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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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<!-- 2024-07-11 Thu 11:54 -->
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<!-- 2024-11-04 Mon 15:45 -->
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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>
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||||
<p class="date">Created: 2024-07-11 Thu 11:54</p>
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||||
<p class="date">Created: 2024-11-04 Mon 15:45</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-07-11 Thu 11:53 -->
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||||
<!-- 2024-11-04 Mon 15:45 -->
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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="#org42402ce">1. Installing QMCkl</a>
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||||
<li><a href="#org2c1797f">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgf60ea02">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org27669d5">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org2cc6b9c">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#orgbc6a2b0">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="#org51a0960">2. Using QMCkl</a></li>
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||||
<li><a href="#org0950bff">3. Developing in QMCkl</a>
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||||
<li><a href="#orgb28570a">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgc4bcadc">3. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org3f258d6">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgcaa2f48">3.2. Source code editing</a></li>
|
||||
<li><a href="#org1320431">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org12b4044">3.4. Coding rules</a></li>
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||||
<li><a href="#org0364754">3.5. Design of the library</a></li>
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||||
<li><a href="#orgf3bba78">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orgfff69e0">3.7. Application programming interface</a></li>
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||||
<li><a href="#org12df847">3.8. Global state</a></li>
|
||||
<li><a href="#orgee2cdee">3.9. Headers</a></li>
|
||||
<li><a href="#orgddb6ab9">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org040570a">3.11. High-level functions</a></li>
|
||||
<li><a href="#org6ba746b">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org8fc13c3">3.13. Algorithms</a></li>
|
||||
<li><a href="#org9867f51">3.1. Literate programming</a></li>
|
||||
<li><a href="#orga8d4540">3.2. Source code editing</a></li>
|
||||
<li><a href="#org5e8701c">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgab21554">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgdecffba">3.5. Design of the library</a></li>
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||||
<li><a href="#org39ace70">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org3ffdf00">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org3fbf105">3.8. Global state</a></li>
|
||||
<li><a href="#org72ffdcd">3.9. Headers</a></li>
|
||||
<li><a href="#orgfa614c7">3.10. Low-level functions</a></li>
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||||
<li><a href="#org581c6b0">3.11. High-level functions</a></li>
|
||||
<li><a href="#orge7b693d">3.12. Numerical precision</a></li>
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||||
<li><a href="#org5b74cf1">3.13. Algorithms</a></li>
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||||
</ul>
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||||
</li>
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||||
</ul>
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org42402ce" class="outline-2">
|
||||
<h2 id="org42402ce"><span class="section-number-2">1</span> Installing QMCkl</h2>
|
||||
<div id="outline-container-org2c1797f" class="outline-2">
|
||||
<h2 id="org2c1797f"><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-orgf60ea02" class="outline-3">
|
||||
<h3 id="orgf60ea02"><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-org2cc6b9c" class="outline-3">
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||||
<h3 id="org2cc6b9c"><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-org27669d5" class="outline-3">
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||||
<h3 id="org27669d5"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
|
||||
<div id="outline-container-orgbc6a2b0" class="outline-3">
|
||||
<h3 id="orgbc6a2b0"><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-org51a0960" class="outline-2">
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<h2 id="org51a0960"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgb28570a" class="outline-2">
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||||
<h2 id="orgb28570a"><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-org0950bff" class="outline-2">
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||||
<h2 id="org0950bff"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgc4bcadc" class="outline-2">
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||||
<h2 id="orgc4bcadc"><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-org3f258d6" class="outline-3">
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||||
<h3 id="org3f258d6"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-org9867f51" class="outline-3">
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||||
<h3 id="org9867f51"><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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||||
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<div id="outline-container-orgcaa2f48" class="outline-3">
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||||
<h3 id="orgcaa2f48"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orga8d4540" class="outline-3">
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||||
<h3 id="orga8d4540"><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-org1320431" class="outline-3">
|
||||
<h3 id="org1320431"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org5e8701c" class="outline-3">
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||||
<h3 id="org5e8701c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div class="outline-text-3" id="text-3-3">
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||||
<p>
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||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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||||
@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org12b4044" class="outline-3">
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||||
<h3 id="org12b4044"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgab21554" class="outline-3">
|
||||
<h3 id="orgab21554"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<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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||||
|
||||
<div id="outline-container-org0364754" class="outline-3">
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||||
<h3 id="org0364754"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgdecffba" class="outline-3">
|
||||
<h3 id="orgdecffba"><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
|
||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf3bba78" class="outline-3">
|
||||
<h3 id="orgf3bba78"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org39ace70" class="outline-3">
|
||||
<h3 id="org39ace70"><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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||||
|
||||
<div id="outline-container-orgfff69e0" class="outline-3">
|
||||
<h3 id="orgfff69e0"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org3ffdf00" class="outline-3">
|
||||
<h3 id="org3ffdf00"><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>
|
||||
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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||||
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||||
<div id="outline-container-org12df847" class="outline-3">
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||||
<h3 id="org12df847"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org3fbf105" class="outline-3">
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||||
<h3 id="org3fbf105"><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="org69d6f46">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgc262b0a">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
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
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgee2cdee" class="outline-3">
|
||||
<h3 id="orgee2cdee"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org72ffdcd" class="outline-3">
|
||||
<h3 id="org72ffdcd"><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-orgddb6ab9" class="outline-3">
|
||||
<h3 id="orgddb6ab9"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgfa614c7" class="outline-3">
|
||||
<h3 id="orgfa614c7"><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="#org69d6f46"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgc262b0a"><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-org040570a" class="outline-3">
|
||||
<h3 id="org040570a"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org581c6b0" class="outline-3">
|
||||
<h3 id="org581c6b0"><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-org6ba746b" class="outline-3">
|
||||
<h3 id="org6ba746b"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orge7b693d" class="outline-3">
|
||||
<h3 id="orge7b693d"><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="#org69d6f46"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgc262b0a"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fc13c3" class="outline-3">
|
||||
<h3 id="org8fc13c3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org5b74cf1" class="outline-3">
|
||||
<h3 id="org5b74cf1"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
229
qmckl_ao.html
229
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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org4ea9bd3">1. Introduction</a></li>
|
||||
<li><a href="#orgf247842">2. Context</a>
|
||||
<li><a href="#orge6c2982">1. Introduction</a></li>
|
||||
<li><a href="#orgf0099e7">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6e82fe5">2.1. Constant data</a>
|
||||
<li><a href="#orgc6487d9">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb29778">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgda1cfe2">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org60392bc">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org04dd5da">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org3ca1457">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc20bed0">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org569f94d">2.1.2. Access functions</a>
|
||||
<li><a href="#orgb281e39">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1c17a44">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orga3e8d45">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orga7a7710">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org01b7d5b">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org69816b2">2.2. Computed data</a>
|
||||
<li><a href="#org44cadc7">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd08b32">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org154623a">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org2654539">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org883c91d">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org483e5de">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org6a75c92">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org56aae4e">3. Radial part</a>
|
||||
<li><a href="#orgc49771a">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org70103ff">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgbd7ec7e">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org286c3a2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgb469e4b">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6f4de6d">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org62f21c4">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f9df11">4. Polynomial part</a>
|
||||
<li><a href="#org0031801">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org0c131df">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orga296a96">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orge0ae5ed">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org36b3995">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb5361e">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6b001c0">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#orgeab64cd">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org9a40671">5.2. Values only</a>
|
||||
<li><a href="#orgb02b346">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org82e39f4">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1610733">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orge150629">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org00dd8c3">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org443bbb2">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org314980c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org6ab2894">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43ba4cf">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org6072e3a">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org4383703">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgeb3fbee">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org19bcc68">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org42bcf48">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orge5a0747">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org2420837">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-org4ea9bd3" class="outline-2">
|
||||
<h2 id="org4ea9bd3"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orge6c2982" class="outline-2">
|
||||
<h2 id="orge6c2982"><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-orgf247842" class="outline-2">
|
||||
<h2 id="orgf247842"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orgf0099e7" class="outline-2">
|
||||
<h2 id="orgf0099e7"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6e82fe5" class="outline-3">
|
||||
<h3 id="org6e82fe5"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgc6487d9" class="outline-3">
|
||||
<h3 id="orgc6487d9"><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="org3f46730" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org098d71f" 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="orgf9ee69b"><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="org74496a6"><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="org5474bf0"><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="org06fd964"><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-orgdb29778" class="outline-4">
|
||||
<h4 id="orgdb29778"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgda1cfe2" class="outline-4">
|
||||
<h4 id="orgda1cfe2"><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="#orgf247842">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf0099e7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60392bc" class="outline-5">
|
||||
<h5 id="org60392bc"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org3ca1457" class="outline-5">
|
||||
<h5 id="org3ca1457"><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-org04dd5da" class="outline-5">
|
||||
<h5 id="org04dd5da"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgc20bed0" class="outline-5">
|
||||
<h5 id="orgc20bed0"><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-org569f94d" class="outline-4">
|
||||
<h4 id="org569f94d"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgb281e39" class="outline-4">
|
||||
<h4 id="orgb281e39"><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="#orgf247842">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orgf0099e7">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c17a44" class="outline-5">
|
||||
<h5 id="org1c17a44"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orga7a7710" class="outline-5">
|
||||
<h5 id="orga7a7710"><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-orga3e8d45" class="outline-5">
|
||||
<h5 id="orga3e8d45"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org01b7d5b" class="outline-5">
|
||||
<h5 id="org01b7d5b"><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-org69816b2" class="outline-3">
|
||||
<h3 id="org69816b2"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org44cadc7" class="outline-3">
|
||||
<h3 id="org44cadc7"><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-orgfd08b32" class="outline-4">
|
||||
<h4 id="orgfd08b32"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org883c91d" class="outline-4">
|
||||
<h4 id="org883c91d"><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-org154623a" class="outline-4">
|
||||
<h4 id="org154623a"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org483e5de" class="outline-4">
|
||||
<h4 id="org483e5de"><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-org2654539" class="outline-4">
|
||||
<h4 id="org2654539"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org6a75c92" class="outline-4">
|
||||
<h4 id="org6a75c92"><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="#orgbd7ec7e">3.2</a>.
|
||||
See section <a href="#org6f4de6d">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orgbd7ec7e">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org286c3a2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org62f21c4">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org286c3a2">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="#orgcb5361e">5</a>.
|
||||
See section <a href="#org6b001c0">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="#orgcb5361e">5</a>.
|
||||
the current coordinates. See section <a href="#org6b001c0">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56aae4e" class="outline-2">
|
||||
<h2 id="org56aae4e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgc49771a" class="outline-2">
|
||||
<h2 id="orgc49771a"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org70103ff" class="outline-3">
|
||||
<h3 id="org70103ff"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgb469e4b" class="outline-3">
|
||||
<h3 id="orgb469e4b"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd7ec7e" class="outline-3">
|
||||
<h3 id="orgbd7ec7e"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org6f4de6d" class="outline-3">
|
||||
<h3 id="org6f4de6d"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="orge498669" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a2739a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org286c3a2" class="outline-3">
|
||||
<h3 id="org286c3a2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org62f21c4" class="outline-3">
|
||||
<h3 id="org62f21c4"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgba475f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3fd7a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2164,7 +2164,6 @@ Requirements:
|
||||
|
||||
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||
|
||||
! <span style="color: #b22222;">The shift below avoids having an exact zero on a node of the orbital</span>
|
||||
x = coord(ipoint,1) - nucl_coord(inucl,1)
|
||||
y = coord(ipoint,2) - nucl_coord(inucl,2)
|
||||
z = coord(ipoint,3) - nucl_coord(inucl,3)
|
||||
@ -2229,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f9df11" class="outline-2">
|
||||
<h2 id="org8f9df11"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org0031801" class="outline-2">
|
||||
<h2 id="org0031801"><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
|
||||
@ -2250,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c131df" class="outline-3">
|
||||
<h3 id="org0c131df"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orge0ae5ed" class="outline-3">
|
||||
<h3 id="orge0ae5ed"><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>
|
||||
@ -2263,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org512a1f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46a4575" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2404,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga296a96" class="outline-3">
|
||||
<h3 id="orga296a96"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org36b3995" class="outline-3">
|
||||
<h3 id="org36b3995"><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 \(\mathbf{R}_i\)
|
||||
@ -2450,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orga5daef7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a1fb8e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2663,7 +2662,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
! <span style="color: #b22222;">The shift below is such that polynomials will not make the AO equal to zero at the nodes of the orbitals</span>
|
||||
<span style="color: #a020f0;">do</span> i=1,3
|
||||
Y(i) = X(i) - R(i) + 1.d-20
|
||||
Y(i) = (X(i) - R(i)) + 1.d-20
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (lmax == 0) <span style="color: #a020f0;">then</span>
|
||||
@ -3003,7 +3002,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (ldv == 4) {
|
||||
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">tmp</span>[20] = {1.0, X[0]-R[0]+shift, X[1]-R[1]+shift, X[2]-R[2]+shift,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">tmp</span>[20] = {1.0, (X[0]-R[0])+shift, (X[1]-R[1])+shift, (X[2]-R[2])+shift,
|
||||
0.0, 1.0, 0.0, 0.0,
|
||||
0.0, 0.0, 1.0, 0.0,
|
||||
0.0, 0.0, 0.0, 1.0,
|
||||
@ -3027,9 +3026,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
vgl5[k] = 0.0;
|
||||
}
|
||||
vgl1[0] = 1.0;
|
||||
vgl1[1] = X[0]-R[0]+shift;
|
||||
vgl1[2] = X[1]-R[1]+shift;
|
||||
vgl1[3] = X[2]-R[2]+shift;
|
||||
vgl1[1] = (X[0]-R[0])+shift;
|
||||
vgl1[2] = (X[1]-R[1])+shift;
|
||||
vgl1[3] = (X[2]-R[2])+shift;
|
||||
vgl2[1] = 1.0;
|
||||
vgl3[2] = 1.0;
|
||||
vgl4[3] = 1.0;
|
||||
@ -3246,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb5361e" class="outline-2">
|
||||
<h2 id="orgcb5361e"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6b001c0" class="outline-2">
|
||||
<h2 id="org6b001c0"><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-orgeab64cd" class="outline-3">
|
||||
<h3 id="orgeab64cd"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-orgb02b346" class="outline-3">
|
||||
<h3 id="orgb02b346"><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
|
||||
@ -3417,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a40671" class="outline-3">
|
||||
<h3 id="org9a40671"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org82e39f4" class="outline-3">
|
||||
<h3 id="org82e39f4"><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-org1610733" class="outline-4">
|
||||
<h4 id="org1610733"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org443bbb2" class="outline-4">
|
||||
<h4 id="org443bbb2"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org78ea783" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6fbaf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3664,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge150629" class="outline-4">
|
||||
<h4 id="orge150629"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org314980c" class="outline-4">
|
||||
<h4 id="org314980c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org1e441f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58dcd35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3825,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00dd8c3" class="outline-4">
|
||||
<h4 id="org00dd8c3"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org6ab2894" class="outline-4">
|
||||
<h4 id="org6ab2894"><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> (
|
||||
@ -3875,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43ba4cf" class="outline-3">
|
||||
<h3 id="org43ba4cf"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org6072e3a" class="outline-3">
|
||||
<h3 id="org6072e3a"><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-org4383703" class="outline-4">
|
||||
<h4 id="org4383703"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org42bcf48" class="outline-4">
|
||||
<h4 id="org42bcf48"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orga4b074e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0846963" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4150,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb3fbee" class="outline-4">
|
||||
<h4 id="orgeb3fbee"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-orge5a0747" class="outline-4">
|
||||
<h4 id="orge5a0747"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org4387229" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf56dcf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4312,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org19bcc68" class="outline-4">
|
||||
<h4 id="org19bcc68"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org2420837" class="outline-4">
|
||||
<h4 id="org2420837"><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> (
|
||||
@ -4365,7 +4364,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org01b1184">-</a></li>
|
||||
<li><a href="#org9a7d40a">1. Data types</a>
|
||||
<li><a href="#org74951e2">-</a></li>
|
||||
<li><a href="#orgb332a88">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org81ffa3b">1.1. Vector</a></li>
|
||||
<li><a href="#org1f84d55">1.2. Matrix</a></li>
|
||||
<li><a href="#orge91f11f">1.3. Tensor</a></li>
|
||||
<li><a href="#org10b3b76">1.4. Reshaping</a>
|
||||
<li><a href="#orgfb8a49a">1.1. Vector</a></li>
|
||||
<li><a href="#orgd1b712f">1.2. Matrix</a></li>
|
||||
<li><a href="#org801d299">1.3. Tensor</a></li>
|
||||
<li><a href="#org9c0041c">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org703daf4">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org4a6ac7c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org17aeaaf">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgd46b4c7">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb32c4ae">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org69e1298">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org3637dff">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1fd7058">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org733534c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org9a82825">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org741e543">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgdfc3c03">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe572f6">1.5. Access macros</a></li>
|
||||
<li><a href="#orgca146b2">1.6. Set all elements</a>
|
||||
<li><a href="#orge104d58">1.5. Access macros</a></li>
|
||||
<li><a href="#org38a426c">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org5753b51">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgd15234a">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org38a6e21">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org955e96e">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgb7177f1">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org5a18af3">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d86b54">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org50e7cf1">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgdcddf30">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org7538bdb">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0501bc8">2. Matrix operations</a>
|
||||
<li><a href="#org6b2cc64">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org760dd41">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org9c4516f">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org8f3fdba">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgabde34d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org9a02a30">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org1f59188">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org8b66411">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orge0749a5">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1fb05f7">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org7ad2533">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org755ea0b">2.5.1. C interface</a></li>
|
||||
<li><a href="#org8ea89a8">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc841ef1">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orga016e98">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62d5d7b">3. Utilities</a></li>
|
||||
<li><a href="#org03114a5">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01b1184" class="outline-2">
|
||||
<h2 id="org01b1184">-</h2>
|
||||
<div class="outline-text-2" id="text-org01b1184">
|
||||
<div id="outline-container-org74951e2" class="outline-2">
|
||||
<h2 id="org74951e2">-</h2>
|
||||
<div class="outline-text-2" id="text-org74951e2">
|
||||
<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-org9a7d40a" class="outline-2">
|
||||
<h2 id="org9a7d40a"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgb332a88" class="outline-2">
|
||||
<h2 id="orgb332a88"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org81ffa3b" class="outline-3">
|
||||
<h3 id="org81ffa3b"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgfb8a49a" class="outline-3">
|
||||
<h3 id="orgfb8a49a"><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-org1f84d55" class="outline-3">
|
||||
<h3 id="org1f84d55"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgd1b712f" class="outline-3">
|
||||
<h3 id="orgd1b712f"><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-orge91f11f" class="outline-3">
|
||||
<h3 id="orge91f11f"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org801d299" class="outline-3">
|
||||
<h3 id="org801d299"><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-org10b3b76" class="outline-3">
|
||||
<h3 id="org10b3b76"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org9c0041c" class="outline-3">
|
||||
<h3 id="org9c0041c"><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-org703daf4" class="outline-4">
|
||||
<h4 id="org703daf4"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org3637dff" class="outline-4">
|
||||
<h4 id="org3637dff"><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-org4a6ac7c" class="outline-4">
|
||||
<h4 id="org4a6ac7c"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org1fd7058" class="outline-4">
|
||||
<h4 id="org1fd7058"><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-org17aeaaf" class="outline-4">
|
||||
<h4 id="org17aeaaf"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org733534c" class="outline-4">
|
||||
<h4 id="org733534c"><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-orgd46b4c7" class="outline-4">
|
||||
<h4 id="orgd46b4c7"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org9a82825" class="outline-4">
|
||||
<h4 id="org9a82825"><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-orgb32c4ae" class="outline-4">
|
||||
<h4 id="orgb32c4ae"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org741e543" class="outline-4">
|
||||
<h4 id="org741e543"><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-org69e1298" class="outline-4">
|
||||
<h4 id="org69e1298"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-orgdfc3c03" class="outline-4">
|
||||
<h4 id="orgdfc3c03"><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-orgfe572f6" class="outline-3">
|
||||
<h3 id="orgfe572f6"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orge104d58" class="outline-3">
|
||||
<h3 id="orge104d58"><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-orgca146b2" class="outline-3">
|
||||
<h3 id="orgca146b2"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org38a426c" class="outline-3">
|
||||
<h3 id="org38a426c"><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-org5753b51" class="outline-4">
|
||||
<h4 id="org5753b51"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org955e96e" class="outline-4">
|
||||
<h4 id="org955e96e"><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-orgd15234a" class="outline-4">
|
||||
<h4 id="orgd15234a"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgb7177f1" class="outline-4">
|
||||
<h4 id="orgb7177f1"><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-org38a6e21" class="outline-4">
|
||||
<h4 id="org38a6e21"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org5a18af3" class="outline-4">
|
||||
<h4 id="org5a18af3"><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-org9d86b54" class="outline-3">
|
||||
<h3 id="org9d86b54"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgdcddf30" class="outline-3">
|
||||
<h3 id="orgdcddf30"><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-org50e7cf1" class="outline-3">
|
||||
<h3 id="org50e7cf1"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org7538bdb" class="outline-3">
|
||||
<h3 id="org7538bdb"><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-org0501bc8" class="outline-2">
|
||||
<h2 id="org0501bc8"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org6b2cc64" class="outline-2">
|
||||
<h2 id="org6b2cc64"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org760dd41" class="outline-3">
|
||||
<h3 id="org760dd41"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org1f59188" class="outline-3">
|
||||
<h3 id="org1f59188"><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="org99ed0b4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82b6087" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c4516f" class="outline-3">
|
||||
<h3 id="org9c4516f"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org8b66411" class="outline-3">
|
||||
<h3 id="org8b66411"><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="orgd690118" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01e9398" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f3fdba" class="outline-3">
|
||||
<h3 id="org8f3fdba"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orge0749a5" class="outline-3">
|
||||
<h3 id="orge0749a5"><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="org283468d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3329f5" 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-orgabde34d" class="outline-3">
|
||||
<h3 id="orgabde34d"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org1fb05f7" class="outline-3">
|
||||
<h3 id="org1fb05f7"><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="org3ec10fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb205fa2" 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-org9a02a30" class="outline-3">
|
||||
<h3 id="org9a02a30"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org7ad2533" class="outline-3">
|
||||
<h3 id="org7ad2533"><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="orgb2aa52c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org54d4f10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org755ea0b" class="outline-4">
|
||||
<h4 id="org755ea0b"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org8ea89a8" class="outline-4">
|
||||
<h4 id="org8ea89a8"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc841ef1" class="outline-3">
|
||||
<h3 id="orgc841ef1"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orga016e98" class="outline-3">
|
||||
<h3 id="orga016e98"><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-org62d5d7b" class="outline-2">
|
||||
<h2 id="org62d5d7b"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org03114a5" class="outline-2">
|
||||
<h2 id="org03114a5"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org33e82bd">1. Context handling</a>
|
||||
<li><a href="#org9f93a3f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org2ff2972">1.1. Data structure</a></li>
|
||||
<li><a href="#org29c144c">1.2. Creation</a></li>
|
||||
<li><a href="#org79c8995">1.3. Locking</a></li>
|
||||
<li><a href="#org5a54897">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orga55bd74">1.5. Destroy</a></li>
|
||||
<li><a href="#orgd4cc2a2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb6ea760">1.2. Creation</a></li>
|
||||
<li><a href="#orga57619a">1.3. Locking</a></li>
|
||||
<li><a href="#org9342a6c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org2dbc583">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33e82bd" class="outline-2">
|
||||
<h2 id="org33e82bd"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9f93a3f" class="outline-2">
|
||||
<h2 id="org9f93a3f"><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="org4901dde"><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="org4edcd4a"><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-org2ff2972" class="outline-3">
|
||||
<h3 id="org2ff2972"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd4cc2a2" class="outline-3">
|
||||
<h3 id="orgd4cc2a2"><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="#org29c144c"><code>qmckl_context_create</code></a> <a href="#orga55bd74"><code>qmckl_context_destroy</code></a> and <a href="#org5a54897"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgb6ea760"><code>qmckl_context_create</code></a> <a href="#org2dbc583"><code>qmckl_context_destroy</code></a> and <a href="#org9342a6c"><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-org29c144c" class="outline-3">
|
||||
<h3 id="org29c144c"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgb6ea760" class="outline-3">
|
||||
<h3 id="orgb6ea760"><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-org79c8995" class="outline-3">
|
||||
<h3 id="org79c8995"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga57619a" class="outline-3">
|
||||
<h3 id="orga57619a"><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-org5a54897" class="outline-3">
|
||||
<h3 id="org5a54897"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org9342a6c" class="outline-3">
|
||||
<h3 id="org9342a6c"><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-orga55bd74" class="outline-3">
|
||||
<h3 id="orga55bd74"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org2dbc583" class="outline-3">
|
||||
<h3 id="org2dbc583"><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: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org04418f0">1. Context</a>
|
||||
<li><a href="#orgd8d2de6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf37b16f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgec949c0">1.2. Access functions</a></li>
|
||||
<li><a href="#org860acc6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4a1424b">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgcddc322">1.5. Test</a></li>
|
||||
<li><a href="#orgc74dac2">1.1. Data structure</a></li>
|
||||
<li><a href="#org11e0bf3">1.2. Access functions</a></li>
|
||||
<li><a href="#org35d348e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgafa9f26">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8ca6114">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org825ec0e">2. Computation</a>
|
||||
<li><a href="#org9376b37">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0d492b4">2.1. Determinant matrix</a>
|
||||
<li><a href="#org9477108">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org3d29be4">2.1.1. Get</a></li>
|
||||
<li><a href="#orga7581e0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org40c86ab">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4a32700">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org0d52464">2.1.5. Test</a></li>
|
||||
<li><a href="#orgc376329">2.1.1. Get</a></li>
|
||||
<li><a href="#org2dc218d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb081c62">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4c3a537">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org474fe66">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d5af5e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgf28628d">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org96ca4ea">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ca7b30">2.2.2. Provide</a></li>
|
||||
<li><a href="#org977b6d8">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc66c48c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org4cd00a0">2.2.1. Get</a></li>
|
||||
<li><a href="#org908ac63">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgfa7028d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org11c44fc">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-org04418f0" class="outline-2">
|
||||
<h2 id="org04418f0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd8d2de6" class="outline-2">
|
||||
<h2 id="orgd8d2de6"><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-orgf37b16f" class="outline-3">
|
||||
<h3 id="orgf37b16f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc74dac2" class="outline-3">
|
||||
<h3 id="orgc74dac2"><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-orgec949c0" class="outline-3">
|
||||
<h3 id="orgec949c0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org11e0bf3" class="outline-3">
|
||||
<h3 id="org11e0bf3"><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-org860acc6" class="outline-3">
|
||||
<h3 id="org860acc6"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org35d348e" class="outline-3">
|
||||
<h3 id="org35d348e"><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-org4a1424b" class="outline-3">
|
||||
<h3 id="org4a1424b"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgafa9f26" class="outline-3">
|
||||
<h3 id="orgafa9f26"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgcddc322" class="outline-3">
|
||||
<h3 id="orgcddc322"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org8ca6114" class="outline-3">
|
||||
<h3 id="org8ca6114"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org825ec0e" class="outline-2">
|
||||
<h2 id="org825ec0e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9376b37" class="outline-2">
|
||||
<h2 id="org9376b37"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0d492b4" class="outline-3">
|
||||
<h3 id="org0d492b4"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org9477108" class="outline-3">
|
||||
<h3 id="org9477108"><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-org3d29be4" class="outline-4">
|
||||
<h4 id="org3d29be4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc376329" class="outline-4">
|
||||
<h4 id="orgc376329"><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-orga7581e0" class="outline-4">
|
||||
<h4 id="orga7581e0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2dc218d" class="outline-4">
|
||||
<h4 id="org2dc218d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40c86ab" class="outline-4">
|
||||
<h4 id="org40c86ab"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgb081c62" class="outline-4">
|
||||
<h4 id="orgb081c62"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb0860ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8fbc008" 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-org4a32700" class="outline-4">
|
||||
<h4 id="org4a32700"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4c3a537" class="outline-4">
|
||||
<h4 id="org4c3a537"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgf92b2a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf726f25" 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-org0d52464" class="outline-4">
|
||||
<h4 id="org0d52464"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org474fe66" class="outline-4">
|
||||
<h4 id="org474fe66"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d5af5e" class="outline-3">
|
||||
<h3 id="org7d5af5e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgf28628d" class="outline-3">
|
||||
<h3 id="orgf28628d"><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-org96ca4ea" class="outline-4">
|
||||
<h4 id="org96ca4ea"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4cd00a0" class="outline-4">
|
||||
<h4 id="org4cd00a0"><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-org9ca7b30" class="outline-4">
|
||||
<h4 id="org9ca7b30"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org908ac63" class="outline-4">
|
||||
<h4 id="org908ac63"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org977b6d8" class="outline-4">
|
||||
<h4 id="org977b6d8"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgfa7028d" class="outline-4">
|
||||
<h4 id="orgfa7028d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgf1ab2f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa7169b" 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-orgc66c48c" class="outline-4">
|
||||
<h4 id="orgc66c48c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org11c44fc" class="outline-4">
|
||||
<h4 id="org11c44fc"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgca1a59f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org67f6fef" 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: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org6a854ae">1. Squared distance</a>
|
||||
<li><a href="#orgd4fb62d">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga821b4d">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgfc4b2e3">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org15b25e8">1.1.1. Performance</a></li>
|
||||
<li><a href="#org279dac0">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22a4ff9">2. Distance</a>
|
||||
<li><a href="#org6524afe">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7ab4c4e">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgff351d3">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org226f821">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb969944">2.1.2. C header</a></li>
|
||||
<li><a href="#org7286969">2.1.3. Source</a></li>
|
||||
<li><a href="#org99d8f4b">2.1.4. Performance</a></li>
|
||||
<li><a href="#org7bc7896">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb838a55">2.1.2. C header</a></li>
|
||||
<li><a href="#orgac37894">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc3a72de">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32357cb">3. Rescaled Distance</a>
|
||||
<li><a href="#orga789b67">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org70f5c54">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org0ae963e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org37ffc6d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbfb4a0a">3.1.2. C header</a></li>
|
||||
<li><a href="#orga399709">3.1.3. Source</a></li>
|
||||
<li><a href="#orge7a8310">3.1.4. Performance</a></li>
|
||||
<li><a href="#org5a8ccfc">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org93eea38">3.1.2. C header</a></li>
|
||||
<li><a href="#org2dcdce5">3.1.3. Source</a></li>
|
||||
<li><a href="#org8271fa3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd951349">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgb49f5a6">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9e4499">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgbcc5b6b">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a854ae" class="outline-2">
|
||||
<h2 id="org6a854ae"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgd4fb62d" class="outline-2">
|
||||
<h2 id="orgd4fb62d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga821b4d" class="outline-3">
|
||||
<h3 id="orga821b4d"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgfc4b2e3" class="outline-3">
|
||||
<h3 id="orgfc4b2e3"><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="org39fb421" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org12f97f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15b25e8" class="outline-4">
|
||||
<h4 id="org15b25e8"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org279dac0" class="outline-4">
|
||||
<h4 id="org279dac0"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -689,12 +689,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org22a4ff9" class="outline-2">
|
||||
<h2 id="org22a4ff9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org6524afe" class="outline-2">
|
||||
<h2 id="org6524afe"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7ab4c4e" class="outline-3">
|
||||
<h3 id="org7ab4c4e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgff351d3" class="outline-3">
|
||||
<h3 id="orgff351d3"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -712,7 +712,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgcd9661c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8644793" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org226f821" class="outline-4">
|
||||
<h4 id="org226f821"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7bc7896" class="outline-4">
|
||||
<h4 id="org7bc7896"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -832,8 +832,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb969944" class="outline-4">
|
||||
<h4 id="orgb969944"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb838a55" class="outline-4">
|
||||
<h4 id="orgb838a55"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -853,8 +853,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7286969" class="outline-4">
|
||||
<h4 id="org7286969"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgac37894" class="outline-4">
|
||||
<h4 id="orgac37894"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1004,8 +1004,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99d8f4b" class="outline-4">
|
||||
<h4 id="org99d8f4b"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc3a72de" class="outline-4">
|
||||
<h4 id="orgc3a72de"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1015,12 +1015,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32357cb" class="outline-2">
|
||||
<h2 id="org32357cb"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orga789b67" class="outline-2">
|
||||
<h2 id="orga789b67"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org70f5c54" class="outline-3">
|
||||
<h3 id="org70f5c54"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org0ae963e" class="outline-3">
|
||||
<h3 id="org0ae963e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1038,7 +1038,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org7ed9691" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa9e644" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1146,8 +1146,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37ffc6d" class="outline-4">
|
||||
<h4 id="org37ffc6d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5a8ccfc" class="outline-4">
|
||||
<h4 id="org5a8ccfc"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1165,8 +1165,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfb4a0a" class="outline-4">
|
||||
<h4 id="orgbfb4a0a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org93eea38" class="outline-4">
|
||||
<h4 id="org93eea38"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1187,8 +1187,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga399709" class="outline-4">
|
||||
<h4 id="orga399709"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2dcdce5" class="outline-4">
|
||||
<h4 id="org2dcdce5"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1341,8 +1341,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7a8310" class="outline-4">
|
||||
<h4 id="orge7a8310"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8271fa3" class="outline-4">
|
||||
<h4 id="org8271fa3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1351,12 +1351,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd951349" class="outline-2">
|
||||
<h2 id="orgd951349"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgb49f5a6" class="outline-2">
|
||||
<h2 id="orgb49f5a6"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf9e4499" class="outline-3">
|
||||
<h3 id="orgf9e4499"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgbcc5b6b" class="outline-3">
|
||||
<h3 id="orgbcc5b6b"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1411,7 +1411,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org147e0f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org992d5c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org6fb53f4">1. Context</a>
|
||||
<li><a href="#org73ccfcf">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4f49c0c">1.1. Data structure</a></li>
|
||||
<li><a href="#org789d5e0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd0fdcf1">1.3. Access functions</a>
|
||||
<li><a href="#orgb50a3e4">1.1. Data structure</a></li>
|
||||
<li><a href="#org7f4e3a3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2a64fac">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4f3e025">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc922b8d">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgb9396fe">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org3a04309">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgd25c4d7">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org1d88efc">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2aa80f6">1.4. Test</a></li>
|
||||
<li><a href="#org7c8ec73">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6836628">2. Computation</a>
|
||||
<li><a href="#org9198416">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org17ef337">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org7718505">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgae08d85">2.1.1. Get</a></li>
|
||||
<li><a href="#org209b877">2.1.2. Compute</a></li>
|
||||
<li><a href="#org013749c">2.1.3. Test</a></li>
|
||||
<li><a href="#org1f1e9e5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgeca8a55">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgffeaefd">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd7bfe8f">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgb87dec2">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgff9c2e5">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb25167a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1144e27">2.2.3. Test</a></li>
|
||||
<li><a href="#org69f9c47">2.2.1. Get</a></li>
|
||||
<li><a href="#org586a323">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb4c9cc6">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1fb5af">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org414d951">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org88174d2">2.3.1. Get</a></li>
|
||||
<li><a href="#org93b3806">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgee65ab3">2.3.3. Test</a></li>
|
||||
<li><a href="#org30b2500">2.3.1. Get</a></li>
|
||||
<li><a href="#org6058886">2.3.2. Compute</a></li>
|
||||
<li><a href="#org32978f0">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8afdbe6">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org7c6fb7a">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5bc3c8">2.4.1. Get</a></li>
|
||||
<li><a href="#org8e6dc8a">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgff9d880">2.4.3. Test</a></li>
|
||||
<li><a href="#org13c0bdc">2.4.1. Get</a></li>
|
||||
<li><a href="#org9261d4f">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd160ef2">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd52921f">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org146b1a5">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fb53f4" class="outline-2">
|
||||
<h2 id="org6fb53f4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org73ccfcf" class="outline-2">
|
||||
<h2 id="org73ccfcf"><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-org4f49c0c" class="outline-3">
|
||||
<h3 id="org4f49c0c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb50a3e4" class="outline-3">
|
||||
<h3 id="orgb50a3e4"><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-org789d5e0" class="outline-3">
|
||||
<h3 id="org789d5e0"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7f4e3a3" class="outline-3">
|
||||
<h3 id="org7f4e3a3"><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-orgd0fdcf1" class="outline-3">
|
||||
<h3 id="orgd0fdcf1"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org2a64fac" class="outline-3">
|
||||
<h3 id="org2a64fac"><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-org4f3e025" class="outline-4">
|
||||
<h4 id="org4f3e025"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org3a04309" class="outline-4">
|
||||
<h4 id="org3a04309"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc922b8d" class="outline-4">
|
||||
<h4 id="orgc922b8d"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgd25c4d7" class="outline-4">
|
||||
<h4 id="orgd25c4d7"><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-orgb9396fe" class="outline-4">
|
||||
<h4 id="orgb9396fe"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org1d88efc" class="outline-4">
|
||||
<h4 id="org1d88efc"><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-org2aa80f6" class="outline-3">
|
||||
<h3 id="org2aa80f6"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7c8ec73" class="outline-3">
|
||||
<h3 id="org7c8ec73"><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-org6836628" class="outline-2">
|
||||
<h2 id="org6836628"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9198416" class="outline-2">
|
||||
<h2 id="org9198416"><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-org17ef337" class="outline-3">
|
||||
<h3 id="org17ef337"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org7718505" class="outline-3">
|
||||
<h3 id="org7718505"><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-orgae08d85" class="outline-4">
|
||||
<h4 id="orgae08d85"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1f1e9e5" class="outline-4">
|
||||
<h4 id="org1f1e9e5"><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-org209b877" class="outline-4">
|
||||
<h4 id="org209b877"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgeca8a55" class="outline-4">
|
||||
<h4 id="orgeca8a55"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org890a08c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e5f574" 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-org013749c" class="outline-4">
|
||||
<h4 id="org013749c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgffeaefd" class="outline-4">
|
||||
<h4 id="orgffeaefd"><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-orgd7bfe8f" class="outline-3">
|
||||
<h3 id="orgd7bfe8f"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgb87dec2" class="outline-3">
|
||||
<h3 id="orgb87dec2"><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-orgff9c2e5" class="outline-4">
|
||||
<h4 id="orgff9c2e5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org69f9c47" class="outline-4">
|
||||
<h4 id="org69f9c47"><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-orgb25167a" class="outline-4">
|
||||
<h4 id="orgb25167a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org586a323" class="outline-4">
|
||||
<h4 id="org586a323"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge06327c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7dba379" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1144e27" class="outline-4">
|
||||
<h4 id="org1144e27"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb4c9cc6" class="outline-4">
|
||||
<h4 id="orgb4c9cc6"><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-orgf1fb5af" class="outline-3">
|
||||
<h3 id="orgf1fb5af"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org414d951" class="outline-3">
|
||||
<h3 id="org414d951"><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-org88174d2" class="outline-4">
|
||||
<h4 id="org88174d2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org30b2500" class="outline-4">
|
||||
<h4 id="org30b2500"><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-org93b3806" class="outline-4">
|
||||
<h4 id="org93b3806"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org6058886" class="outline-4">
|
||||
<h4 id="org6058886"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orga936e12" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd488ae3" 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-orgee65ab3" class="outline-4">
|
||||
<h4 id="orgee65ab3"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org32978f0" class="outline-4">
|
||||
<h4 id="org32978f0"><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-org8afdbe6" class="outline-3">
|
||||
<h3 id="org8afdbe6"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org7c6fb7a" class="outline-3">
|
||||
<h3 id="org7c6fb7a"><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-orgf5bc3c8" class="outline-4">
|
||||
<h4 id="orgf5bc3c8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org13c0bdc" class="outline-4">
|
||||
<h4 id="org13c0bdc"><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-org8e6dc8a" class="outline-4">
|
||||
<h4 id="org8e6dc8a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org9261d4f" class="outline-4">
|
||||
<h4 id="org9261d4f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org08100e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb141ef8" 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-orgff9d880" class="outline-4">
|
||||
<h4 id="orgff9d880"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgd160ef2" class="outline-4">
|
||||
<h4 id="orgd160ef2"><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-orgd52921f" class="outline-3">
|
||||
<h3 id="orgd52921f"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org146b1a5" class="outline-3">
|
||||
<h3 id="org146b1a5"><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: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#orgf47725e">-</a></li>
|
||||
<li><a href="#org397d0b2">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc3bcbaa">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc3c7e0b">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgfdc59ac">4. Get the error</a></li>
|
||||
<li><a href="#orgf11dbf9">5. Failing</a></li>
|
||||
<li><a href="#org18affa5">6. Last error</a>
|
||||
<li><a href="#org4b3935b">-</a></li>
|
||||
<li><a href="#org7741d2e">1. Decoding errors</a></li>
|
||||
<li><a href="#org16e6e71">2. Data structure in context</a></li>
|
||||
<li><a href="#org895cae6">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org4b9eea9">4. Get the error</a></li>
|
||||
<li><a href="#org7ff0228">5. Failing</a></li>
|
||||
<li><a href="#orga8dbb9e">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org86496fe">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org805b524">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ff0e2f">7. Helper functions for debugging</a>
|
||||
<li><a href="#org3026af6">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd8755bc">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org0b49058">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf47725e" class="outline-2">
|
||||
<h2 id="orgf47725e">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf47725e">
|
||||
<div id="outline-container-org4b3935b" class="outline-2">
|
||||
<h2 id="org4b3935b">-</h2>
|
||||
<div class="outline-text-2" id="text-org4b3935b">
|
||||
<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="org71ac696"><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="org266ea9a"><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="orgf9e7e9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1de222e" 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-org397d0b2" class="outline-2">
|
||||
<h2 id="org397d0b2"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org7741d2e" class="outline-2">
|
||||
<h2 id="org7741d2e"><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-orgc3bcbaa" class="outline-2">
|
||||
<h2 id="orgc3bcbaa"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org16e6e71" class="outline-2">
|
||||
<h2 id="org16e6e71"><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-orgc3c7e0b" class="outline-2">
|
||||
<h2 id="orgc3c7e0b"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org895cae6" class="outline-2">
|
||||
<h2 id="org895cae6"><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-orgfdc59ac" class="outline-2">
|
||||
<h2 id="orgfdc59ac"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org4b9eea9" class="outline-2">
|
||||
<h2 id="org4b9eea9"><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-orgf11dbf9" class="outline-2">
|
||||
<h2 id="orgf11dbf9"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org7ff0228" class="outline-2">
|
||||
<h2 id="org7ff0228"><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-org18affa5" class="outline-2">
|
||||
<h2 id="org18affa5"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orga8dbb9e" class="outline-2">
|
||||
<h2 id="orga8dbb9e"><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-org86496fe" class="outline-3">
|
||||
<h3 id="org86496fe"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org805b524" class="outline-3">
|
||||
<h3 id="org805b524"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ff0e2f" class="outline-2">
|
||||
<h2 id="org2ff0e2f"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org3026af6" class="outline-2">
|
||||
<h2 id="org3026af6"><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-orgd8755bc" class="outline-3">
|
||||
<h3 id="orgd8755bc"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org0b49058" class="outline-3">
|
||||
<h3 id="org0b49058"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org9dbe8f6">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org4f315d6">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org5fbb151">1.1. Python</a></li>
|
||||
<li><a href="#org1dbe4dc">1.2. C</a></li>
|
||||
<li><a href="#orgfd3706e">1.3. Fortran</a></li>
|
||||
<li><a href="#org19adfa0">1.1. Python</a></li>
|
||||
<li><a href="#orgadcbee0">1.2. C</a></li>
|
||||
<li><a href="#org291c1b9">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org82c2598">2. Fortran</a>
|
||||
<li><a href="#org8bbec53">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org18c09fb">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgf9530ad">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org0b4887f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org08a9946">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dbe8f6" class="outline-2">
|
||||
<h2 id="org9dbe8f6"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org4f315d6" class="outline-2">
|
||||
<h2 id="org4f315d6"><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-org5fbb151" class="outline-3">
|
||||
<h3 id="org5fbb151"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org19adfa0" class="outline-3">
|
||||
<h3 id="org19adfa0"><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-org1dbe4dc" class="outline-3">
|
||||
<h3 id="org1dbe4dc"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgadcbee0" class="outline-3">
|
||||
<h3 id="orgadcbee0"><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-orgfd3706e" class="outline-3">
|
||||
<h3 id="orgfd3706e"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org291c1b9" class="outline-3">
|
||||
<h3 id="org291c1b9"><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-org82c2598" class="outline-2">
|
||||
<h2 id="org82c2598"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org8bbec53" class="outline-2">
|
||||
<h2 id="org8bbec53"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org18c09fb" class="outline-3">
|
||||
<h3 id="org18c09fb"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org0b4887f" class="outline-3">
|
||||
<h3 id="org0b4887f"><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="org5c2bc2a"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org158faa3"><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-orgf9530ad" class="outline-3">
|
||||
<h3 id="orgf9530ad"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org08a9946" class="outline-3">
|
||||
<h3 id="org08a9946"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#orgb156781">1. Context</a>
|
||||
<li><a href="#orgdb00e96">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org60d376f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf9553ee">1.2. Access functions</a></li>
|
||||
<li><a href="#orgaa47927">1.1. Data structure</a></li>
|
||||
<li><a href="#org4754c37">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8114174">2. Computation</a>
|
||||
<li><a href="#org4a7518b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe02c94">2.1. Kinetic energy</a>
|
||||
<li><a href="#org48d5135">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgcce59ab">2.1.1. Get</a></li>
|
||||
<li><a href="#org86d38fb">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6ff2487">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org178dd69">2.1.4. Test</a></li>
|
||||
<li><a href="#org305e739">2.1.1. Get</a></li>
|
||||
<li><a href="#orgdfcc374">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6a88cd0">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgcd210e3">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16fe064">2.2. Potential energy</a>
|
||||
<li><a href="#org4f87e6b">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4d2e143">2.2.1. Get</a></li>
|
||||
<li><a href="#org931d0b3">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4483a36">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org13d3969">2.2.4. Test</a></li>
|
||||
<li><a href="#org5e810eb">2.2.1. Get</a></li>
|
||||
<li><a href="#orga5d6cb1">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5f3f8ef">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org6b3f657">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf02fbc6">2.3. Local energy</a>
|
||||
<li><a href="#orgac8b29e">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf078ea">2.3.1. Get</a></li>
|
||||
<li><a href="#org8f193db">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5664db0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org7fa48c9">2.3.4. Test</a></li>
|
||||
<li><a href="#org3acfe0a">2.3.1. Get</a></li>
|
||||
<li><a href="#org5c0850e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8215164">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org17622b6">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe5f531">2.4. Drift vector</a>
|
||||
<li><a href="#org3e42ec4">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org9107e46">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdc08547">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgb678cb7">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge6ee6b8">2.4.4. Test</a></li>
|
||||
<li><a href="#org92e7fa4">2.4.1. Get</a></li>
|
||||
<li><a href="#orgad39c23">2.4.2. Provide</a></li>
|
||||
<li><a href="#org023fbcf">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org119a1a7">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-orgb156781" class="outline-2">
|
||||
<h2 id="orgb156781"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdb00e96" class="outline-2">
|
||||
<h2 id="orgdb00e96"><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-org60d376f" class="outline-3">
|
||||
<h3 id="org60d376f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgaa47927" class="outline-3">
|
||||
<h3 id="orgaa47927"><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-orgf9553ee" class="outline-3">
|
||||
<h3 id="orgf9553ee"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4754c37" class="outline-3">
|
||||
<h3 id="org4754c37"><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-org8114174" class="outline-2">
|
||||
<h2 id="org8114174"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4a7518b" class="outline-2">
|
||||
<h2 id="org4a7518b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbe02c94" class="outline-3">
|
||||
<h3 id="orgbe02c94"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org48d5135" class="outline-3">
|
||||
<h3 id="org48d5135"><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-orgcce59ab" class="outline-4">
|
||||
<h4 id="orgcce59ab"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org305e739" class="outline-4">
|
||||
<h4 id="org305e739"><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-org86d38fb" class="outline-4">
|
||||
<h4 id="org86d38fb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdfcc374" class="outline-4">
|
||||
<h4 id="orgdfcc374"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ff2487" class="outline-4">
|
||||
<h4 id="org6ff2487"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org6a88cd0" class="outline-4">
|
||||
<h4 id="org6a88cd0"><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="org0df269d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70daab8" 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-org178dd69" class="outline-4">
|
||||
<h4 id="org178dd69"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgcd210e3" class="outline-4">
|
||||
<h4 id="orgcd210e3"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org16fe064" class="outline-3">
|
||||
<h3 id="org16fe064"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org4f87e6b" class="outline-3">
|
||||
<h3 id="org4f87e6b"><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-org4d2e143" class="outline-4">
|
||||
<h4 id="org4d2e143"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5e810eb" class="outline-4">
|
||||
<h4 id="org5e810eb"><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-org931d0b3" class="outline-4">
|
||||
<h4 id="org931d0b3"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga5d6cb1" class="outline-4">
|
||||
<h4 id="orga5d6cb1"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4483a36" class="outline-4">
|
||||
<h4 id="org4483a36"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org5f3f8ef" class="outline-4">
|
||||
<h4 id="org5f3f8ef"><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="orgfeb9a2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c01a8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13d3969" class="outline-4">
|
||||
<h4 id="org13d3969"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org6b3f657" class="outline-4">
|
||||
<h4 id="org6b3f657"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf02fbc6" class="outline-3">
|
||||
<h3 id="orgf02fbc6"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgac8b29e" class="outline-3">
|
||||
<h3 id="orgac8b29e"><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-orgdf078ea" class="outline-4">
|
||||
<h4 id="orgdf078ea"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3acfe0a" class="outline-4">
|
||||
<h4 id="org3acfe0a"><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-org8f193db" class="outline-4">
|
||||
<h4 id="org8f193db"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org5c0850e" class="outline-4">
|
||||
<h4 id="org5c0850e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5664db0" class="outline-4">
|
||||
<h4 id="org5664db0"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org8215164" class="outline-4">
|
||||
<h4 id="org8215164"><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="org99cd608" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8eaed15" 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-org7fa48c9" class="outline-4">
|
||||
<h4 id="org7fa48c9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org17622b6" class="outline-4">
|
||||
<h4 id="org17622b6"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbe5f531" class="outline-3">
|
||||
<h3 id="orgbe5f531"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org3e42ec4" class="outline-3">
|
||||
<h3 id="org3e42ec4"><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-org9107e46" class="outline-4">
|
||||
<h4 id="org9107e46"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org92e7fa4" class="outline-4">
|
||||
<h4 id="org92e7fa4"><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-orgdc08547" class="outline-4">
|
||||
<h4 id="orgdc08547"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgad39c23" class="outline-4">
|
||||
<h4 id="orgad39c23"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb678cb7" class="outline-4">
|
||||
<h4 id="orgb678cb7"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org023fbcf" class="outline-4">
|
||||
<h4 id="org023fbcf"><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="org148c18e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4dde503" 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-orge6ee6b8" class="outline-4">
|
||||
<h4 id="orge6ee6b8"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org119a1a7" class="outline-4">
|
||||
<h4 id="org119a1a7"><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: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org2078cbc">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org23bc090">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org09ed761">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org56470fa">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orge97254e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge6e8de9">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgebe2535">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgf8d6115">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2078cbc" class="outline-2">
|
||||
<h2 id="org2078cbc"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orge97254e" class="outline-2">
|
||||
<h2 id="orge97254e"><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-org23bc090" class="outline-2">
|
||||
<h2 id="org23bc090"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orge6e8de9" class="outline-2">
|
||||
<h2 id="orge6e8de9"><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-org09ed761" class="outline-2">
|
||||
<h2 id="org09ed761"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgebe2535" class="outline-2">
|
||||
<h2 id="orgebe2535"><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-org56470fa" class="outline-2">
|
||||
<h2 id="org56470fa"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgf8d6115" class="outline-2">
|
||||
<h2 id="orgf8d6115"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#orgc02dae5">1. Context</a>
|
||||
<li><a href="#orgd87282e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9ee12b">1.1. Data structure</a></li>
|
||||
<li><a href="#org85468e2">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org0cbae21">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgd11a51a">1.4. Access functions</a>
|
||||
<li><a href="#orga00b25b">1.1. Data structure</a></li>
|
||||
<li><a href="#org863cac3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgf63be4c">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgc4547d1">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org538af20">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orged65633">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf49ce3">1.5. Update</a>
|
||||
<li><a href="#orgfe0d9c2">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org063ff72">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org3479d45">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e033c0">2. Computation</a>
|
||||
<li><a href="#org8f957fd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf37cf75">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orge4910e2">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orge91c5a8">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org3017fb8">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org20b652a">2.2.1. Get</a></li>
|
||||
<li><a href="#org82bf62d">2.2.2. Provide</a></li>
|
||||
<li><a href="#org2c3757b">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgaec94ec">2.2.4. HPC version</a>
|
||||
<li><a href="#orgcce392f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdf529fd">2.2.2. Provide</a></li>
|
||||
<li><a href="#org305f032">2.2.3. Compute</a></li>
|
||||
<li><a href="#org01e346e">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orgdda355a">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgba768f9">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orgb30fbb7">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org24f5895">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org697eafa">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org2880683">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1039369">2.3.1. Get</a></li>
|
||||
<li><a href="#org7dabf9e">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgc485d26">2.3.3. Compute</a></li>
|
||||
<li><a href="#org06541b4">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf82af57">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb23dbb5">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21f1b67">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org2e148f3">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgb6c08df">2.4.1. Compute</a></li>
|
||||
<li><a href="#org61d5f51">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org32fdc6b">2.4.1. Compute</a></li>
|
||||
<li><a href="#org626f68a">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf55c9ce">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orge666865">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org4b871fe">2.5.1. Compute</a></li>
|
||||
<li><a href="#org6768b69">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgecc15e5">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgb5df13e">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca67f32">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgcb87009">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org5e9b364">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org9c76828">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd316803">2.7. Test</a></li>
|
||||
<li><a href="#orge55cb3c">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc02dae5" class="outline-2">
|
||||
<h2 id="orgc02dae5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd87282e" class="outline-2">
|
||||
<h2 id="orgd87282e"><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-orgd9ee12b" class="outline-3">
|
||||
<h3 id="orgd9ee12b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga00b25b" class="outline-3">
|
||||
<h3 id="orga00b25b"><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-org85468e2" class="outline-3">
|
||||
<h3 id="org85468e2"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org863cac3" class="outline-3">
|
||||
<h3 id="org863cac3"><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-org0cbae21" class="outline-3">
|
||||
<h3 id="org0cbae21"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgf63be4c" class="outline-3">
|
||||
<h3 id="orgf63be4c"><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-orgd11a51a" class="outline-3">
|
||||
<h3 id="orgd11a51a"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgc4547d1" class="outline-3">
|
||||
<h3 id="orgc4547d1"><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-org538af20" class="outline-4">
|
||||
<h4 id="org538af20"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orged65633" class="outline-4">
|
||||
<h4 id="orged65633"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf49ce3" class="outline-3">
|
||||
<h3 id="orgdf49ce3"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgfe0d9c2" class="outline-3">
|
||||
<h3 id="orgfe0d9c2"><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-org063ff72" class="outline-4">
|
||||
<h4 id="org063ff72"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org3479d45" class="outline-4">
|
||||
<h4 id="org3479d45"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e033c0" class="outline-2">
|
||||
<h2 id="org7e033c0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8f957fd" class="outline-2">
|
||||
<h2 id="org8f957fd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf37cf75" class="outline-3">
|
||||
<h3 id="orgf37cf75"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orge91c5a8" class="outline-3">
|
||||
<h3 id="orge91c5a8"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge4910e2" class="outline-3">
|
||||
<h3 id="orge4910e2"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org3017fb8" class="outline-3">
|
||||
<h3 id="org3017fb8"><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-org20b652a" class="outline-4">
|
||||
<h4 id="org20b652a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcce392f" class="outline-4">
|
||||
<h4 id="orgcce392f"><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-org82bf62d" class="outline-4">
|
||||
<h4 id="org82bf62d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdf529fd" class="outline-4">
|
||||
<h4 id="orgdf529fd"><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-org2c3757b" class="outline-4">
|
||||
<h4 id="org2c3757b"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org305f032" class="outline-4">
|
||||
<h4 id="org305f032"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org31d6843" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org364cfd5" 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-orgaec94ec" class="outline-4">
|
||||
<h4 id="orgaec94ec"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org01e346e" class="outline-4">
|
||||
<h4 id="org01e346e"><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-orgdda355a" class="outline-5">
|
||||
<h5 id="orgdda355a"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orgb30fbb7" class="outline-5">
|
||||
<h5 id="orgb30fbb7"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba768f9" class="outline-5">
|
||||
<h5 id="orgba768f9"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org24f5895" class="outline-5">
|
||||
<h5 id="org24f5895"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org697eafa" class="outline-3">
|
||||
<h3 id="org697eafa"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org2880683" class="outline-3">
|
||||
<h3 id="org2880683"><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-org1039369" class="outline-4">
|
||||
<h4 id="org1039369"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org06541b4" class="outline-4">
|
||||
<h4 id="org06541b4"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dabf9e" class="outline-4">
|
||||
<h4 id="org7dabf9e"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf82af57" class="outline-4">
|
||||
<h4 id="orgf82af57"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc485d26" class="outline-4">
|
||||
<h4 id="orgc485d26"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb23dbb5" class="outline-4">
|
||||
<h4 id="orgb23dbb5"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org836ef2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe757f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1473,14 +1473,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21f1b67" class="outline-3">
|
||||
<h3 id="org21f1b67"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org2e148f3" class="outline-3">
|
||||
<h3 id="org2e148f3"><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-orgb6c08df" class="outline-4">
|
||||
<h4 id="orgb6c08df"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org32fdc6b" class="outline-4">
|
||||
<h4 id="org32fdc6b"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgedc648c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2ad229" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1719,8 +1719,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61d5f51" class="outline-4">
|
||||
<h4 id="org61d5f51"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org626f68a" class="outline-4">
|
||||
<h4 id="org626f68a"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1858,14 +1858,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf55c9ce" class="outline-3">
|
||||
<h3 id="orgf55c9ce"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orge666865" class="outline-3">
|
||||
<h3 id="orge666865"><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-org4b871fe" class="outline-4">
|
||||
<h4 id="org4b871fe"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgecc15e5" class="outline-4">
|
||||
<h4 id="orgecc15e5"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgc479e7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70eef77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6768b69" class="outline-4">
|
||||
<h4 id="org6768b69"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb5df13e" class="outline-4">
|
||||
<h4 id="orgb5df13e"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -2365,8 +2365,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca67f32" class="outline-3">
|
||||
<h3 id="orgca67f32"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgcb87009" class="outline-3">
|
||||
<h3 id="orgcb87009"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
When evaluating Slater determinants, the value of the determinants
|
||||
@ -2383,19 +2383,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e9b364" class="outline-4">
|
||||
<h4 id="org5e9b364"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org9c76828" class="outline-4">
|
||||
<h4 id="org9c76828"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd316803" class="outline-3">
|
||||
<h3 id="orgd316803"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orge55cb3c" class="outline-3">
|
||||
<h3 id="orge55cb3c"><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: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org054d4d1">1. Context</a>
|
||||
<li><a href="#orgb7e4bd2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6af62ee">1.1. Data structure</a></li>
|
||||
<li><a href="#org0663614">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd952a62">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb53c265">1.4. Test</a></li>
|
||||
<li><a href="#orgbb57676">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc4ed91b">1.2. Access functions</a></li>
|
||||
<li><a href="#org7e7dec3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org61017cc">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5366478">2. Computation</a>
|
||||
<li><a href="#org0da1df8">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5121a99">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org2348bf9">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc21d7bf">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ec18a2">2.1.2. Compute</a></li>
|
||||
<li><a href="#org456b54f">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd36907d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc0bc049">2.1.2. Compute</a></li>
|
||||
<li><a href="#org7f068e6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02ac625">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org2e2653b">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgce0119c">2.2.1. Get</a></li>
|
||||
<li><a href="#org33a2584">2.2.2. Compute</a></li>
|
||||
<li><a href="#org32f7835">2.2.3. Test</a></li>
|
||||
<li><a href="#org73fd415">2.2.1. Get</a></li>
|
||||
<li><a href="#org6644b13">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1594d70">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-org054d4d1" class="outline-2">
|
||||
<h2 id="org054d4d1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb7e4bd2" class="outline-2">
|
||||
<h2 id="orgb7e4bd2"><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-org6af62ee" class="outline-3">
|
||||
<h3 id="org6af62ee"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgbb57676" class="outline-3">
|
||||
<h3 id="orgbb57676"><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-org0663614" class="outline-3">
|
||||
<h3 id="org0663614"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc4ed91b" class="outline-3">
|
||||
<h3 id="orgc4ed91b"><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-orgd952a62" class="outline-3">
|
||||
<h3 id="orgd952a62"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7e7dec3" class="outline-3">
|
||||
<h3 id="org7e7dec3"><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-orgb53c265" class="outline-3">
|
||||
<h3 id="orgb53c265"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org61017cc" class="outline-3">
|
||||
<h3 id="org61017cc"><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-org5366478" class="outline-2">
|
||||
<h2 id="org5366478"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0da1df8" class="outline-2">
|
||||
<h2 id="org0da1df8"><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-org5121a99" class="outline-3">
|
||||
<h3 id="org5121a99"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org2348bf9" class="outline-3">
|
||||
<h3 id="org2348bf9"><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-orgc21d7bf" class="outline-4">
|
||||
<h4 id="orgc21d7bf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd36907d" class="outline-4">
|
||||
<h4 id="orgd36907d"><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-org2ec18a2" class="outline-4">
|
||||
<h4 id="org2ec18a2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc0bc049" class="outline-4">
|
||||
<h4 id="orgc0bc049"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org13c1409" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2aedb90" 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-org456b54f" class="outline-4">
|
||||
<h4 id="org456b54f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org7f068e6" class="outline-4">
|
||||
<h4 id="org7f068e6"><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-org02ac625" class="outline-3">
|
||||
<h3 id="org02ac625"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org2e2653b" class="outline-3">
|
||||
<h3 id="org2e2653b"><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-orgce0119c" class="outline-4">
|
||||
<h4 id="orgce0119c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org73fd415" class="outline-4">
|
||||
<h4 id="org73fd415"><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-org33a2584" class="outline-4">
|
||||
<h4 id="org33a2584"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org6644b13" class="outline-4">
|
||||
<h4 id="org6644b13"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org10fb402" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4cb6604" 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-org32f7835" class="outline-4">
|
||||
<h4 id="org32f7835"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1594d70" class="outline-4">
|
||||
<h4 id="org1594d70"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#orgdd3dd3f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org4c64608">2. Precision</a></li>
|
||||
<li><a href="#org0d3b29e">3. Range</a></li>
|
||||
<li><a href="#org7188ecd">4. Helper functions</a>
|
||||
<li><a href="#orgcc835b6">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org23b64b8">2. Precision</a></li>
|
||||
<li><a href="#org7397c17">3. Range</a></li>
|
||||
<li><a href="#orgad3fa4c">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5628f33">4.1. Epsilon</a></li>
|
||||
<li><a href="#org01529c4">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org6900a19">4.1. Epsilon</a></li>
|
||||
<li><a href="#org851b539">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6442b59">5. Approximate functions</a>
|
||||
<li><a href="#org1ae70ea">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf7f3a2">5.1. Exponential</a></li>
|
||||
<li><a href="#org43f5d83">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-orgdd3dd3f" class="outline-2">
|
||||
<h2 id="orgdd3dd3f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgcc835b6" class="outline-2">
|
||||
<h2 id="orgcc835b6"><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="org1b4b9aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00082cc" 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-org4c64608" class="outline-2">
|
||||
<h2 id="org4c64608"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org23b64b8" class="outline-2">
|
||||
<h2 id="org23b64b8"><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-org0d3b29e" class="outline-2">
|
||||
<h2 id="org0d3b29e"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org7397c17" class="outline-2">
|
||||
<h2 id="org7397c17"><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-org7188ecd" class="outline-2">
|
||||
<h2 id="org7188ecd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgad3fa4c" class="outline-2">
|
||||
<h2 id="orgad3fa4c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org5628f33" class="outline-3">
|
||||
<h3 id="org5628f33"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org6900a19" class="outline-3">
|
||||
<h3 id="org6900a19"><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-org01529c4" class="outline-3">
|
||||
<h3 id="org01529c4"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org851b539" class="outline-3">
|
||||
<h3 id="org851b539"><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-org6442b59" class="outline-2">
|
||||
<h2 id="org6442b59"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org1ae70ea" class="outline-2">
|
||||
<h2 id="org1ae70ea"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgcf7f3a2" class="outline-3">
|
||||
<h3 id="orgcf7f3a2"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org43f5d83" class="outline-3">
|
||||
<h3 id="org43f5d83"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#orge3fa8af">1. Context</a>
|
||||
<li><a href="#org71ffd6c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfce870">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdceec58">1.2. Access functions</a>
|
||||
<li><a href="#orgcf52f6e">1.1. Data structure</a></li>
|
||||
<li><a href="#org8a2c5a7">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc34aaa2">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org2bda03f">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org8726d1e">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orge660667">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1c4189">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9c885af">1.4. Test</a></li>
|
||||
<li><a href="#org321f90a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga3b790d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3fa8af" class="outline-2">
|
||||
<h2 id="orge3fa8af"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org71ffd6c" class="outline-2">
|
||||
<h2 id="org71ffd6c"><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-orgcfce870" class="outline-3">
|
||||
<h3 id="orgcfce870"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcf52f6e" class="outline-3">
|
||||
<h3 id="orgcf52f6e"><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-orgdceec58" class="outline-3">
|
||||
<h3 id="orgdceec58"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8a2c5a7" class="outline-3">
|
||||
<h3 id="org8a2c5a7"><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-orgc34aaa2" class="outline-4">
|
||||
<h4 id="orgc34aaa2"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org8726d1e" class="outline-4">
|
||||
<h4 id="org8726d1e"><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-org2bda03f" class="outline-4">
|
||||
<h4 id="org2bda03f"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orge660667" class="outline-4">
|
||||
<h4 id="orge660667"><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-orgd1c4189" class="outline-3">
|
||||
<h3 id="orgd1c4189"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org321f90a" class="outline-3">
|
||||
<h3 id="org321f90a"><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-org9c885af" class="outline-3">
|
||||
<h3 id="org9c885af"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga3b790d" class="outline-3">
|
||||
<h3 id="orga3b790d"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#orgc54f092">1. Headers</a></li>
|
||||
<li><a href="#org5279c1e">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org52dc9e2">1. Headers</a></li>
|
||||
<li><a href="#orga9ad7c3">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org0f17c6e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgea19fc1">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org192504e">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb06494c">2.1.2. API</a></li>
|
||||
<li><a href="#orgc938b48">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org126feac">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge3b85fa">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf6c3f43">2.1.2. API</a></li>
|
||||
<li><a href="#orgd984c8e">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org4a5fa51">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org43787f6">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgd131477">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce17481">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org582c73a">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgcab3467">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6c71dc0">2.1.8. Performance</a></li>
|
||||
<li><a href="#org68d9dd6">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgd76ab07">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0508cdc">2.1.6. C sources</a></li>
|
||||
<li><a href="#org3d2ad21">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga1c86b0">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgcee5eb2">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga20c828">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org2c64667">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org1b7c36e">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgb54c57f">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3e0a55e">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb4f9ecb">3.1.2. API</a></li>
|
||||
<li><a href="#orgfc8e89f">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org7829784">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org8fe67e4">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbb007f0">3.1.2. API</a></li>
|
||||
<li><a href="#orgd628dd8">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org9930be9">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf32d5cd">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgc63df26">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgec055f2">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org471f3c8">3.1.6. C sources</a></li>
|
||||
<li><a href="#org517fe22">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgfea4167">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgd2d85ee">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0d060a7">3.1.6. C sources</a></li>
|
||||
<li><a href="#orga83d3e4">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org783e0e6">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d94ad2">4. Woodbury 2x2</a>
|
||||
<li><a href="#orgb8aae8e">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org27f909e">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orge51f32c">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf95bf16">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgee65978">4.1.2. API</a></li>
|
||||
<li><a href="#org34dba47">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd1e41f3">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org67b0f3f">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgac25818">4.1.2. API</a></li>
|
||||
<li><a href="#orgd7227b4">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf2ebfba">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc88fa56">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgf877347">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c94c4d">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1c89a4f">4.1.6. C sources</a></li>
|
||||
<li><a href="#org8755b43">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org11628c4">4.1.8. Performance</a></li>
|
||||
<li><a href="#org4121433">4.1.9. Tests</a></li>
|
||||
<li><a href="#org6bb307e">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgb76ff69">4.1.6. C sources</a></li>
|
||||
<li><a href="#org086bf44">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf681a7d">4.1.8. Performance</a></li>
|
||||
<li><a href="#org192304f">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf77503f">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgdb75314">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org5d661c3">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org48322eb">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga76bfd2">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org17af467">5.1.2. API</a></li>
|
||||
<li><a href="#orgdf69780">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org77e860c">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org976c340">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org2f7f870">5.1.2. API</a></li>
|
||||
<li><a href="#org550001a">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgedda54f">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org0b74485">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgb66d62c">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78f98c9">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd7e50d4">5.1.6. C sources</a></li>
|
||||
<li><a href="#org8882017">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2ccf2bb">5.1.8. Performance</a></li>
|
||||
<li><a href="#org094e0f0">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgd1a2f89">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9ad0ac6">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgdfe50c6">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8613b81">5.1.8. Performance</a></li>
|
||||
<li><a href="#org0b08524">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd335921">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgad839ac">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge630426">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgf535735">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org783c915">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org6231b86">6.1.2. API</a></li>
|
||||
<li><a href="#org3cc6da5">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org4d72bcc">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orga59c47b">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc68de02">6.1.2. API</a></li>
|
||||
<li><a href="#orgada7b16">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org744077b">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org78900c8">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org2cc1527">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26c2266">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1046341">6.1.6. C source</a></li>
|
||||
<li><a href="#org9bf93ba">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8bc648f">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org6297525">6.1.9. Test</a></li>
|
||||
<li><a href="#org9c4aa26">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org524d99e">6.1.6. C source</a></li>
|
||||
<li><a href="#org3b1433c">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org1ee1b73">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org5f83838">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org312d9f2">7. End of files</a></li>
|
||||
<li><a href="#orgd776767">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc54f092" class="outline-2">
|
||||
<h2 id="orgc54f092"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org52dc9e2" class="outline-2">
|
||||
<h2 id="org52dc9e2"><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-org5279c1e" class="outline-2">
|
||||
<h2 id="org5279c1e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orga9ad7c3" class="outline-2">
|
||||
<h2 id="orga9ad7c3"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0f17c6e" class="outline-3">
|
||||
<h3 id="org0f17c6e"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgea19fc1" class="outline-3">
|
||||
<h3 id="orgea19fc1"><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-org192504e" class="outline-4">
|
||||
<h4 id="org192504e"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge3b85fa" class="outline-4">
|
||||
<h4 id="orge3b85fa"><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-orgb06494c" class="outline-4">
|
||||
<h4 id="orgb06494c"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orgf6c3f43" class="outline-4">
|
||||
<h4 id="orgf6c3f43"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org526de4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf91e3de" 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-orgc938b48" class="outline-4">
|
||||
<h4 id="orgc938b48"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd984c8e" class="outline-4">
|
||||
<h4 id="orgd984c8e"><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-org126feac" class="outline-4">
|
||||
<h4 id="org126feac"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4a5fa51" class="outline-4">
|
||||
<h4 id="org4a5fa51"><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-org43787f6" class="outline-5">
|
||||
<h5 id="org43787f6"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgd131477" class="outline-5">
|
||||
<h5 id="orgd131477"><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-orgce17481" class="outline-4">
|
||||
<h4 id="orgce17481"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd76ab07" class="outline-4">
|
||||
<h4 id="orgd76ab07"><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-org582c73a" class="outline-4">
|
||||
<h4 id="org582c73a"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org0508cdc" class="outline-4">
|
||||
<h4 id="org0508cdc"><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="org2d00474"><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="orgea1620e"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orga6a4583"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4dd4b4b"><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="org71a7e57"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org800d231"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2706,14 +2706,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcab3467" class="outline-4">
|
||||
<h4 id="orgcab3467"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org3d2ad21" class="outline-4">
|
||||
<h4 id="org3d2ad21"><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-org6c71dc0" class="outline-4">
|
||||
<h4 id="org6c71dc0"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga1c86b0" class="outline-4">
|
||||
<h4 id="orga1c86b0"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2722,8 +2722,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org68d9dd6" class="outline-4">
|
||||
<h4 id="org68d9dd6"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgcee5eb2" class="outline-4">
|
||||
<h4 id="orgcee5eb2"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2791,17 +2791,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga20c828" class="outline-2">
|
||||
<h2 id="orga20c828"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org2c64667" class="outline-2">
|
||||
<h2 id="org2c64667"><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-org1b7c36e" class="outline-3">
|
||||
<h3 id="org1b7c36e"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgb54c57f" class="outline-3">
|
||||
<h3 id="orgb54c57f"><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-org3e0a55e" class="outline-4">
|
||||
<h4 id="org3e0a55e"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org8fe67e4" class="outline-4">
|
||||
<h4 id="org8fe67e4"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2829,10 +2829,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4f9ecb" class="outline-4">
|
||||
<h4 id="orgb4f9ecb"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgbb007f0" class="outline-4">
|
||||
<h4 id="orgbb007f0"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org7aba67a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb0db3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2941,8 +2941,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc8e89f" class="outline-4">
|
||||
<h4 id="orgfc8e89f"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd628dd8" class="outline-4">
|
||||
<h4 id="orgd628dd8"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2959,8 +2959,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7829784" class="outline-4">
|
||||
<h4 id="org7829784"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org9930be9" class="outline-4">
|
||||
<h4 id="org9930be9"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3076,8 +3076,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf32d5cd" class="outline-5">
|
||||
<h5 id="orgf32d5cd"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc63df26" class="outline-5">
|
||||
<h5 id="orgc63df26"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3090,8 +3090,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec055f2" class="outline-4">
|
||||
<h4 id="orgec055f2"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd2d85ee" class="outline-4">
|
||||
<h4 id="orgd2d85ee"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3146,8 +3146,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org471f3c8" class="outline-4">
|
||||
<h4 id="org471f3c8"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org0d060a7" class="outline-4">
|
||||
<h4 id="org0d060a7"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3236,7 +3236,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgc9051ac"><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="orgd1a4cab"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
@ -3320,7 +3320,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org7d5895a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org31b9e48"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3412,7 +3412,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org471eb71"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org35b3128"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5380,14 +5380,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org517fe22" class="outline-4">
|
||||
<h4 id="org517fe22"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orga83d3e4" class="outline-4">
|
||||
<h4 id="orga83d3e4"><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-orgfea4167" class="outline-4">
|
||||
<h4 id="orgfea4167"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org783e0e6" class="outline-4">
|
||||
<h4 id="org783e0e6"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5399,17 +5399,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6d94ad2" class="outline-2">
|
||||
<h2 id="org6d94ad2"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgb8aae8e" class="outline-2">
|
||||
<h2 id="orgb8aae8e"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org27f909e" class="outline-3">
|
||||
<h3 id="org27f909e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orge51f32c" class="outline-3">
|
||||
<h3 id="orge51f32c"><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-orgf95bf16" class="outline-4">
|
||||
<h4 id="orgf95bf16"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org67b0f3f" class="outline-4">
|
||||
<h4 id="org67b0f3f"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5433,10 +5433,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee65978" class="outline-4">
|
||||
<h4 id="orgee65978"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orgac25818" class="outline-4">
|
||||
<h4 id="orgac25818"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgdde3384" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org050c930" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5517,8 +5517,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34dba47" class="outline-4">
|
||||
<h4 id="org34dba47"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd7227b4" class="outline-4">
|
||||
<h4 id="orgd7227b4"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5532,8 +5532,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1e41f3" class="outline-4">
|
||||
<h4 id="orgd1e41f3"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf2ebfba" class="outline-4">
|
||||
<h4 id="orgf2ebfba"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5669,8 +5669,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc88fa56" class="outline-5">
|
||||
<h5 id="orgc88fa56"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf877347" class="outline-5">
|
||||
<h5 id="orgf877347"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5683,8 +5683,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c94c4d" class="outline-4">
|
||||
<h4 id="org1c94c4d"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6bb307e" class="outline-4">
|
||||
<h4 id="org6bb307e"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5727,8 +5727,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c89a4f" class="outline-4">
|
||||
<h4 id="org1c89a4f"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgb76ff69" class="outline-4">
|
||||
<h4 id="orgb76ff69"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5812,7 +5812,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgf3ed12a"><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="org305a789"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -7762,14 +7762,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8755b43" class="outline-4">
|
||||
<h4 id="org8755b43"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org086bf44" class="outline-4">
|
||||
<h4 id="org086bf44"><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-org11628c4" class="outline-4">
|
||||
<h4 id="org11628c4"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgf681a7d" class="outline-4">
|
||||
<h4 id="orgf681a7d"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7778,8 +7778,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4121433" class="outline-4">
|
||||
<h4 id="org4121433"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org192304f" class="outline-4">
|
||||
<h4 id="org192304f"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7816,17 +7816,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf77503f" class="outline-2">
|
||||
<h2 id="orgf77503f"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgdb75314" class="outline-2">
|
||||
<h2 id="orgdb75314"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org5d661c3" class="outline-3">
|
||||
<h3 id="org5d661c3"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org48322eb" class="outline-3">
|
||||
<h3 id="org48322eb"><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-orga76bfd2" class="outline-4">
|
||||
<h4 id="orga76bfd2"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org976c340" class="outline-4">
|
||||
<h4 id="org976c340"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7850,10 +7850,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17af467" class="outline-4">
|
||||
<h4 id="org17af467"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org2f7f870" class="outline-4">
|
||||
<h4 id="org2f7f870"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgc18af5d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25f413c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7934,8 +7934,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf69780" class="outline-4">
|
||||
<h4 id="orgdf69780"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org550001a" class="outline-4">
|
||||
<h4 id="org550001a"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7949,8 +7949,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77e860c" class="outline-4">
|
||||
<h4 id="org77e860c"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgedda54f" class="outline-4">
|
||||
<h4 id="orgedda54f"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8095,8 +8095,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b74485" class="outline-5">
|
||||
<h5 id="org0b74485"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgb66d62c" class="outline-5">
|
||||
<h5 id="orgb66d62c"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8109,8 +8109,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78f98c9" class="outline-4">
|
||||
<h4 id="org78f98c9"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd1a2f89" class="outline-4">
|
||||
<h4 id="orgd1a2f89"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8153,8 +8153,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7e50d4" class="outline-4">
|
||||
<h4 id="orgd7e50d4"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org9ad0ac6" class="outline-4">
|
||||
<h4 id="org9ad0ac6"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8264,7 +8264,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgb5d15ac"><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="org5d1d246"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">Updates_index</span>,
|
||||
@ -10634,14 +10634,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8882017" class="outline-4">
|
||||
<h4 id="org8882017"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdfe50c6" class="outline-4">
|
||||
<h4 id="orgdfe50c6"><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-org2ccf2bb" class="outline-4">
|
||||
<h4 id="org2ccf2bb"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8613b81" class="outline-4">
|
||||
<h4 id="org8613b81"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10650,8 +10650,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org094e0f0" class="outline-4">
|
||||
<h4 id="org094e0f0"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org0b08524" class="outline-4">
|
||||
<h4 id="org0b08524"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10688,17 +10688,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd335921" class="outline-2">
|
||||
<h2 id="orgd335921"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgad839ac" class="outline-2">
|
||||
<h2 id="orgad839ac"><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-orge630426" class="outline-3">
|
||||
<h3 id="orge630426"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgf535735" class="outline-3">
|
||||
<h3 id="orgf535735"><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-org783c915" class="outline-4">
|
||||
<h4 id="org783c915"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga59c47b" class="outline-4">
|
||||
<h4 id="orga59c47b"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10722,10 +10722,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6231b86" class="outline-4">
|
||||
<h4 id="org6231b86"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc68de02" class="outline-4">
|
||||
<h4 id="orgc68de02"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org2a046c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga71ccee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10813,8 +10813,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cc6da5" class="outline-4">
|
||||
<h4 id="org3cc6da5"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgada7b16" class="outline-4">
|
||||
<h4 id="orgada7b16"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10829,8 +10829,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d72bcc" class="outline-4">
|
||||
<h4 id="org4d72bcc"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org744077b" class="outline-4">
|
||||
<h4 id="org744077b"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10909,8 +10909,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78900c8" class="outline-5">
|
||||
<h5 id="org78900c8"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org2cc1527" class="outline-5">
|
||||
<h5 id="org2cc1527"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10923,8 +10923,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26c2266" class="outline-4">
|
||||
<h4 id="org26c2266"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org9c4aa26" class="outline-4">
|
||||
<h4 id="org9c4aa26"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10970,11 +10970,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1046341" class="outline-4">
|
||||
<h4 id="org1046341"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org524d99e" class="outline-4">
|
||||
<h4 id="org524d99e"><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="orgab4158b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga0bb3df"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11377,14 +11377,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bf93ba" class="outline-4">
|
||||
<h4 id="org9bf93ba"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org3b1433c" class="outline-4">
|
||||
<h4 id="org3b1433c"><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-org8bc648f" class="outline-4">
|
||||
<h4 id="org8bc648f"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org1ee1b73" class="outline-4">
|
||||
<h4 id="org1ee1b73"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11392,8 +11392,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6297525" class="outline-4">
|
||||
<h4 id="org6297525"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org5f83838" class="outline-4">
|
||||
<h4 id="org5f83838"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11431,8 +11431,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org312d9f2" class="outline-2">
|
||||
<h2 id="org312d9f2"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgd776767" class="outline-2">
|
||||
<h2 id="orgd776767"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org60a2b4e">1. CHBrClF</a>
|
||||
<li><a href="#org92fbc39">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org1ba00ba">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0845787">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org7a0f86f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org117c200">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgcb1f411">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org44746f9">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org34d9521">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd242f9d">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e31cc3">2. N2</a>
|
||||
<li><a href="#org338d86c">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf827e5">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgaa84697">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org73e67cd">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgaf00bb4">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4355786">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org0f059b4">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60a2b4e" class="outline-2">
|
||||
<h2 id="org60a2b4e"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org92fbc39" class="outline-2">
|
||||
<h2 id="org92fbc39"><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-org1ba00ba" class="outline-3">
|
||||
<h3 id="org1ba00ba"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgcb1f411" class="outline-3">
|
||||
<h3 id="orgcb1f411"><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-org0845787" class="outline-3">
|
||||
<h3 id="org0845787"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org44746f9" class="outline-3">
|
||||
<h3 id="org44746f9"><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-org7a0f86f" class="outline-3">
|
||||
<h3 id="org7a0f86f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org34d9521" class="outline-3">
|
||||
<h3 id="org34d9521"><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-org117c200" class="outline-3">
|
||||
<h3 id="org117c200"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd242f9d" class="outline-3">
|
||||
<h3 id="orgd242f9d"><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-org0e31cc3" class="outline-2">
|
||||
<h2 id="org0e31cc3"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org338d86c" class="outline-2">
|
||||
<h2 id="org338d86c"><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-orgbf827e5" class="outline-3">
|
||||
<h3 id="orgbf827e5"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgaf00bb4" class="outline-3">
|
||||
<h3 id="orgaf00bb4"><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-orgaa84697" class="outline-3">
|
||||
<h3 id="orgaa84697"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4355786" class="outline-3">
|
||||
<h3 id="org4355786"><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-org73e67cd" class="outline-3">
|
||||
<h3 id="org73e67cd"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org0f059b4" class="outline-3">
|
||||
<h3 id="org0f059b4"><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: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:53 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#org87ae5f0">1. Local functions</a>
|
||||
<li><a href="#org66b4ba4">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb10fa4">1.1. Open file</a></li>
|
||||
<li><a href="#org3aba535">1.2. Electron</a></li>
|
||||
<li><a href="#org1d74c9c">1.3. Nucleus</a>
|
||||
<li><a href="#org8f5ff8f">1.1. Open file</a></li>
|
||||
<li><a href="#orga111d71">1.2. Electron</a></li>
|
||||
<li><a href="#orge2e0dca">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org2050fce">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgdb7c5e6">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgb1b56a1">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org40b5b86">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9d69893">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgac79af7">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41a9bc0">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org199b2db">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgad3678f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd8a5b2d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgb34fc79">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2707455">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgfea0670">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge635130">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgfa88e8c">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgd0b94b1">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org10a0951">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb7fd5e8">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org43cea1f">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org911dca0">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgcca8d6a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org40a870b">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org900de56">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org037fb56">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org01712e4">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org96fde89">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgfb82d11">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orge98cbdd">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org5d57c37">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org60eeed2">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org1fbe392">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga668aa2">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org7b9a71d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2ca3b96">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org2fdbca8">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2194ed8">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge0c355c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org0cfbcba">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orga77af16">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf31263a">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgb3f1fa2">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgb6ef96f">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0032710">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org065fac9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4a6900">2. Read everything</a></li>
|
||||
<li><a href="#org4c02441">3. Test</a>
|
||||
<li><a href="#orgbd9227a">2. Read everything</a></li>
|
||||
<li><a href="#org6c6e7ef">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org1b58431">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orge07f75c">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgdb1adf3">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd31b388">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgece19ca">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org7c4b05a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org08efe76">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd83fc21">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-org87ae5f0" class="outline-2">
|
||||
<h2 id="org87ae5f0"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org66b4ba4" class="outline-2">
|
||||
<h2 id="org66b4ba4"><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-orgbb10fa4" class="outline-3">
|
||||
<h3 id="orgbb10fa4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org8f5ff8f" class="outline-3">
|
||||
<h3 id="org8f5ff8f"><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-org3aba535" class="outline-3">
|
||||
<h3 id="org3aba535"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orga111d71" class="outline-3">
|
||||
<h3 id="orga111d71"><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-org1d74c9c" class="outline-3">
|
||||
<h3 id="org1d74c9c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orge2e0dca" class="outline-3">
|
||||
<h3 id="orge2e0dca"><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-org2050fce" class="outline-4">
|
||||
<h4 id="org2050fce"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org40b5b86" class="outline-4">
|
||||
<h4 id="org40b5b86"><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-orgdb7c5e6" class="outline-4">
|
||||
<h4 id="orgdb7c5e6"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org9d69893" class="outline-4">
|
||||
<h4 id="org9d69893"><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-orgb1b56a1" class="outline-4">
|
||||
<h4 id="orgb1b56a1"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgac79af7" class="outline-4">
|
||||
<h4 id="orgac79af7"><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-org41a9bc0" class="outline-3">
|
||||
<h3 id="org41a9bc0"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org199b2db" class="outline-3">
|
||||
<h3 id="org199b2db"><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-orgad3678f" class="outline-4">
|
||||
<h4 id="orgad3678f"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org900de56" class="outline-4">
|
||||
<h4 id="org900de56"><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-orgd8a5b2d" class="outline-4">
|
||||
<h4 id="orgd8a5b2d"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org037fb56" class="outline-4">
|
||||
<h4 id="org037fb56"><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-orgb34fc79" class="outline-4">
|
||||
<h4 id="orgb34fc79"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org01712e4" class="outline-4">
|
||||
<h4 id="org01712e4"><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-org2707455" class="outline-4">
|
||||
<h4 id="org2707455"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org96fde89" class="outline-4">
|
||||
<h4 id="org96fde89"><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-orgfea0670" class="outline-4">
|
||||
<h4 id="orgfea0670"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgfb82d11" class="outline-4">
|
||||
<h4 id="orgfb82d11"><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-orge635130" class="outline-4">
|
||||
<h4 id="orge635130"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orge98cbdd" class="outline-4">
|
||||
<h4 id="orge98cbdd"><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-orgfa88e8c" class="outline-4">
|
||||
<h4 id="orgfa88e8c"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org5d57c37" class="outline-4">
|
||||
<h4 id="org5d57c37"><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-orgd0b94b1" class="outline-4">
|
||||
<h4 id="orgd0b94b1"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org60eeed2" class="outline-4">
|
||||
<h4 id="org60eeed2"><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-org10a0951" class="outline-4">
|
||||
<h4 id="org10a0951"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org1fbe392" class="outline-4">
|
||||
<h4 id="org1fbe392"><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-orgb7fd5e8" class="outline-4">
|
||||
<h4 id="orgb7fd5e8"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orga668aa2" class="outline-4">
|
||||
<h4 id="orga668aa2"><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-org43cea1f" class="outline-4">
|
||||
<h4 id="org43cea1f"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org7b9a71d" class="outline-4">
|
||||
<h4 id="org7b9a71d"><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-org911dca0" class="outline-4">
|
||||
<h4 id="org911dca0"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org2ca3b96" class="outline-4">
|
||||
<h4 id="org2ca3b96"><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-orgcca8d6a" class="outline-4">
|
||||
<h4 id="orgcca8d6a"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org2fdbca8" class="outline-4">
|
||||
<h4 id="org2fdbca8"><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-org40a870b" class="outline-4">
|
||||
<h4 id="org40a870b"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org2194ed8" class="outline-4">
|
||||
<h4 id="org2194ed8"><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-orge0c355c" class="outline-3">
|
||||
<h3 id="orge0c355c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org0cfbcba" class="outline-3">
|
||||
<h3 id="org0cfbcba"><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-orga77af16" class="outline-4">
|
||||
<h4 id="orga77af16"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgb3f1fa2" class="outline-4">
|
||||
<h4 id="orgb3f1fa2"><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-orgf31263a" class="outline-4">
|
||||
<h4 id="orgf31263a"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgb6ef96f" class="outline-4">
|
||||
<h4 id="orgb6ef96f"><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-org0032710" class="outline-3">
|
||||
<h3 id="org0032710"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org065fac9" class="outline-3">
|
||||
<h3 id="org065fac9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd4a6900" class="outline-2">
|
||||
<h2 id="orgd4a6900"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgbd9227a" class="outline-2">
|
||||
<h2 id="orgbd9227a"><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-org4c02441" class="outline-2">
|
||||
<h2 id="org4c02441"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org6c6e7ef" class="outline-2">
|
||||
<h2 id="org6c6e7ef"><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-org1b58431" class="outline-4">
|
||||
<h4 id="org1b58431"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgece19ca" class="outline-4">
|
||||
<h4 id="orgece19ca"><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-orge07f75c" class="outline-4">
|
||||
<h4 id="orge07f75c"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org7c4b05a" class="outline-4">
|
||||
<h4 id="org7c4b05a"><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-orgdb1adf3" class="outline-4">
|
||||
<h4 id="orgdb1adf3"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org08efe76" class="outline-4">
|
||||
<h4 id="org08efe76"><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-orgd31b388" class="outline-4">
|
||||
<h4 id="orgd31b388"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgd83fc21" class="outline-4">
|
||||
<h4 id="orgd83fc21"><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: 2024-07-11 Thu 11:53</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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>
|
||||
<!-- 2024-07-11 Thu 11:54 -->
|
||||
<!-- 2024-11-04 Mon 15:45 -->
|
||||
<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="#orgcc55780">1. Verificarlo probes</a>
|
||||
<li><a href="#org577733b">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa5f2f3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9ae3d77">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgddde680">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb2991ed">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgad17734">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgce09718">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb5165e7">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8896735">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc857896">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0118cb7">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="#orgfc07572">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgf1348bd">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc55780" class="outline-2">
|
||||
<h2 id="orgcc55780"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org577733b" class="outline-2">
|
||||
<h2 id="org577733b"><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-orgfa5f2f3" class="outline-3">
|
||||
<h3 id="orgfa5f2f3"><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-orgce09718" class="outline-3">
|
||||
<h3 id="orgce09718"><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-org9ae3d77" class="outline-3">
|
||||
<h3 id="org9ae3d77"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgb5165e7" class="outline-3">
|
||||
<h3 id="orgb5165e7"><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-orgddde680" class="outline-3">
|
||||
<h3 id="orgddde680"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org8896735" class="outline-3">
|
||||
<h3 id="org8896735"><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-orgb2991ed" class="outline-3">
|
||||
<h3 id="orgb2991ed"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgc857896" class="outline-3">
|
||||
<h3 id="orgc857896"><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-orgad17734" class="outline-3">
|
||||
<h3 id="orgad17734"><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-org0118cb7" class="outline-3">
|
||||
<h3 id="org0118cb7"><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-orgfc07572" class="outline-2">
|
||||
<h2 id="orgfc07572"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgf1348bd" class="outline-2">
|
||||
<h2 id="orgf1348bd"><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: 2024-07-11 Thu 11:54</p>
|
||||
<p class="date">Created: 2024-11-04 Mon 15:45</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