d" class="outline-3">
|
||||
<h3 id="orgf321c9d"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org6f9e761" class="outline-3">
|
||||
<h3 id="org6f9e761"><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-orgbd6d2a3" class="outline-3">
|
||||
<h3 id="orgbd6d2a3"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org6bce8ae" class="outline-3">
|
||||
<h3 id="org6bce8ae"><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-org7aab516" class="outline-4">
|
||||
<h4 id="org7aab516"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orge3579bb" class="outline-4">
|
||||
<h4 id="orge3579bb"><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-orgae07978" class="outline-4">
|
||||
<h4 id="orgae07978"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgb63ad2b" class="outline-4">
|
||||
<h4 id="orgb63ad2b"><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-orge9f59dd" class="outline-4">
|
||||
<h4 id="orge9f59dd"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org2f54a92" class="outline-4">
|
||||
<h4 id="org2f54a92"><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-org82c9cdb" class="outline-3">
|
||||
<h3 id="org82c9cdb"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org89909b9" class="outline-3">
|
||||
<h3 id="org89909b9"><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-org6d55db7" class="outline-3">
|
||||
<h3 id="org6d55db7"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org3d3b8ad" class="outline-3">
|
||||
<h3 id="org3d3b8ad"><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-orgf5957fd" class="outline-2">
|
||||
<h2 id="orgf5957fd"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org3055bc8" class="outline-2">
|
||||
<h2 id="org3055bc8"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org04ea30c" class="outline-3">
|
||||
<h3 id="org04ea30c"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgb39ad63" class="outline-3">
|
||||
<h3 id="orgb39ad63"><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="org84f053c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcbd9167" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org058b7d5" class="outline-3">
|
||||
<h3 id="org058b7d5"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org4c792c2" class="outline-3">
|
||||
<h3 id="org4c792c2"><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="org3f7482d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga0e3a11" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf526a0" class="outline-3">
|
||||
<h3 id="orgaf526a0"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgbbabb63" class="outline-3">
|
||||
<h3 id="orgbbabb63"><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="org65af36d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07df76c" 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-org960234d" class="outline-3">
|
||||
<h3 id="org960234d"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgb239711" class="outline-3">
|
||||
<h3 id="orgb239711"><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="org7b4e381" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc94d8e2" 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-org16aece7" class="outline-3">
|
||||
<h3 id="org16aece7"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgbf3ffc5" class="outline-3">
|
||||
<h3 id="orgbf3ffc5"><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="orgf7bf8ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7632513" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba8f20f" class="outline-4">
|
||||
<h4 id="orgba8f20f"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org36a61a6" class="outline-4">
|
||||
<h4 id="org36a61a6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2fb46d" class="outline-3">
|
||||
<h3 id="orge2fb46d"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgc01e22f" class="outline-3">
|
||||
<h3 id="orgc01e22f"><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-org6a72b3a" class="outline-2">
|
||||
<h2 id="org6a72b3a"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orga214b9f" class="outline-2">
|
||||
<h2 id="orga214b9f"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org2e4ed62">1. Context handling</a>
|
||||
<li><a href="#org762bb0e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org0ffbc49">1.1. Data structure</a></li>
|
||||
<li><a href="#orge4daf47">1.2. Creation</a></li>
|
||||
<li><a href="#org1e2e706">1.3. Locking</a></li>
|
||||
<li><a href="#org8ae36af">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org187371b">1.5. Destroy</a></li>
|
||||
<li><a href="#orga73b765">1.1. Data structure</a></li>
|
||||
<li><a href="#orgea013d5">1.2. Creation</a></li>
|
||||
<li><a href="#orgf66c6c7">1.3. Locking</a></li>
|
||||
<li><a href="#org24dff34">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga8510b6">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e4ed62" class="outline-2">
|
||||
<h2 id="org2e4ed62"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org762bb0e" class="outline-2">
|
||||
<h2 id="org762bb0e"><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="org043b013"><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="orgb7d6451"><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-org0ffbc49" class="outline-3">
|
||||
<h3 id="org0ffbc49"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga73b765" class="outline-3">
|
||||
<h3 id="orga73b765"><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="#orge4daf47"><code>qmckl_context_create</code></a> <a href="#org187371b"><code>qmckl_context_destroy</code></a> and <a href="#org8ae36af"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgea013d5"><code>qmckl_context_create</code></a> <a href="#orga8510b6"><code>qmckl_context_destroy</code></a> and <a href="#org24dff34"><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-orge4daf47" class="outline-3">
|
||||
<h3 id="orge4daf47"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgea013d5" class="outline-3">
|
||||
<h3 id="orgea013d5"><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-org1e2e706" class="outline-3">
|
||||
<h3 id="org1e2e706"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgf66c6c7" class="outline-3">
|
||||
<h3 id="orgf66c6c7"><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-org8ae36af" class="outline-3">
|
||||
<h3 id="org8ae36af"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org24dff34" class="outline-3">
|
||||
<h3 id="org24dff34"><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-org187371b" class="outline-3">
|
||||
<h3 id="org187371b"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orga8510b6" class="outline-3">
|
||||
<h3 id="orga8510b6"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org3a2d48b">1. Context</a>
|
||||
<li><a href="#org768ce2a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge7ddef1">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f20fa8">1.2. Access functions</a></li>
|
||||
<li><a href="#org8ebb280">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0de3c15">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgbd330b7">1.5. Test</a></li>
|
||||
<li><a href="#org1bbc6b9">1.1. Data structure</a></li>
|
||||
<li><a href="#org2f07846">1.2. Access functions</a></li>
|
||||
<li><a href="#orge5b71b2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org094928c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org58abfd6">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5047e3">2. Computation</a>
|
||||
<li><a href="#org2fcc7a3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org69de20f">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgc10e6d2">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org282d549">2.1.1. Get</a></li>
|
||||
<li><a href="#orgcd626bc">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga07ec3e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9413f8d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org0846f43">2.1.5. Test</a></li>
|
||||
<li><a href="#org034a260">2.1.1. Get</a></li>
|
||||
<li><a href="#org788dfd7">2.1.2. Provide</a></li>
|
||||
<li><a href="#org93f7148">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc8cb12d">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgb093566">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org538e556">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgbaf6107">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org293877e">2.2.1. Get</a></li>
|
||||
<li><a href="#org74e9f44">2.2.2. Provide</a></li>
|
||||
<li><a href="#org033f4e1">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbd88969">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgcc45faf">2.2.1. Get</a></li>
|
||||
<li><a href="#org7f82d50">2.2.2. Provide</a></li>
|
||||
<li><a href="#org85430c9">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2442f62">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-org3a2d48b" class="outline-2">
|
||||
<h2 id="org3a2d48b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org768ce2a" class="outline-2">
|
||||
<h2 id="org768ce2a"><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-orge7ddef1" class="outline-3">
|
||||
<h3 id="orge7ddef1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1bbc6b9" class="outline-3">
|
||||
<h3 id="org1bbc6b9"><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-org3f20fa8" class="outline-3">
|
||||
<h3 id="org3f20fa8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2f07846" class="outline-3">
|
||||
<h3 id="org2f07846"><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-org8ebb280" class="outline-3">
|
||||
<h3 id="org8ebb280"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge5b71b2" class="outline-3">
|
||||
<h3 id="orge5b71b2"><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-org0de3c15" class="outline-3">
|
||||
<h3 id="org0de3c15"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org094928c" class="outline-3">
|
||||
<h3 id="org094928c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgbd330b7" class="outline-3">
|
||||
<h3 id="orgbd330b7"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org58abfd6" class="outline-3">
|
||||
<h3 id="org58abfd6"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge5047e3" class="outline-2">
|
||||
<h2 id="orge5047e3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2fcc7a3" class="outline-2">
|
||||
<h2 id="org2fcc7a3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org69de20f" class="outline-3">
|
||||
<h3 id="org69de20f"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgc10e6d2" class="outline-3">
|
||||
<h3 id="orgc10e6d2"><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-org282d549" class="outline-4">
|
||||
<h4 id="org282d549"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org034a260" class="outline-4">
|
||||
<h4 id="org034a260"><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-orgcd626bc" class="outline-4">
|
||||
<h4 id="orgcd626bc"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org788dfd7" class="outline-4">
|
||||
<h4 id="org788dfd7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga07ec3e" class="outline-4">
|
||||
<h4 id="orga07ec3e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org93f7148" class="outline-4">
|
||||
<h4 id="org93f7148"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org52f1812" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a3a7b3" 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-org9413f8d" class="outline-4">
|
||||
<h4 id="org9413f8d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgc8cb12d" class="outline-4">
|
||||
<h4 id="orgc8cb12d"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgb86c9ed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9627544" 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-org0846f43" class="outline-4">
|
||||
<h4 id="org0846f43"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgb093566" class="outline-4">
|
||||
<h4 id="orgb093566"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org538e556" class="outline-3">
|
||||
<h3 id="org538e556"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgbaf6107" class="outline-3">
|
||||
<h3 id="orgbaf6107"><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-org293877e" class="outline-4">
|
||||
<h4 id="org293877e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcc45faf" class="outline-4">
|
||||
<h4 id="orgcc45faf"><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-org74e9f44" class="outline-4">
|
||||
<h4 id="org74e9f44"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7f82d50" class="outline-4">
|
||||
<h4 id="org7f82d50"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org033f4e1" class="outline-4">
|
||||
<h4 id="org033f4e1"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org85430c9" class="outline-4">
|
||||
<h4 id="org85430c9"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org178ad2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c36ec8" 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-orgbd88969" class="outline-4">
|
||||
<h4 id="orgbd88969"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2442f62" class="outline-4">
|
||||
<h4 id="org2442f62"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orge57e37e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2c2bc22" 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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#orgb0865d5">1. Squared distance</a>
|
||||
<li><a href="#org25fec3b">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgba9f1e6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd03b9c9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf663206">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgc344f8a">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3489d3">2. Distance</a>
|
||||
<li><a href="#orge6fefc4">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5e6835">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org5b2b885">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd8fcbfd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga0beb62">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb28887b">2.1.3. Source</a></li>
|
||||
<li><a href="#orge8dc24c">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgdc0732e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd38e282">2.1.2. C header</a></li>
|
||||
<li><a href="#org328c2ae">2.1.3. Source</a></li>
|
||||
<li><a href="#org2df2cd8">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe8ae4f">3. Rescaled Distance</a>
|
||||
<li><a href="#org2b473a2">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9e88f4f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org3c8c738">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org366db9f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga9f35de">3.1.2. C header</a></li>
|
||||
<li><a href="#org7cda8c7">3.1.3. Source</a></li>
|
||||
<li><a href="#orgebd6ebf">3.1.4. Performance</a></li>
|
||||
<li><a href="#org19b345a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3a7e096">3.1.2. C header</a></li>
|
||||
<li><a href="#orgcf79caf">3.1.3. Source</a></li>
|
||||
<li><a href="#org513e11d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4e7bdb">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org58ff37b">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org650bfac">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgce73510">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0865d5" class="outline-2">
|
||||
<h2 id="orgb0865d5"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org25fec3b" class="outline-2">
|
||||
<h2 id="org25fec3b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgba9f1e6" class="outline-3">
|
||||
<h3 id="orgba9f1e6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd03b9c9" class="outline-3">
|
||||
<h3 id="orgd03b9c9"><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="orgba99750" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4140ee6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf663206" class="outline-4">
|
||||
<h4 id="orgf663206"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgc344f8a" class="outline-4">
|
||||
<h4 id="orgc344f8a"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb3489d3" class="outline-2">
|
||||
<h2 id="orgb3489d3"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge6fefc4" class="outline-2">
|
||||
<h2 id="orge6fefc4"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc5e6835" class="outline-3">
|
||||
<h3 id="orgc5e6835"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org5b2b885" class="outline-3">
|
||||
<h3 id="org5b2b885"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -713,7 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orga9f1a8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a6fa51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8fcbfd" class="outline-4">
|
||||
<h4 id="orgd8fcbfd"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdc0732e" class="outline-4">
|
||||
<h4 id="orgdc0732e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0beb62" class="outline-4">
|
||||
<h4 id="orga0beb62"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd38e282" class="outline-4">
|
||||
<h4 id="orgd38e282"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28887b" class="outline-4">
|
||||
<h4 id="orgb28887b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org328c2ae" class="outline-4">
|
||||
<h4 id="org328c2ae"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8dc24c" class="outline-4">
|
||||
<h4 id="orge8dc24c"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2df2cd8" class="outline-4">
|
||||
<h4 id="org2df2cd8"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe8ae4f" class="outline-2">
|
||||
<h2 id="orgfe8ae4f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2b473a2" class="outline-2">
|
||||
<h2 id="org2b473a2"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9e88f4f" class="outline-3">
|
||||
<h3 id="org9e88f4f"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org3c8c738" class="outline-3">
|
||||
<h3 id="org3c8c738"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org9b13456" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d70219" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org366db9f" class="outline-4">
|
||||
<h4 id="org366db9f"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org19b345a" class="outline-4">
|
||||
<h4 id="org19b345a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9f35de" class="outline-4">
|
||||
<h4 id="orga9f35de"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3a7e096" class="outline-4">
|
||||
<h4 id="org3a7e096"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cda8c7" class="outline-4">
|
||||
<h4 id="org7cda8c7"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcf79caf" class="outline-4">
|
||||
<h4 id="orgcf79caf"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebd6ebf" class="outline-4">
|
||||
<h4 id="orgebd6ebf"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org513e11d" class="outline-4">
|
||||
<h4 id="org513e11d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc4e7bdb" class="outline-2">
|
||||
<h2 id="orgc4e7bdb"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org58ff37b" class="outline-2">
|
||||
<h2 id="org58ff37b"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org650bfac" class="outline-3">
|
||||
<h3 id="org650bfac"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgce73510" class="outline-3">
|
||||
<h3 id="orgce73510"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgcdc8383" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc96af17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org19c5e80">1. Context</a>
|
||||
<li><a href="#orga0b9659">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6ae9bb">1.1. Data structure</a></li>
|
||||
<li><a href="#org60f9a83">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org608f785">1.3. Access functions</a>
|
||||
<li><a href="#org1fb071b">1.1. Data structure</a></li>
|
||||
<li><a href="#org4fd0671">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga20d41e">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org3f2ae20">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org77aae0e">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org67fad11">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org34cee4b">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org5c86413">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org9d5b5d0">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34eef43">1.4. Test</a></li>
|
||||
<li><a href="#org621d202">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3281d9">2. Computation</a>
|
||||
<li><a href="#org6092cdc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5570605">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org39ddba0">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd03c64e">2.1.1. Get</a></li>
|
||||
<li><a href="#org3ed32a0">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgae98f43">2.1.3. Test</a></li>
|
||||
<li><a href="#org4042493">2.1.1. Get</a></li>
|
||||
<li><a href="#org60b66c6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd359597">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88bfcd6">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgb8aa3d1">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org3ff7936">2.2.1. Get</a></li>
|
||||
<li><a href="#org91169e1">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge988f4d">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd7371f3">2.2.1. Get</a></li>
|
||||
<li><a href="#orgefa9715">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgafc2d02">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org016ae04">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orgff9ab06">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgaeff776">2.3.1. Get</a></li>
|
||||
<li><a href="#org665f98a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org767b554">2.3.3. Test</a></li>
|
||||
<li><a href="#org86133fe">2.3.1. Get</a></li>
|
||||
<li><a href="#org442a573">2.3.2. Compute</a></li>
|
||||
<li><a href="#org42e4242">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5c55d2">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org6e83b5d">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org82f7efc">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbc0ed1f">2.4.2. Compute</a></li>
|
||||
<li><a href="#org600235e">2.4.3. Test</a></li>
|
||||
<li><a href="#org5dc75c9">2.4.1. Get</a></li>
|
||||
<li><a href="#orge64e03b">2.4.2. Compute</a></li>
|
||||
<li><a href="#org25ab747">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org813b9cd">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgcf1cb82">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19c5e80" class="outline-2">
|
||||
<h2 id="org19c5e80"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orga0b9659" class="outline-2">
|
||||
<h2 id="orga0b9659"><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-orgc6ae9bb" class="outline-3">
|
||||
<h3 id="orgc6ae9bb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1fb071b" class="outline-3">
|
||||
<h3 id="org1fb071b"><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-org60f9a83" class="outline-3">
|
||||
<h3 id="org60f9a83"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4fd0671" class="outline-3">
|
||||
<h3 id="org4fd0671"><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-org608f785" class="outline-3">
|
||||
<h3 id="org608f785"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orga20d41e" class="outline-3">
|
||||
<h3 id="orga20d41e"><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-org3f2ae20" class="outline-4">
|
||||
<h4 id="org3f2ae20"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org34cee4b" class="outline-4">
|
||||
<h4 id="org34cee4b"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77aae0e" class="outline-4">
|
||||
<h4 id="org77aae0e"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org5c86413" class="outline-4">
|
||||
<h4 id="org5c86413"><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-org67fad11" class="outline-4">
|
||||
<h4 id="org67fad11"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org9d5b5d0" class="outline-4">
|
||||
<h4 id="org9d5b5d0"><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-org34eef43" class="outline-3">
|
||||
<h3 id="org34eef43"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org621d202" class="outline-3">
|
||||
<h3 id="org621d202"><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-orgd3281d9" class="outline-2">
|
||||
<h2 id="orgd3281d9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6092cdc" class="outline-2">
|
||||
<h2 id="org6092cdc"><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-org5570605" class="outline-3">
|
||||
<h3 id="org5570605"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org39ddba0" class="outline-3">
|
||||
<h3 id="org39ddba0"><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-orgd03c64e" class="outline-4">
|
||||
<h4 id="orgd03c64e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4042493" class="outline-4">
|
||||
<h4 id="org4042493"><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-org3ed32a0" class="outline-4">
|
||||
<h4 id="org3ed32a0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org60b66c6" class="outline-4">
|
||||
<h4 id="org60b66c6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org8a153b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5af02db" 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-orgae98f43" class="outline-4">
|
||||
<h4 id="orgae98f43"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd359597" class="outline-4">
|
||||
<h4 id="orgd359597"><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-org88bfcd6" class="outline-3">
|
||||
<h3 id="org88bfcd6"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgb8aa3d1" class="outline-3">
|
||||
<h3 id="orgb8aa3d1"><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-org3ff7936" class="outline-4">
|
||||
<h4 id="org3ff7936"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd7371f3" class="outline-4">
|
||||
<h4 id="orgd7371f3"><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-org91169e1" class="outline-4">
|
||||
<h4 id="org91169e1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgefa9715" class="outline-4">
|
||||
<h4 id="orgefa9715"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgbd098df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc23c03d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge988f4d" class="outline-4">
|
||||
<h4 id="orge988f4d"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgafc2d02" class="outline-4">
|
||||
<h4 id="orgafc2d02"><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-org016ae04" class="outline-3">
|
||||
<h3 id="org016ae04"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgff9ab06" class="outline-3">
|
||||
<h3 id="orgff9ab06"><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-orgaeff776" class="outline-4">
|
||||
<h4 id="orgaeff776"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org86133fe" class="outline-4">
|
||||
<h4 id="org86133fe"><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-org665f98a" class="outline-4">
|
||||
<h4 id="org665f98a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org442a573" class="outline-4">
|
||||
<h4 id="org442a573"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgd5a7b2b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7b5abf" 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-org767b554" class="outline-4">
|
||||
<h4 id="org767b554"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org42e4242" class="outline-4">
|
||||
<h4 id="org42e4242"><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-orgb5c55d2" class="outline-3">
|
||||
<h3 id="orgb5c55d2"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org6e83b5d" class="outline-3">
|
||||
<h3 id="org6e83b5d"><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-org82f7efc" class="outline-4">
|
||||
<h4 id="org82f7efc"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5dc75c9" class="outline-4">
|
||||
<h4 id="org5dc75c9"><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-orgbc0ed1f" class="outline-4">
|
||||
<h4 id="orgbc0ed1f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orge64e03b" class="outline-4">
|
||||
<h4 id="orge64e03b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org7bc3854" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c5f03c" 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-org600235e" class="outline-4">
|
||||
<h4 id="org600235e"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org25ab747" class="outline-4">
|
||||
<h4 id="org25ab747"><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-org813b9cd" class="outline-3">
|
||||
<h3 id="org813b9cd"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgcf1cb82" class="outline-3">
|
||||
<h3 id="orgcf1cb82"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org7328bb0">-</a></li>
|
||||
<li><a href="#org7358462">1. Decoding errors</a></li>
|
||||
<li><a href="#org62610b6">2. Data structure in context</a></li>
|
||||
<li><a href="#orga313bc1">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5489127">4. Get the error</a></li>
|
||||
<li><a href="#org0f6ce43">5. Failing</a></li>
|
||||
<li><a href="#orgfebe933">6. Last error</a>
|
||||
<li><a href="#org7943e20">-</a></li>
|
||||
<li><a href="#org7cdebc9">1. Decoding errors</a></li>
|
||||
<li><a href="#org9d73b82">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb3480fc">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge1a58bd">4. Get the error</a></li>
|
||||
<li><a href="#org95c6876">5. Failing</a></li>
|
||||
<li><a href="#org4a7246f">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org85d81da">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org2b94dd4">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c21922">7. Helper functions for debugging</a>
|
||||
<li><a href="#org61eb399">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orga8d2d99">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org01b14db">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7328bb0" class="outline-2">
|
||||
<h2 id="org7328bb0">-</h2>
|
||||
<div class="outline-text-2" id="text-org7328bb0">
|
||||
<div id="outline-container-org7943e20" class="outline-2">
|
||||
<h2 id="org7943e20">-</h2>
|
||||
<div class="outline-text-2" id="text-org7943e20">
|
||||
<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="org63dbf18"><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="org67424fd"><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="orga552432" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org473632b" 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-org7358462" class="outline-2">
|
||||
<h2 id="org7358462"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org7cdebc9" class="outline-2">
|
||||
<h2 id="org7cdebc9"><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-org62610b6" class="outline-2">
|
||||
<h2 id="org62610b6"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org9d73b82" class="outline-2">
|
||||
<h2 id="org9d73b82"><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-orga313bc1" class="outline-2">
|
||||
<h2 id="orga313bc1"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgb3480fc" class="outline-2">
|
||||
<h2 id="orgb3480fc"><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-org5489127" class="outline-2">
|
||||
<h2 id="org5489127"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orge1a58bd" class="outline-2">
|
||||
<h2 id="orge1a58bd"><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-org0f6ce43" class="outline-2">
|
||||
<h2 id="org0f6ce43"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org95c6876" class="outline-2">
|
||||
<h2 id="org95c6876"><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-orgfebe933" class="outline-2">
|
||||
<h2 id="orgfebe933"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org4a7246f" class="outline-2">
|
||||
<h2 id="org4a7246f"><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-org85d81da" class="outline-3">
|
||||
<h3 id="org85d81da"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org2b94dd4" class="outline-3">
|
||||
<h3 id="org2b94dd4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c21922" class="outline-2">
|
||||
<h2 id="org6c21922"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org61eb399" class="outline-2">
|
||||
<h2 id="org61eb399"><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-orga8d2d99" class="outline-3">
|
||||
<h3 id="orga8d2d99"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org01b14db" class="outline-3">
|
||||
<h3 id="org01b14db"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org70aa569">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgb1bd8b7">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcf7b06">1.1. Python</a></li>
|
||||
<li><a href="#org45938b7">1.2. C</a></li>
|
||||
<li><a href="#org81d01aa">1.3. Fortran</a></li>
|
||||
<li><a href="#orge975426">1.1. Python</a></li>
|
||||
<li><a href="#orgcee7491">1.2. C</a></li>
|
||||
<li><a href="#org527abb2">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52bc82d">2. Fortran</a>
|
||||
<li><a href="#org38cb4a9">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orge7f7a93">2.1. Checking errors</a></li>
|
||||
<li><a href="#org9d9682a">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgcd1211d">2.1. Checking errors</a></li>
|
||||
<li><a href="#org0c776c0">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70aa569" class="outline-2">
|
||||
<h2 id="org70aa569"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgb1bd8b7" class="outline-2">
|
||||
<h2 id="orgb1bd8b7"><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-orgbcf7b06" class="outline-3">
|
||||
<h3 id="orgbcf7b06"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orge975426" class="outline-3">
|
||||
<h3 id="orge975426"><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-org45938b7" class="outline-3">
|
||||
<h3 id="org45938b7"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgcee7491" class="outline-3">
|
||||
<h3 id="orgcee7491"><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-org81d01aa" class="outline-3">
|
||||
<h3 id="org81d01aa"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org527abb2" class="outline-3">
|
||||
<h3 id="org527abb2"><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-org52bc82d" class="outline-2">
|
||||
<h2 id="org52bc82d"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org38cb4a9" class="outline-2">
|
||||
<h2 id="org38cb4a9"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge7f7a93" class="outline-3">
|
||||
<h3 id="orge7f7a93"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgcd1211d" class="outline-3">
|
||||
<h3 id="orgcd1211d"><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="orgd5efae6"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org7ed6223"><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-org9d9682a" class="outline-3">
|
||||
<h3 id="org9d9682a"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org0c776c0" class="outline-3">
|
||||
<h3 id="org0c776c0"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org36bd0f7">1. Context</a>
|
||||
<li><a href="#org6c1aa2d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge1582fd">1.1. Data structure</a></li>
|
||||
<li><a href="#org8d7b141">1.2. Access functions</a></li>
|
||||
<li><a href="#org7df8d04">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd9fa512">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd0bd5a6">2. Computation</a>
|
||||
<li><a href="#org08d51bb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org597a0f7">2.1. Kinetic energy</a>
|
||||
<li><a href="#org0196f5f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb08ebd5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfe9daef">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2f17336">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgbee54ba">2.1.4. Test</a></li>
|
||||
<li><a href="#org6439e95">2.1.1. Get</a></li>
|
||||
<li><a href="#org9607ceb">2.1.2. Provide</a></li>
|
||||
<li><a href="#org88ba835">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9ad5d33">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org48f9896">2.2. Potential energy</a>
|
||||
<li><a href="#org7d2bb60">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd35d624">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb38b90e">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga6ee467">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org702b273">2.2.4. Test</a></li>
|
||||
<li><a href="#org167377a">2.2.1. Get</a></li>
|
||||
<li><a href="#org7222597">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgfa6fe04">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org9088037">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb3d491">2.3. Local energy</a>
|
||||
<li><a href="#orgd33c559">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org589b343">2.3.1. Get</a></li>
|
||||
<li><a href="#org0cd588f">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2251b40">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6adeec5">2.3.4. Test</a></li>
|
||||
<li><a href="#orgf18413b">2.3.1. Get</a></li>
|
||||
<li><a href="#org0cf7a7b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org9537e33">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org5e78fdd">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9ca021">2.4. Drift vector</a>
|
||||
<li><a href="#org9d7458a">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgd19d46a">2.4.1. Get</a></li>
|
||||
<li><a href="#org4d7436e">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd3f15e5">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgdb5ee78">2.4.4. Test</a></li>
|
||||
<li><a href="#orgec0039c">2.4.1. Get</a></li>
|
||||
<li><a href="#orga3bf190">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgfbe881f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org6c2f950">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-org36bd0f7" class="outline-2">
|
||||
<h2 id="org36bd0f7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6c1aa2d" class="outline-2">
|
||||
<h2 id="org6c1aa2d"><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-orge1582fd" class="outline-3">
|
||||
<h3 id="orge1582fd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7df8d04" class="outline-3">
|
||||
<h3 id="org7df8d04"><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-org8d7b141" class="outline-3">
|
||||
<h3 id="org8d7b141"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd9fa512" class="outline-3">
|
||||
<h3 id="orgd9fa512"><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-orgd0bd5a6" class="outline-2">
|
||||
<h2 id="orgd0bd5a6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org08d51bb" class="outline-2">
|
||||
<h2 id="org08d51bb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org597a0f7" class="outline-3">
|
||||
<h3 id="org597a0f7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org0196f5f" class="outline-3">
|
||||
<h3 id="org0196f5f"><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-orgb08ebd5" class="outline-4">
|
||||
<h4 id="orgb08ebd5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6439e95" class="outline-4">
|
||||
<h4 id="org6439e95"><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-orgfe9daef" class="outline-4">
|
||||
<h4 id="orgfe9daef"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org9607ceb" class="outline-4">
|
||||
<h4 id="org9607ceb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f17336" class="outline-4">
|
||||
<h4 id="org2f17336"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org88ba835" class="outline-4">
|
||||
<h4 id="org88ba835"><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="orgae91626" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09376fb" 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-orgbee54ba" class="outline-4">
|
||||
<h4 id="orgbee54ba"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org9ad5d33" class="outline-4">
|
||||
<h4 id="org9ad5d33"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org48f9896" class="outline-3">
|
||||
<h3 id="org48f9896"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org7d2bb60" class="outline-3">
|
||||
<h3 id="org7d2bb60"><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-orgd35d624" class="outline-4">
|
||||
<h4 id="orgd35d624"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org167377a" class="outline-4">
|
||||
<h4 id="org167377a"><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-orgb38b90e" class="outline-4">
|
||||
<h4 id="orgb38b90e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org7222597" class="outline-4">
|
||||
<h4 id="org7222597"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6ee467" class="outline-4">
|
||||
<h4 id="orga6ee467"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgfa6fe04" class="outline-4">
|
||||
<h4 id="orgfa6fe04"><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="org9414e66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org346206d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org702b273" class="outline-4">
|
||||
<h4 id="org702b273"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org9088037" class="outline-4">
|
||||
<h4 id="org9088037"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdb3d491" class="outline-3">
|
||||
<h3 id="orgdb3d491"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgd33c559" class="outline-3">
|
||||
<h3 id="orgd33c559"><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-org589b343" class="outline-4">
|
||||
<h4 id="org589b343"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf18413b" class="outline-4">
|
||||
<h4 id="orgf18413b"><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-org0cd588f" class="outline-4">
|
||||
<h4 id="org0cd588f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org0cf7a7b" class="outline-4">
|
||||
<h4 id="org0cf7a7b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2251b40" class="outline-4">
|
||||
<h4 id="org2251b40"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org9537e33" class="outline-4">
|
||||
<h4 id="org9537e33"><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="orgad7c1df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf387613" 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-org6adeec5" class="outline-4">
|
||||
<h4 id="org6adeec5"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org5e78fdd" class="outline-4">
|
||||
<h4 id="org5e78fdd"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb9ca021" class="outline-3">
|
||||
<h3 id="orgb9ca021"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org9d7458a" class="outline-3">
|
||||
<h3 id="org9d7458a"><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-orgd19d46a" class="outline-4">
|
||||
<h4 id="orgd19d46a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgec0039c" class="outline-4">
|
||||
<h4 id="orgec0039c"><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-org4d7436e" class="outline-4">
|
||||
<h4 id="org4d7436e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orga3bf190" class="outline-4">
|
||||
<h4 id="orga3bf190"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3f15e5" class="outline-4">
|
||||
<h4 id="orgd3f15e5"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgfbe881f" class="outline-4">
|
||||
<h4 id="orgfbe881f"><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="org784af93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73bc646" 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-orgdb5ee78" class="outline-4">
|
||||
<h4 id="orgdb5ee78"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org6c2f950" class="outline-4">
|
||||
<h4 id="org6c2f950"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org0457ab4">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org2bb64f2">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgda8a353">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org4aab6c1">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org1bf6b00">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfe8589b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf70c84c">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org3135fda">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0457ab4" class="outline-2">
|
||||
<h2 id="org0457ab4"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1bf6b00" class="outline-2">
|
||||
<h2 id="org1bf6b00"><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-org2bb64f2" class="outline-2">
|
||||
<h2 id="org2bb64f2"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgfe8589b" class="outline-2">
|
||||
<h2 id="orgfe8589b"><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-orgda8a353" class="outline-2">
|
||||
<h2 id="orgda8a353"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgf70c84c" class="outline-2">
|
||||
<h2 id="orgf70c84c"><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-org4aab6c1" class="outline-2">
|
||||
<h2 id="org4aab6c1"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org3135fda" class="outline-2">
|
||||
<h2 id="org3135fda"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_mo.html
218
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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org29e0dfb">1. Context</a>
|
||||
<li><a href="#orgd9f5a22">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org772d212">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdf6f395">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org57828b9">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orge8a4171">1.4. Access functions</a>
|
||||
<li><a href="#org68fc97d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf338408">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1a67c44">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org17d7a5f">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3e6b9c">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org69a8d4c">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51cee35">1.5. Update</a>
|
||||
<li><a href="#org0a1851c">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org02d1196">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgaa610ef">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a62170">2. Computation</a>
|
||||
<li><a href="#orgfae2b8c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2139203">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgb41532e">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org4fa79cc">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org7ca7e1e">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgad9fc80">2.2.1. Get</a></li>
|
||||
<li><a href="#org0f645c1">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgec9c75d">2.2.3. Compute</a></li>
|
||||
<li><a href="#org57744eb">2.2.4. HPC version</a>
|
||||
<li><a href="#org9879345">2.2.1. Get</a></li>
|
||||
<li><a href="#org0d7f1f4">2.2.2. Provide</a></li>
|
||||
<li><a href="#org67981a2">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3357b1c">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#org1cfa1ee">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org8181593">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orga144c70">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgc6adbc6">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org36f6dda">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org1e36237">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org5853fd2">2.3.1. Get</a></li>
|
||||
<li><a href="#orgafecd0c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org93abbc9">2.3.3. Compute</a></li>
|
||||
<li><a href="#orga80b26a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf0011eb">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4b360b9">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfeb5ba">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org406e93c">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org4d6f593">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgb4239f4">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org5e210d0">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6f51205">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1e6c832">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgf69c381">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org09567b3">2.5.1. Compute</a></li>
|
||||
<li><a href="#org72eb717">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org48b71e6">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgfdd904c">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge54261b">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org01a06bc">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orge6de3ec">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org6b3aa47">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6dd014c">2.7. Test</a></li>
|
||||
<li><a href="#org693ab93">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29e0dfb" class="outline-2">
|
||||
<h2 id="org29e0dfb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd9f5a22" class="outline-2">
|
||||
<h2 id="orgd9f5a22"><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-org772d212" class="outline-3">
|
||||
<h3 id="org772d212"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org68fc97d" class="outline-3">
|
||||
<h3 id="org68fc97d"><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-orgdf6f395" class="outline-3">
|
||||
<h3 id="orgdf6f395"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf338408" class="outline-3">
|
||||
<h3 id="orgf338408"><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-org57828b9" class="outline-3">
|
||||
<h3 id="org57828b9"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org1a67c44" class="outline-3">
|
||||
<h3 id="org1a67c44"><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-orge8a4171" class="outline-3">
|
||||
<h3 id="orge8a4171"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org17d7a5f" class="outline-3">
|
||||
<h3 id="org17d7a5f"><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-orgc3e6b9c" class="outline-4">
|
||||
<h4 id="orgc3e6b9c"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org69a8d4c" class="outline-4">
|
||||
<h4 id="org69a8d4c"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51cee35" class="outline-3">
|
||||
<h3 id="org51cee35"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org0a1851c" class="outline-3">
|
||||
<h3 id="org0a1851c"><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-org02d1196" class="outline-4">
|
||||
<h4 id="org02d1196"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgaa610ef" class="outline-4">
|
||||
<h4 id="orgaa610ef"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a62170" class="outline-2">
|
||||
<h2 id="org8a62170"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfae2b8c" class="outline-2">
|
||||
<h2 id="orgfae2b8c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2139203" class="outline-3">
|
||||
<h3 id="org2139203"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org4fa79cc" class="outline-3">
|
||||
<h3 id="org4fa79cc"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgb41532e" class="outline-3">
|
||||
<h3 id="orgb41532e"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org7ca7e1e" class="outline-3">
|
||||
<h3 id="org7ca7e1e"><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-orgad9fc80" class="outline-4">
|
||||
<h4 id="orgad9fc80"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9879345" class="outline-4">
|
||||
<h4 id="org9879345"><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-org0f645c1" class="outline-4">
|
||||
<h4 id="org0f645c1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0d7f1f4" class="outline-4">
|
||||
<h4 id="org0d7f1f4"><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-orgec9c75d" class="outline-4">
|
||||
<h4 id="orgec9c75d"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org67981a2" class="outline-4">
|
||||
<h4 id="org67981a2"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orga00e9e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d59848" 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-org57744eb" class="outline-4">
|
||||
<h4 id="org57744eb"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org3357b1c" class="outline-4">
|
||||
<h4 id="org3357b1c"><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-org1cfa1ee" class="outline-5">
|
||||
<h5 id="org1cfa1ee"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orga144c70" class="outline-5">
|
||||
<h5 id="orga144c70"><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
|
||||
@ -1009,23 +1009,32 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=0;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-4 ; n+=4) {
|
||||
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-8 ; n+=8) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coefficient_t_sp + idx[n ]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coefficient_t_sp + idx[n+1]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coefficient_t_sp + idx[n+2]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coefficient_t_sp + idx[n+3]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck5</span> = coefficient_t_sp + idx[n+4]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck6</span> = coefficient_t_sp + idx[n+5]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck7</span> = coefficient_t_sp + idx[n+6]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck8</span> = coefficient_t_sp + idx[n+7]*mo_num;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a11</span> = av1[n ];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a51</span> = av1[n+4];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a61</span> = av1[n+5];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a71</span> = av1[n+6];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">float</span> <span style="color: #a0522d;">a81</span> = av1[n+7];
|
||||
|
||||
IVDEP
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||
vgl_sp[i] += ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||
vgl_sp[i] += ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
||||
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
||||
}
|
||||
}
|
||||
|
||||
@ -1063,8 +1072,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8181593" class="outline-5">
|
||||
<h5 id="org8181593"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orgc6adbc6" class="outline-5">
|
||||
<h5 id="orgc6adbc6"><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
|
||||
@ -1127,23 +1136,32 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=0;
|
||||
|
||||
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-4 ; n+=4) {
|
||||
<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-8 ; n+=8) {
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coefficient_t + idx[n ]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coefficient_t + idx[n+1]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coefficient_t + idx[n+2]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coefficient_t + idx[n+3]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck5</span> = coefficient_t + idx[n+4]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck6</span> = coefficient_t + idx[n+5]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck7</span> = coefficient_t + idx[n+6]*mo_num;
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck8</span> = coefficient_t + idx[n+7]*mo_num;
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a51</span> = av1[n+4];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a61</span> = av1[n+5];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a71</span> = av1[n+6];
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a81</span> = av1[n+7];
|
||||
|
||||
IVDEP
|
||||
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
||||
<span style="color: #483d8b;">#pragma</span> omp simd
|
||||
<span style="color: #483d8b;">#endif</span>
|
||||
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
||||
vgl1[i] += ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
||||
vgl1[i] += ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41 +
|
||||
ck5[i] * a51 + ck6[i] * a61 + ck7[i] * a71 + ck8[i] * a81;
|
||||
}
|
||||
}
|
||||
|
||||
@ -1173,12 +1191,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36f6dda" class="outline-3">
|
||||
<h3 id="org36f6dda"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org1e36237" class="outline-3">
|
||||
<h3 id="org1e36237"><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-org5853fd2" class="outline-4">
|
||||
<h4 id="org5853fd2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga80b26a" class="outline-4">
|
||||
<h4 id="orga80b26a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1202,8 +1220,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafecd0c" class="outline-4">
|
||||
<h4 id="orgafecd0c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf0011eb" class="outline-4">
|
||||
<h4 id="orgf0011eb"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1287,10 +1305,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93abbc9" class="outline-4">
|
||||
<h4 id="org93abbc9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org4b360b9" class="outline-4">
|
||||
<h4 id="org4b360b9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org3ba554a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8852ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1464,14 +1482,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfeb5ba" class="outline-3">
|
||||
<h3 id="orgbfeb5ba"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org406e93c" class="outline-3">
|
||||
<h3 id="org406e93c"><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-org4d6f593" class="outline-4">
|
||||
<h4 id="org4d6f593"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org5e210d0" class="outline-4">
|
||||
<h4 id="org5e210d0"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org6d79da2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7b7149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1710,8 +1728,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4239f4" class="outline-4">
|
||||
<h4 id="orgb4239f4"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6f51205" class="outline-4">
|
||||
<h4 id="org6f51205"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1851,14 +1869,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e6c832" class="outline-3">
|
||||
<h3 id="org1e6c832"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgf69c381" class="outline-3">
|
||||
<h3 id="orgf69c381"><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-org09567b3" class="outline-4">
|
||||
<h4 id="org09567b3"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org48b71e6" class="outline-4">
|
||||
<h4 id="org48b71e6"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgbdbb95c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f314ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2154,8 +2172,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72eb717" class="outline-4">
|
||||
<h4 id="org72eb717"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgfdd904c" class="outline-4">
|
||||
<h4 id="orgfdd904c"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2356,8 +2374,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge54261b" class="outline-3">
|
||||
<h3 id="orge54261b"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org01a06bc" class="outline-3">
|
||||
<h3 id="org01a06bc"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2374,19 +2392,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6de3ec" class="outline-4">
|
||||
<h4 id="orge6de3ec"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6b3aa47" class="outline-4">
|
||||
<h4 id="org6b3aa47"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dd014c" class="outline-3">
|
||||
<h3 id="org6dd014c"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org693ab93" class="outline-3">
|
||||
<h3 id="org693ab93"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org522ee6f">1. Context</a>
|
||||
<li><a href="#org612f57e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8acf59e">1.1. Data structure</a></li>
|
||||
<li><a href="#org370a5e5">1.2. Access functions</a></li>
|
||||
<li><a href="#org377bd36">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgca97b86">1.4. Test</a></li>
|
||||
<li><a href="#org313a8d7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcf81356">1.2. Access functions</a></li>
|
||||
<li><a href="#orge1ae9a2">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga41c608">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9094213">2. Computation</a>
|
||||
<li><a href="#org85c39b6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd5390f">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org640df43">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6b13f28">2.1.1. Get</a></li>
|
||||
<li><a href="#org5af53b7">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbd980ac">2.1.3. Test</a></li>
|
||||
<li><a href="#org1e1ae7b">2.1.1. Get</a></li>
|
||||
<li><a href="#orga5165bb">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd2a423b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee3eb05">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org6b519ce">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org37c20fd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc9fe3c3">2.2.2. Compute</a></li>
|
||||
<li><a href="#org94ce348">2.2.3. Test</a></li>
|
||||
<li><a href="#org6e50d4d">2.2.1. Get</a></li>
|
||||
<li><a href="#org0c4727e">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6feb0d5">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-org522ee6f" class="outline-2">
|
||||
<h2 id="org522ee6f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org612f57e" class="outline-2">
|
||||
<h2 id="org612f57e"><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-org8acf59e" class="outline-3">
|
||||
<h3 id="org8acf59e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org313a8d7" class="outline-3">
|
||||
<h3 id="org313a8d7"><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-org370a5e5" class="outline-3">
|
||||
<h3 id="org370a5e5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgcf81356" class="outline-3">
|
||||
<h3 id="orgcf81356"><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-org377bd36" class="outline-3">
|
||||
<h3 id="org377bd36"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge1ae9a2" class="outline-3">
|
||||
<h3 id="orge1ae9a2"><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-orgca97b86" class="outline-3">
|
||||
<h3 id="orgca97b86"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga41c608" class="outline-3">
|
||||
<h3 id="orga41c608"><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-org9094213" class="outline-2">
|
||||
<h2 id="org9094213"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org85c39b6" class="outline-2">
|
||||
<h2 id="org85c39b6"><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-orgcd5390f" class="outline-3">
|
||||
<h3 id="orgcd5390f"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org640df43" class="outline-3">
|
||||
<h3 id="org640df43"><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-org6b13f28" class="outline-4">
|
||||
<h4 id="org6b13f28"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1e1ae7b" class="outline-4">
|
||||
<h4 id="org1e1ae7b"><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-org5af53b7" class="outline-4">
|
||||
<h4 id="org5af53b7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga5165bb" class="outline-4">
|
||||
<h4 id="orga5165bb"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0db6249" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50bed5c" 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-orgbd980ac" class="outline-4">
|
||||
<h4 id="orgbd980ac"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgd2a423b" class="outline-4">
|
||||
<h4 id="orgd2a423b"><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-orgee3eb05" class="outline-3">
|
||||
<h3 id="orgee3eb05"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org6b519ce" class="outline-3">
|
||||
<h3 id="org6b519ce"><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-org37c20fd" class="outline-4">
|
||||
<h4 id="org37c20fd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6e50d4d" class="outline-4">
|
||||
<h4 id="org6e50d4d"><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-orgc9fe3c3" class="outline-4">
|
||||
<h4 id="orgc9fe3c3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0c4727e" class="outline-4">
|
||||
<h4 id="org0c4727e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org602523f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91b7512" 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-org94ce348" class="outline-4">
|
||||
<h4 id="org94ce348"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org6feb0d5" class="outline-4">
|
||||
<h4 id="org6feb0d5"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#orgdd1afba">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgeffa65a">2. Precision</a></li>
|
||||
<li><a href="#org69ec04d">3. Range</a></li>
|
||||
<li><a href="#org0c2bd43">4. Helper functions</a>
|
||||
<li><a href="#orge0a4826">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgd60b0fb">2. Precision</a></li>
|
||||
<li><a href="#orgf3bc21c">3. Range</a></li>
|
||||
<li><a href="#orga1311a1">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgce93842">4.1. Epsilon</a></li>
|
||||
<li><a href="#org9ce56d1">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#orgda694b5">4.1. Epsilon</a></li>
|
||||
<li><a href="#org55763ec">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3dc421">5. Approximate functions</a>
|
||||
<li><a href="#org91d2fa0">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgda329a7">5.1. Exponential</a></li>
|
||||
<li><a href="#orgd472811">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-orgdd1afba" class="outline-2">
|
||||
<h2 id="orgdd1afba"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orge0a4826" class="outline-2">
|
||||
<h2 id="orge0a4826"><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="orgd876825" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c387e1" 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-orgeffa65a" class="outline-2">
|
||||
<h2 id="orgeffa65a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgd60b0fb" class="outline-2">
|
||||
<h2 id="orgd60b0fb"><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-org69ec04d" class="outline-2">
|
||||
<h2 id="org69ec04d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgf3bc21c" class="outline-2">
|
||||
<h2 id="orgf3bc21c"><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-org0c2bd43" class="outline-2">
|
||||
<h2 id="org0c2bd43"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orga1311a1" class="outline-2">
|
||||
<h2 id="orga1311a1"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgce93842" class="outline-3">
|
||||
<h3 id="orgce93842"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-orgda694b5" class="outline-3">
|
||||
<h3 id="orgda694b5"><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-org9ce56d1" class="outline-3">
|
||||
<h3 id="org9ce56d1"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org55763ec" class="outline-3">
|
||||
<h3 id="org55763ec"><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-orga3dc421" class="outline-2">
|
||||
<h2 id="orga3dc421"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org91d2fa0" class="outline-2">
|
||||
<h2 id="org91d2fa0"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgda329a7" class="outline-3">
|
||||
<h3 id="orgda329a7"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orgd472811" class="outline-3">
|
||||
<h3 id="orgd472811"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#orgc80afc9">1. Context</a>
|
||||
<li><a href="#orgfed751c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd49e5a0">1.1. Data structure</a></li>
|
||||
<li><a href="#orge275583">1.2. Access functions</a>
|
||||
<li><a href="#org33d2bb5">1.1. Data structure</a></li>
|
||||
<li><a href="#org69339aa">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb4a228">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org49130fa">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org6730ef4">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org6403ff9">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0640f90">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc23e767">1.4. Test</a></li>
|
||||
<li><a href="#orgfa7403c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb7345fa">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc80afc9" class="outline-2">
|
||||
<h2 id="orgc80afc9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgfed751c" class="outline-2">
|
||||
<h2 id="orgfed751c"><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-orgd49e5a0" class="outline-3">
|
||||
<h3 id="orgd49e5a0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org33d2bb5" class="outline-3">
|
||||
<h3 id="org33d2bb5"><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-orge275583" class="outline-3">
|
||||
<h3 id="orge275583"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org69339aa" class="outline-3">
|
||||
<h3 id="org69339aa"><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-orgcb4a228" class="outline-4">
|
||||
<h4 id="orgcb4a228"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org6730ef4" class="outline-4">
|
||||
<h4 id="org6730ef4"><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-org49130fa" class="outline-4">
|
||||
<h4 id="org49130fa"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org6403ff9" class="outline-4">
|
||||
<h4 id="org6403ff9"><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-org0640f90" class="outline-3">
|
||||
<h3 id="org0640f90"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgfa7403c" class="outline-3">
|
||||
<h3 id="orgfa7403c"><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-orgc23e767" class="outline-3">
|
||||
<h3 id="orgc23e767"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb7345fa" class="outline-3">
|
||||
<h3 id="orgb7345fa"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org3068025">1. Headers</a></li>
|
||||
<li><a href="#orgb704605">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgb2ce5c4">1. Headers</a></li>
|
||||
<li><a href="#org891f00f">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgc7db8c4">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org7e14e9a">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org92468cb">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf6c1f4e">2.1.2. API</a></li>
|
||||
<li><a href="#org7ebeafe">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgff3123d">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2eac090">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgfac64e0">2.1.2. API</a></li>
|
||||
<li><a href="#orgb9c0986">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf0b7e2c">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcde210b">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org0261d38">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org31a23ef">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdb6adb9">2.1.6. C sources</a></li>
|
||||
<li><a href="#org52b210a">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga339361">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgbd710be">2.1.9. Tests</a></li>
|
||||
<li><a href="#org94c0d0d">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd30ce93">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgbaf1ccb">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb1dc919">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgcb77a99">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0ad72ed">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgee69a0e">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5c9400">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org3cf53f4">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0aee0ee">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf14c59f">3.1.2. API</a></li>
|
||||
<li><a href="#org2fb77e4">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org2f14f8e">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8b9012b">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org515ea22">3.1.2. API</a></li>
|
||||
<li><a href="#org0d40f77">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org67b2b7a">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb21b299">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgbcd8708">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1645c5">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6707c2a">3.1.6. C sources</a></li>
|
||||
<li><a href="#orga3db302">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org827aa5a">3.1.8. Performance</a></li>
|
||||
<li><a href="#orga28cb48">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgaab4fdc">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgcaaa6b6">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3bede26">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62d5eef">4. Woodbury 2x2</a>
|
||||
<li><a href="#orgbbda439">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org8d41b32">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org4b315c9">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8a45e9b">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org43cd79b">4.1.2. API</a></li>
|
||||
<li><a href="#orged1e3f8">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgb531058">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgee96baa">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf10d49c">4.1.2. API</a></li>
|
||||
<li><a href="#orgde1766e">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orge868b5b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org27a2822">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org8c843c6">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfe6d82">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc5d1c91">4.1.6. C sources</a></li>
|
||||
<li><a href="#org2a5fe4c">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc2ff480">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgbb11ec2">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgf007133">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf0126c8">4.1.6. C sources</a></li>
|
||||
<li><a href="#org270e4dd">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7198bcf">4.1.8. Performance</a></li>
|
||||
<li><a href="#org8d0b6fc">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf9f3ce4">5. Woodbury 3x3</a>
|
||||
<li><a href="#org50e6702">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orga2b9485">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org54b9980">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4e14272">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org9668fda">5.1.2. API</a></li>
|
||||
<li><a href="#org7978008">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org6ff14a6">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8bc4435">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org569f961">5.1.2. API</a></li>
|
||||
<li><a href="#org966ad39">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org0b2473a">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org49f1c56">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org89ce1cb">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf04fd1">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9ef3612">5.1.6. C sources</a></li>
|
||||
<li><a href="#org9b79434">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org27e0c3f">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgbb2436a">5.1.9. Tests</a></li>
|
||||
<li><a href="#orge9d9394">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdb1a87b">5.1.6. C sources</a></li>
|
||||
<li><a href="#orga801c72">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgfe5b713">5.1.8. Performance</a></li>
|
||||
<li><a href="#org298f85d">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org763f61f">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgd68a388">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org33b3d88">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org943f847">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org22ea80c">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbc86feb">6.1.2. API</a></li>
|
||||
<li><a href="#org591c1a7">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org73338a3">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0afad2e">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orge851f36">6.1.2. API</a></li>
|
||||
<li><a href="#org93b47a6">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org84a557c">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbee1082">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org6d8adbe">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org447e437">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org18e5381">6.1.6. C source</a></li>
|
||||
<li><a href="#org44d0d14">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4981af5">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org20d083d">6.1.9. Test</a></li>
|
||||
<li><a href="#orge476057">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb236e6a">6.1.6. C source</a></li>
|
||||
<li><a href="#orgc73d42f">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org90f86ff">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org7413f41">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc0bf504">7. End of files</a></li>
|
||||
<li><a href="#org9a08885">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3068025" class="outline-2">
|
||||
<h2 id="org3068025"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgb2ce5c4" class="outline-2">
|
||||
<h2 id="orgb2ce5c4"><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-orgb704605" class="outline-2">
|
||||
<h2 id="orgb704605"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org891f00f" class="outline-2">
|
||||
<h2 id="org891f00f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc7db8c4" class="outline-3">
|
||||
<h3 id="orgc7db8c4"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org7e14e9a" class="outline-3">
|
||||
<h3 id="org7e14e9a"><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-org92468cb" class="outline-4">
|
||||
<h4 id="org92468cb"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2eac090" class="outline-4">
|
||||
<h4 id="org2eac090"><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-orgf6c1f4e" class="outline-4">
|
||||
<h4 id="orgf6c1f4e"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orgfac64e0" class="outline-4">
|
||||
<h4 id="orgfac64e0"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4f6b05b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org30e261f" 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-org7ebeafe" class="outline-4">
|
||||
<h4 id="org7ebeafe"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb9c0986" class="outline-4">
|
||||
<h4 id="orgb9c0986"><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-orgff3123d" class="outline-4">
|
||||
<h4 id="orgff3123d"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf0b7e2c" class="outline-4">
|
||||
<h4 id="orgf0b7e2c"><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-orgcde210b" class="outline-5">
|
||||
<h5 id="orgcde210b"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org0261d38" class="outline-5">
|
||||
<h5 id="org0261d38"><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-org31a23ef" class="outline-4">
|
||||
<h4 id="org31a23ef"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org94c0d0d" class="outline-4">
|
||||
<h4 id="org94c0d0d"><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-orgdb6adb9" class="outline-4">
|
||||
<h4 id="orgdb6adb9"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd30ce93" class="outline-4">
|
||||
<h4 id="orgd30ce93"><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="org24d9f9e"><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="orga0f5b3a"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org9646920"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org6723465"><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="orgdb3b01f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org298cb95"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52b210a" class="outline-4">
|
||||
<h4 id="org52b210a"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgbaf1ccb" class="outline-4">
|
||||
<h4 id="orgbaf1ccb"><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-orga339361" class="outline-4">
|
||||
<h4 id="orga339361"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgb1dc919" class="outline-4">
|
||||
<h4 id="orgb1dc919"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbd710be" class="outline-4">
|
||||
<h4 id="orgbd710be"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgcb77a99" class="outline-4">
|
||||
<h4 id="orgcb77a99"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0ad72ed" class="outline-2">
|
||||
<h2 id="org0ad72ed"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgee69a0e" class="outline-2">
|
||||
<h2 id="orgee69a0e"><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-orgf5c9400" class="outline-3">
|
||||
<h3 id="orgf5c9400"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org3cf53f4" class="outline-3">
|
||||
<h3 id="org3cf53f4"><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-org0aee0ee" class="outline-4">
|
||||
<h4 id="org0aee0ee"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8b9012b" class="outline-4">
|
||||
<h4 id="org8b9012b"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf14c59f" class="outline-4">
|
||||
<h4 id="orgf14c59f"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org515ea22" class="outline-4">
|
||||
<h4 id="org515ea22"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgfb92bec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf1db208" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fb77e4" class="outline-4">
|
||||
<h4 id="org2fb77e4"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org0d40f77" class="outline-4">
|
||||
<h4 id="org0d40f77"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f14f8e" class="outline-4">
|
||||
<h4 id="org2f14f8e"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org67b2b7a" class="outline-4">
|
||||
<h4 id="org67b2b7a"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb21b299" class="outline-5">
|
||||
<h5 id="orgb21b299"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgbcd8708" class="outline-5">
|
||||
<h5 id="orgbcd8708"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1645c5" class="outline-4">
|
||||
<h4 id="orgd1645c5"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orga28cb48" class="outline-4">
|
||||
<h4 id="orga28cb48"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6707c2a" class="outline-4">
|
||||
<h4 id="org6707c2a"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgaab4fdc" class="outline-4">
|
||||
<h4 id="orgaab4fdc"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgb3b14fe"><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="org5345581"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga2fd9c1"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org8d5461a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org97dba9a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4e65672"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3db302" class="outline-4">
|
||||
<h4 id="orga3db302"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgcaaa6b6" class="outline-4">
|
||||
<h4 id="orgcaaa6b6"><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-org827aa5a" class="outline-4">
|
||||
<h4 id="org827aa5a"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3bede26" class="outline-4">
|
||||
<h4 id="org3bede26"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org62d5eef" class="outline-2">
|
||||
<h2 id="org62d5eef"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgbbda439" class="outline-2">
|
||||
<h2 id="orgbbda439"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org8d41b32" class="outline-3">
|
||||
<h3 id="org8d41b32"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org4b315c9" class="outline-3">
|
||||
<h3 id="org4b315c9"><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-org8a45e9b" class="outline-4">
|
||||
<h4 id="org8a45e9b"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgee96baa" class="outline-4">
|
||||
<h4 id="orgee96baa"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43cd79b" class="outline-4">
|
||||
<h4 id="org43cd79b"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orgf10d49c" class="outline-4">
|
||||
<h4 id="orgf10d49c"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgc658030" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71bbb20" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged1e3f8" class="outline-4">
|
||||
<h4 id="orged1e3f8"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgde1766e" class="outline-4">
|
||||
<h4 id="orgde1766e"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb531058" class="outline-4">
|
||||
<h4 id="orgb531058"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge868b5b" class="outline-4">
|
||||
<h4 id="orge868b5b"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27a2822" class="outline-5">
|
||||
<h5 id="org27a2822"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org8c843c6" class="outline-5">
|
||||
<h5 id="org8c843c6"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfe6d82" class="outline-4">
|
||||
<h4 id="orgbfe6d82"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf007133" class="outline-4">
|
||||
<h4 id="orgf007133"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5d1c91" class="outline-4">
|
||||
<h4 id="orgc5d1c91"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf0126c8" class="outline-4">
|
||||
<h4 id="orgf0126c8"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgfa6c298"><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="org3b5c96f"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a5fe4c" class="outline-4">
|
||||
<h4 id="org2a5fe4c"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org270e4dd" class="outline-4">
|
||||
<h4 id="org270e4dd"><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-orgc2ff480" class="outline-4">
|
||||
<h4 id="orgc2ff480"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org7198bcf" class="outline-4">
|
||||
<h4 id="org7198bcf"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb11ec2" class="outline-4">
|
||||
<h4 id="orgbb11ec2"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org8d0b6fc" class="outline-4">
|
||||
<h4 id="org8d0b6fc"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf9f3ce4" class="outline-2">
|
||||
<h2 id="orgf9f3ce4"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org50e6702" class="outline-2">
|
||||
<h2 id="org50e6702"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orga2b9485" class="outline-3">
|
||||
<h3 id="orga2b9485"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org54b9980" class="outline-3">
|
||||
<h3 id="org54b9980"><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-org4e14272" class="outline-4">
|
||||
<h4 id="org4e14272"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8bc4435" class="outline-4">
|
||||
<h4 id="org8bc4435"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9668fda" class="outline-4">
|
||||
<h4 id="org9668fda"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org569f961" class="outline-4">
|
||||
<h4 id="org569f961"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org4d75314" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3efab67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7978008" class="outline-4">
|
||||
<h4 id="org7978008"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org966ad39" class="outline-4">
|
||||
<h4 id="org966ad39"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ff14a6" class="outline-4">
|
||||
<h4 id="org6ff14a6"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org0b2473a" class="outline-4">
|
||||
<h4 id="org0b2473a"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49f1c56" class="outline-5">
|
||||
<h5 id="org49f1c56"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org89ce1cb" class="outline-5">
|
||||
<h5 id="org89ce1cb"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf04fd1" class="outline-4">
|
||||
<h4 id="orgdf04fd1"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orge9d9394" class="outline-4">
|
||||
<h4 id="orge9d9394"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ef3612" class="outline-4">
|
||||
<h4 id="org9ef3612"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgdb1a87b" class="outline-4">
|
||||
<h4 id="orgdb1a87b"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org2842b9b"><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="orgc4794d0"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b79434" class="outline-4">
|
||||
<h4 id="org9b79434"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga801c72" class="outline-4">
|
||||
<h4 id="orga801c72"><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-org27e0c3f" class="outline-4">
|
||||
<h4 id="org27e0c3f"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgfe5b713" class="outline-4">
|
||||
<h4 id="orgfe5b713"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb2436a" class="outline-4">
|
||||
<h4 id="orgbb2436a"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org298f85d" class="outline-4">
|
||||
<h4 id="org298f85d"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org763f61f" class="outline-2">
|
||||
<h2 id="org763f61f"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgd68a388" class="outline-2">
|
||||
<h2 id="orgd68a388"><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-org33b3d88" class="outline-3">
|
||||
<h3 id="org33b3d88"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org943f847" class="outline-3">
|
||||
<h3 id="org943f847"><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-org22ea80c" class="outline-4">
|
||||
<h4 id="org22ea80c"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0afad2e" class="outline-4">
|
||||
<h4 id="org0afad2e"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc86feb" class="outline-4">
|
||||
<h4 id="orgbc86feb"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orge851f36" class="outline-4">
|
||||
<h4 id="orge851f36"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org42536aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ea4043" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org591c1a7" class="outline-4">
|
||||
<h4 id="org591c1a7"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org93b47a6" class="outline-4">
|
||||
<h4 id="org93b47a6"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73338a3" class="outline-4">
|
||||
<h4 id="org73338a3"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org84a557c" class="outline-4">
|
||||
<h4 id="org84a557c"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbee1082" class="outline-5">
|
||||
<h5 id="orgbee1082"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org6d8adbe" class="outline-5">
|
||||
<h5 id="org6d8adbe"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org447e437" class="outline-4">
|
||||
<h4 id="org447e437"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orge476057" class="outline-4">
|
||||
<h4 id="orge476057"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e5381" class="outline-4">
|
||||
<h4 id="org18e5381"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgb236e6a" class="outline-4">
|
||||
<h4 id="orgb236e6a"><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="org2362059"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org728a61b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44d0d14" class="outline-4">
|
||||
<h4 id="org44d0d14"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc73d42f" class="outline-4">
|
||||
<h4 id="orgc73d42f"><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-org4981af5" class="outline-4">
|
||||
<h4 id="org4981af5"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org90f86ff" class="outline-4">
|
||||
<h4 id="org90f86ff"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20d083d" class="outline-4">
|
||||
<h4 id="org20d083d"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org7413f41" class="outline-4">
|
||||
<h4 id="org7413f41"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc0bf504" class="outline-2">
|
||||
<h2 id="orgc0bf504"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org9a08885" class="outline-2">
|
||||
<h2 id="org9a08885"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org8197d3e">1. CHBrClF</a>
|
||||
<li><a href="#org98f766d">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org3155788">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga63acfc">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgaf83447">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgb3678a8">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0a0f35e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5eeb8f4">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org9ee2e43">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org393f2b8">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25ac6a0">2. N2</a>
|
||||
<li><a href="#org4993035">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org41e5020">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3ba2f52">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd6d362a">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge8a720b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4cec918">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgfd091dd">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8197d3e" class="outline-2">
|
||||
<h2 id="org8197d3e"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org98f766d" class="outline-2">
|
||||
<h2 id="org98f766d"><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-org3155788" class="outline-3">
|
||||
<h3 id="org3155788"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0a0f35e" class="outline-3">
|
||||
<h3 id="org0a0f35e"><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-orga63acfc" class="outline-3">
|
||||
<h3 id="orga63acfc"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org5eeb8f4" class="outline-3">
|
||||
<h3 id="org5eeb8f4"><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-orgaf83447" class="outline-3">
|
||||
<h3 id="orgaf83447"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org9ee2e43" class="outline-3">
|
||||
<h3 id="org9ee2e43"><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-orgb3678a8" class="outline-3">
|
||||
<h3 id="orgb3678a8"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org393f2b8" class="outline-3">
|
||||
<h3 id="org393f2b8"><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-org25ac6a0" class="outline-2">
|
||||
<h2 id="org25ac6a0"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org4993035" class="outline-2">
|
||||
<h2 id="org4993035"><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-org41e5020" class="outline-3">
|
||||
<h3 id="org41e5020"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge8a720b" class="outline-3">
|
||||
<h3 id="orge8a720b"><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-org3ba2f52" class="outline-3">
|
||||
<h3 id="org3ba2f52"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4cec918" class="outline-3">
|
||||
<h3 id="org4cec918"><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-orgd6d362a" class="outline-3">
|
||||
<h3 id="orgd6d362a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgfd091dd" class="outline-3">
|
||||
<h3 id="orgfd091dd"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#org3b00552">1. Local functions</a>
|
||||
<li><a href="#orgbbb8a6a">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org94d799d">1.1. Open file</a></li>
|
||||
<li><a href="#org5c1da69">1.2. Electron</a></li>
|
||||
<li><a href="#org1a5436c">1.3. Nucleus</a>
|
||||
<li><a href="#org3573d86">1.1. Open file</a></li>
|
||||
<li><a href="#org36f5093">1.2. Electron</a></li>
|
||||
<li><a href="#orgdb2d0a9">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgd09e5a1">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org031d753">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org6154a92">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org844e7a6">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgcd3be40">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org9639fb5">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54c0719">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org69bea85">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orga7755b4">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org51fd3bf">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgf79915f">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org0c3a4ab">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org1af8ab9">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb57953e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org7a73603">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf25ddcd">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgac7923b">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org1ce49fa">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org0cc6b17">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org8193c9d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org1ef1465">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgf9d39fb">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orgf18fcb1">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org2c42b6d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgadda659">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgc8d22f5">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org0a23a49">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org457cf77">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org67426e5">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org376b9f6">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgced4d6c">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orged5660e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgac15f9d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga58a48c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org545ee2f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org5c98429">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5189c3e">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org50a2e50">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgf358bdb">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0694652">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org0590ed0">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org0cfa6b4">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1646bf4">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org9651206">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b4a493">2. Read everything</a></li>
|
||||
<li><a href="#orgfc36892">3. Test</a>
|
||||
<li><a href="#org780522a">2. Read everything</a></li>
|
||||
<li><a href="#org1faccfe">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org6e4ac1a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2f51d79">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1235475">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgcc25b95">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org035d151">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org8b29065">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org160d472">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgf64d918">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-org3b00552" class="outline-2">
|
||||
<h2 id="org3b00552"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgbbb8a6a" class="outline-2">
|
||||
<h2 id="orgbbb8a6a"><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-org94d799d" class="outline-3">
|
||||
<h3 id="org94d799d"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org3573d86" class="outline-3">
|
||||
<h3 id="org3573d86"><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-org5c1da69" class="outline-3">
|
||||
<h3 id="org5c1da69"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org36f5093" class="outline-3">
|
||||
<h3 id="org36f5093"><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-org1a5436c" class="outline-3">
|
||||
<h3 id="org1a5436c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgdb2d0a9" class="outline-3">
|
||||
<h3 id="orgdb2d0a9"><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-orgd09e5a1" class="outline-4">
|
||||
<h4 id="orgd09e5a1"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org844e7a6" class="outline-4">
|
||||
<h4 id="org844e7a6"><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-org031d753" class="outline-4">
|
||||
<h4 id="org031d753"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgcd3be40" class="outline-4">
|
||||
<h4 id="orgcd3be40"><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-org6154a92" class="outline-4">
|
||||
<h4 id="org6154a92"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org9639fb5" class="outline-4">
|
||||
<h4 id="org9639fb5"><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-org54c0719" class="outline-3">
|
||||
<h3 id="org54c0719"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org69bea85" class="outline-3">
|
||||
<h3 id="org69bea85"><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-orga7755b4" class="outline-4">
|
||||
<h4 id="orga7755b4"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgf18fcb1" class="outline-4">
|
||||
<h4 id="orgf18fcb1"><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-org51fd3bf" class="outline-4">
|
||||
<h4 id="org51fd3bf"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org2c42b6d" class="outline-4">
|
||||
<h4 id="org2c42b6d"><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-orgf79915f" class="outline-4">
|
||||
<h4 id="orgf79915f"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgadda659" class="outline-4">
|
||||
<h4 id="orgadda659"><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-org0c3a4ab" class="outline-4">
|
||||
<h4 id="org0c3a4ab"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgc8d22f5" class="outline-4">
|
||||
<h4 id="orgc8d22f5"><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-org1af8ab9" class="outline-4">
|
||||
<h4 id="org1af8ab9"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org0a23a49" class="outline-4">
|
||||
<h4 id="org0a23a49"><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-orgb57953e" class="outline-4">
|
||||
<h4 id="orgb57953e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org457cf77" class="outline-4">
|
||||
<h4 id="org457cf77"><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-org7a73603" class="outline-4">
|
||||
<h4 id="org7a73603"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org67426e5" class="outline-4">
|
||||
<h4 id="org67426e5"><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-orgf25ddcd" class="outline-4">
|
||||
<h4 id="orgf25ddcd"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org376b9f6" class="outline-4">
|
||||
<h4 id="org376b9f6"><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-orgac7923b" class="outline-4">
|
||||
<h4 id="orgac7923b"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgced4d6c" class="outline-4">
|
||||
<h4 id="orgced4d6c"><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-org1ce49fa" class="outline-4">
|
||||
<h4 id="org1ce49fa"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orged5660e" class="outline-4">
|
||||
<h4 id="orged5660e"><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-org0cc6b17" class="outline-4">
|
||||
<h4 id="org0cc6b17"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgac15f9d" class="outline-4">
|
||||
<h4 id="orgac15f9d"><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-org8193c9d" class="outline-4">
|
||||
<h4 id="org8193c9d"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orga58a48c" class="outline-4">
|
||||
<h4 id="orga58a48c"><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-org1ef1465" class="outline-4">
|
||||
<h4 id="org1ef1465"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org545ee2f" class="outline-4">
|
||||
<h4 id="org545ee2f"><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-orgf9d39fb" class="outline-4">
|
||||
<h4 id="orgf9d39fb"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org5c98429" class="outline-4">
|
||||
<h4 id="org5c98429"><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-org5189c3e" class="outline-3">
|
||||
<h3 id="org5189c3e"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org50a2e50" class="outline-3">
|
||||
<h3 id="org50a2e50"><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-orgf358bdb" class="outline-4">
|
||||
<h4 id="orgf358bdb"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org0590ed0" class="outline-4">
|
||||
<h4 id="org0590ed0"><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-org0694652" class="outline-4">
|
||||
<h4 id="org0694652"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org0cfa6b4" class="outline-4">
|
||||
<h4 id="org0cfa6b4"><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-org1646bf4" class="outline-3">
|
||||
<h3 id="org1646bf4"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org9651206" class="outline-3">
|
||||
<h3 id="org9651206"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1b4a493" class="outline-2">
|
||||
<h2 id="org1b4a493"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org780522a" class="outline-2">
|
||||
<h2 id="org780522a"><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-orgfc36892" class="outline-2">
|
||||
<h2 id="orgfc36892"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org1faccfe" class="outline-2">
|
||||
<h2 id="org1faccfe"><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-org6e4ac1a" class="outline-4">
|
||||
<h4 id="org6e4ac1a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org035d151" class="outline-4">
|
||||
<h4 id="org035d151"><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-org2f51d79" class="outline-4">
|
||||
<h4 id="org2f51d79"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org8b29065" class="outline-4">
|
||||
<h4 id="org8b29065"><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-org1235475" class="outline-4">
|
||||
<h4 id="org1235475"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org160d472" class="outline-4">
|
||||
<h4 id="org160d472"><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-orgcc25b95" class="outline-4">
|
||||
<h4 id="orgcc25b95"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgf64d918" class="outline-4">
|
||||
<h4 id="orgf64d918"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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>
|
||||
<!-- 2024-01-11 Thu 13:34 -->
|
||||
<!-- 2024-01-29 Mon 11:01 -->
|
||||
<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="#orgb81ef43">1. Verificarlo probes</a>
|
||||
<li><a href="#org3984b28">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orge0ca346">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org65a5cad">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgd79d2dc">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org41b537d">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org8835309">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3932818">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4194fb4">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgd9b66fc">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge4cd551">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orge86c56b">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="#org031fb4e">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org1482c03">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb81ef43" class="outline-2">
|
||||
<h2 id="orgb81ef43"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org3984b28" class="outline-2">
|
||||
<h2 id="org3984b28"><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-orge0ca346" class="outline-3">
|
||||
<h3 id="orge0ca346"><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-org3932818" class="outline-3">
|
||||
<h3 id="org3932818"><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-org65a5cad" class="outline-3">
|
||||
<h3 id="org65a5cad"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org4194fb4" class="outline-3">
|
||||
<h3 id="org4194fb4"><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-orgd79d2dc" class="outline-3">
|
||||
<h3 id="orgd79d2dc"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgd9b66fc" class="outline-3">
|
||||
<h3 id="orgd9b66fc"><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-org41b537d" class="outline-3">
|
||||
<h3 id="org41b537d"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orge4cd551" class="outline-3">
|
||||
<h3 id="orge4cd551"><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-org8835309" class="outline-3">
|
||||
<h3 id="org8835309"><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-orge86c56b" class="outline-3">
|
||||
<h3 id="orge86c56b"><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-org031fb4e" class="outline-2">
|
||||
<h2 id="org031fb4e"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org1482c03" class="outline-2">
|
||||
<h2 id="org1482c03"><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: 2024-01-11 Thu 13:34</p>
|
||||
<p class="date">Created: 2024-01-29 Mon 11:01</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