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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-13 Fri 17:08 -->
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<!-- 2024-12-13 Fri 23:34 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2024-12-13 Fri 17:08</p>
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||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-12-13 Fri 17:08 -->
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<!-- 2024-12-13 Fri 23:34 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org7829b83">1. Installing QMCkl</a>
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||||
<li><a href="#org15e5879">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgdfa1909">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org6813d82">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org62dcd88">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org8183ba3">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="#org3126dc1">2. Using QMCkl</a></li>
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||||
<li><a href="#org01c7b80">3. Developing in QMCkl</a>
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||||
<li><a href="#org974db56">2. Using QMCkl</a></li>
|
||||
<li><a href="#org28c1946">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgaac60fc">3.1. Literate programming</a></li>
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||||
<li><a href="#org90330bc">3.2. Source code editing</a></li>
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||||
<li><a href="#org0dbbaae">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org639f526">3.4. Coding rules</a></li>
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<li><a href="#org568b3b9">3.5. Design of the library</a></li>
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||||
<li><a href="#org26d6c9e">3.6. Naming conventions</a></li>
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||||
<li><a href="#org9fd0149">3.7. Application programming interface</a></li>
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<li><a href="#org552c300">3.8. Global state</a></li>
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||||
<li><a href="#org603fde4">3.9. Headers</a></li>
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||||
<li><a href="#org109d0e0">3.10. Low-level functions</a></li>
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||||
<li><a href="#org7ef4cf7">3.11. High-level functions</a></li>
|
||||
<li><a href="#org98d465c">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org7f0c6cb">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgb37693b">3.1. Literate programming</a></li>
|
||||
<li><a href="#org68f03ca">3.2. Source code editing</a></li>
|
||||
<li><a href="#orga86c3d7">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org0531edf">3.4. Coding rules</a></li>
|
||||
<li><a href="#org51bb4bd">3.5. Design of the library</a></li>
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||||
<li><a href="#org5996eda">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org852a6da">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org9a4b8d6">3.8. Global state</a></li>
|
||||
<li><a href="#org12c60ef">3.9. Headers</a></li>
|
||||
<li><a href="#org9487440">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgf44b6e0">3.11. High-level functions</a></li>
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||||
<li><a href="#orga81337c">3.12. Numerical precision</a></li>
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<li><a href="#org4951571">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-org7829b83" class="outline-2">
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||||
<h2 id="org7829b83"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org15e5879" class="outline-2">
|
||||
<h2 id="org15e5879"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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||||
The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-orgdfa1909" class="outline-3">
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||||
<h3 id="orgdfa1909"><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-org62dcd88" class="outline-3">
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<h3 id="org62dcd88"><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-org6813d82" class="outline-3">
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<h3 id="org6813d82"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org8183ba3" class="outline-3">
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<h3 id="org8183ba3"><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-org3126dc1" class="outline-2">
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<h2 id="org3126dc1"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org974db56" class="outline-2">
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<h2 id="org974db56"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -452,12 +452,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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||||
<div id="outline-container-org01c7b80" class="outline-2">
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||||
<h2 id="org01c7b80"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org28c1946" class="outline-2">
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<h2 id="org28c1946"><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-orgaac60fc" class="outline-3">
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<h3 id="orgaac60fc"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgb37693b" class="outline-3">
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||||
<h3 id="orgb37693b"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-3-1">
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||||
<p>
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||||
In a traditional source code, most of the lines of source files of a program
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@ -507,8 +507,8 @@ tarball contains the generated source code.
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</div>
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</div>
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<div id="outline-container-org90330bc" class="outline-3">
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<h3 id="org90330bc"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org68f03ca" class="outline-3">
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<h3 id="org68f03ca"><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-org0dbbaae" class="outline-3">
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||||
<h3 id="org0dbbaae"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orga86c3d7" class="outline-3">
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||||
<h3 id="orga86c3d7"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
<div id="outline-container-org639f526" class="outline-3">
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||||
<h3 id="org639f526"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org0531edf" class="outline-3">
|
||||
<h3 id="org0531edf"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org568b3b9" class="outline-3">
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||||
<h3 id="org568b3b9"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org51bb4bd" class="outline-3">
|
||||
<h3 id="org51bb4bd"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org26d6c9e" class="outline-3">
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||||
<h3 id="org26d6c9e"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org5996eda" class="outline-3">
|
||||
<h3 id="org5996eda"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org9fd0149" class="outline-3">
|
||||
<h3 id="org9fd0149"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org852a6da" class="outline-3">
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||||
<h3 id="org852a6da"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org552c300" class="outline-3">
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||||
<h3 id="org552c300"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org9a4b8d6" class="outline-3">
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||||
<h3 id="org9a4b8d6"><span class="section-number-3">3.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org476a44b">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org938ba5c">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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||||
QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
|
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</div>
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</div>
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||||
<div id="outline-container-org603fde4" class="outline-3">
|
||||
<h3 id="org603fde4"><span class="section-number-3">3.9</span> Headers</h3>
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||||
<div id="outline-container-org12c60ef" class="outline-3">
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||||
<h3 id="org12c60ef"><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-org109d0e0" class="outline-3">
|
||||
<h3 id="org109d0e0"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org9487440" class="outline-3">
|
||||
<h3 id="org9487440"><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="#org476a44b"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org938ba5c"><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-org7ef4cf7" class="outline-3">
|
||||
<h3 id="org7ef4cf7"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgf44b6e0" class="outline-3">
|
||||
<h3 id="orgf44b6e0"><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-org98d465c" class="outline-3">
|
||||
<h3 id="org98d465c"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orga81337c" class="outline-3">
|
||||
<h3 id="orga81337c"><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="#org476a44b"><code>context</code></a> variable.
|
||||
specified in the <a href="#org938ba5c"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f0c6cb" class="outline-3">
|
||||
<h3 id="org7f0c6cb"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org4951571" class="outline-3">
|
||||
<h3 id="org4951571"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#orgf2d9f33">1. Introduction</a></li>
|
||||
<li><a href="#org7bdcd23">2. Context</a>
|
||||
<li><a href="#org01c9b14">1. Introduction</a></li>
|
||||
<li><a href="#orge482bb2">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org53d9573">2.1. Constant data</a>
|
||||
<li><a href="#orge49d507">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7a6c7e">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org8c87585">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb93eb1">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8f41e3f">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org3c39404">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org0295b0b">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2609851">2.1.2. Access functions</a>
|
||||
<li><a href="#org8f7b777">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7608cdd">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org12a8555">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgc5a3226">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgbb58f76">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5dcf898">2.2. Computed data</a>
|
||||
<li><a href="#org6c2dd3c">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org35b220c">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org41b74ce">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgc4e9e40">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org863550e">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org72c4644">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgb922446">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25b2fd1">3. Radial part</a>
|
||||
<li><a href="#org09d8f69">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7626e01">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org05895d0">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd1d46ad">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgc543fd9">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgcea69b4">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgd3c9927">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb51014">4. Polynomial part</a>
|
||||
<li><a href="#orga9daf04">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7679921">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org72ffff6">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org22b0e2a">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org22e7ac9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef99e73">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org0bd588e">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org33d59d8">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgc62ab4c">5.2. Values only</a>
|
||||
<li><a href="#org216b6ce">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgddf6fc5">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org5fafe8b">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org45cc2eb">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org10b38fa">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orgb9fc792">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgc3b58cd">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org3b87762">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6dc9f8">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgb93c2d2">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org17c5e3c">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org92e878a">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org6c62d08">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orge5390b4">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org148c9e8">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgcfc736d">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-orgf2d9f33" class="outline-2">
|
||||
<h2 id="orgf2d9f33"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org01c9b14" class="outline-2">
|
||||
<h2 id="org01c9b14"><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-org7bdcd23" class="outline-2">
|
||||
<h2 id="org7bdcd23"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge482bb2" class="outline-2">
|
||||
<h2 id="orge482bb2"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org53d9573" class="outline-3">
|
||||
<h3 id="org53d9573"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orge49d507" class="outline-3">
|
||||
<h3 id="orge49d507"><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="orgf763481" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb1905db" 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="org8f2fb76"><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="org95d28a4"><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="orga2612a5"><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="org8265d43"><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-orgd7a6c7e" class="outline-4">
|
||||
<h4 id="orgd7a6c7e"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org8c87585" class="outline-4">
|
||||
<h4 id="org8c87585"><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="#org7bdcd23">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge482bb2">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb93eb1" class="outline-5">
|
||||
<h5 id="orgeb93eb1"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org3c39404" class="outline-5">
|
||||
<h5 id="org3c39404"><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-org8f41e3f" class="outline-5">
|
||||
<h5 id="org8f41e3f"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org0295b0b" class="outline-5">
|
||||
<h5 id="org0295b0b"><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-org2609851" class="outline-4">
|
||||
<h4 id="org2609851"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org8f7b777" class="outline-4">
|
||||
<h4 id="org8f7b777"><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="#org7bdcd23">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge482bb2">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7608cdd" class="outline-5">
|
||||
<h5 id="org7608cdd"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgc5a3226" class="outline-5">
|
||||
<h5 id="orgc5a3226"><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-org12a8555" class="outline-5">
|
||||
<h5 id="org12a8555"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgbb58f76" class="outline-5">
|
||||
<h5 id="orgbb58f76"><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-org5dcf898" class="outline-3">
|
||||
<h3 id="org5dcf898"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org6c2dd3c" class="outline-3">
|
||||
<h3 id="org6c2dd3c"><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-org35b220c" class="outline-4">
|
||||
<h4 id="org35b220c"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org863550e" class="outline-4">
|
||||
<h4 id="org863550e"><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-org41b74ce" class="outline-4">
|
||||
<h4 id="org41b74ce"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org72c4644" class="outline-4">
|
||||
<h4 id="org72c4644"><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-orgc4e9e40" class="outline-4">
|
||||
<h4 id="orgc4e9e40"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgb922446" class="outline-4">
|
||||
<h4 id="orgb922446"><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="#org05895d0">3.2</a>.
|
||||
See section <a href="#orgcea69b4">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org05895d0">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgd1d46ad">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgd3c9927">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orgd1d46ad">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="#orgef99e73">5</a>.
|
||||
See section <a href="#org0bd588e">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="#orgef99e73">5</a>.
|
||||
the current coordinates. See section <a href="#org0bd588e">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25b2fd1" class="outline-2">
|
||||
<h2 id="org25b2fd1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org09d8f69" class="outline-2">
|
||||
<h2 id="org09d8f69"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7626e01" class="outline-3">
|
||||
<h3 id="org7626e01"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgc543fd9" class="outline-3">
|
||||
<h3 id="orgc543fd9"><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-org05895d0" class="outline-3">
|
||||
<h3 id="org05895d0"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgcea69b4" class="outline-3">
|
||||
<h3 id="orgcea69b4"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org87af3fb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a48a24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1969,10 +1969,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1d46ad" class="outline-3">
|
||||
<h3 id="orgd1d46ad"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgd3c9927" class="outline-3">
|
||||
<h3 id="orgd3c9927"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org618ee9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0158952" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2228,8 +2228,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb51014" class="outline-2">
|
||||
<h2 id="orgbb51014"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orga9daf04" class="outline-2">
|
||||
<h2 id="orga9daf04"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2249,8 +2249,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7679921" class="outline-3">
|
||||
<h3 id="org7679921"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org22b0e2a" class="outline-3">
|
||||
<h3 id="org22b0e2a"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2262,7 +2262,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf89d9b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14cc79e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2403,8 +2403,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72ffff6" class="outline-3">
|
||||
<h3 id="org72ffff6"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org22e7ac9" class="outline-3">
|
||||
<h3 id="org22e7ac9"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2449,7 +2449,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgc9f1add" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc4901c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,12 +3245,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef99e73" class="outline-2">
|
||||
<h2 id="orgef99e73"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org0bd588e" class="outline-2">
|
||||
<h2 id="org0bd588e"><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-org33d59d8" class="outline-3">
|
||||
<h3 id="org33d59d8"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org216b6ce" class="outline-3">
|
||||
<h3 id="org216b6ce"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3416,14 +3416,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc62ab4c" class="outline-3">
|
||||
<h3 id="orgc62ab4c"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-orgddf6fc5" class="outline-3">
|
||||
<h3 id="orgddf6fc5"><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-org5fafe8b" class="outline-4">
|
||||
<h4 id="org5fafe8b"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgb9fc792" class="outline-4">
|
||||
<h4 id="orgb9fc792"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org9134a85" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e906a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3663,10 +3663,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45cc2eb" class="outline-4">
|
||||
<h4 id="org45cc2eb"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgc3b58cd" class="outline-4">
|
||||
<h4 id="orgc3b58cd"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgad388e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dd3e15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3824,8 +3824,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10b38fa" class="outline-4">
|
||||
<h4 id="org10b38fa"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3b87762" class="outline-4">
|
||||
<h4 id="org3b87762"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3874,14 +3874,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6dc9f8" class="outline-3">
|
||||
<h3 id="orge6dc9f8"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgb93c2d2" class="outline-3">
|
||||
<h3 id="orgb93c2d2"><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-org17c5e3c" class="outline-4">
|
||||
<h4 id="org17c5e3c"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orge5390b4" class="outline-4">
|
||||
<h4 id="orge5390b4"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orgfd8d6f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9978610" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4149,10 +4149,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92e878a" class="outline-4">
|
||||
<h4 id="org92e878a"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org148c9e8" class="outline-4">
|
||||
<h4 id="org148c9e8"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="org4a2ccd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga837213" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4311,8 +4311,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6c62d08" class="outline-4">
|
||||
<h4 id="org6c62d08"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgcfc736d" class="outline-4">
|
||||
<h4 id="orgcfc736d"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4364,7 +4364,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org34b629e">-</a></li>
|
||||
<li><a href="#org3a73bc5">1. Data types</a>
|
||||
<li><a href="#org1ab68f0">-</a></li>
|
||||
<li><a href="#org0e2c125">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org2068543">1.1. Vector</a></li>
|
||||
<li><a href="#orgc4b3adc">1.2. Matrix</a></li>
|
||||
<li><a href="#org9815ab6">1.3. Tensor</a></li>
|
||||
<li><a href="#org66ad040">1.4. Reshaping</a>
|
||||
<li><a href="#orgb027bf0">1.1. Vector</a></li>
|
||||
<li><a href="#org045943f">1.2. Matrix</a></li>
|
||||
<li><a href="#org3e9e2af">1.3. Tensor</a></li>
|
||||
<li><a href="#org1546da3">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgf33b765">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org7854715">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org68bb26f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org89fe8ab">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org7f7f80f">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org4317589">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org26d1467">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org5b5ab9c">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orge4e7363">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org373cb92">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgb144933">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org81d2f7b">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf120503">1.5. Access macros</a></li>
|
||||
<li><a href="#org12af378">1.6. Set all elements</a>
|
||||
<li><a href="#org5ec8191">1.5. Access macros</a></li>
|
||||
<li><a href="#orgaa67d58">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org6e0ce22">1.6.1. Vector</a></li>
|
||||
<li><a href="#org5d3c812">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org3dc0d22">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org917e4f9">1.6.1. Vector</a></li>
|
||||
<li><a href="#org4d6c5ea">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org21c2f87">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga21eba1">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org6f98158">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org83a262a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9b3ebf4">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8c82d7">2. Matrix operations</a>
|
||||
<li><a href="#orga54c5e6">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orge3afbd7">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf9c69f1">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org1b64f2a">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9f7085d">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org596c394">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org57fd985">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgb2d4edd">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgf251624">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9f33d4e">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org22840d3">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgab90d81">2.5.1. C interface</a></li>
|
||||
<li><a href="#org93be5d4">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb725484">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgf995a91">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org44577e0">3. Utilities</a></li>
|
||||
<li><a href="#orga67f374">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34b629e" class="outline-2">
|
||||
<h2 id="org34b629e">-</h2>
|
||||
<div class="outline-text-2" id="text-org34b629e">
|
||||
<div id="outline-container-org1ab68f0" class="outline-2">
|
||||
<h2 id="org1ab68f0">-</h2>
|
||||
<div class="outline-text-2" id="text-org1ab68f0">
|
||||
<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-org3a73bc5" class="outline-2">
|
||||
<h2 id="org3a73bc5"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org0e2c125" class="outline-2">
|
||||
<h2 id="org0e2c125"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2068543" class="outline-3">
|
||||
<h3 id="org2068543"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgb027bf0" class="outline-3">
|
||||
<h3 id="orgb027bf0"><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-orgc4b3adc" class="outline-3">
|
||||
<h3 id="orgc4b3adc"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org045943f" class="outline-3">
|
||||
<h3 id="org045943f"><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-org9815ab6" class="outline-3">
|
||||
<h3 id="org9815ab6"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org3e9e2af" class="outline-3">
|
||||
<h3 id="org3e9e2af"><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-org66ad040" class="outline-3">
|
||||
<h3 id="org66ad040"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org1546da3" class="outline-3">
|
||||
<h3 id="org1546da3"><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-orgf33b765" class="outline-4">
|
||||
<h4 id="orgf33b765"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org26d1467" class="outline-4">
|
||||
<h4 id="org26d1467"><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-org7854715" class="outline-4">
|
||||
<h4 id="org7854715"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org5b5ab9c" class="outline-4">
|
||||
<h4 id="org5b5ab9c"><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-org68bb26f" class="outline-4">
|
||||
<h4 id="org68bb26f"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orge4e7363" class="outline-4">
|
||||
<h4 id="orge4e7363"><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-org89fe8ab" class="outline-4">
|
||||
<h4 id="org89fe8ab"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org373cb92" class="outline-4">
|
||||
<h4 id="org373cb92"><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-org7f7f80f" class="outline-4">
|
||||
<h4 id="org7f7f80f"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orgb144933" class="outline-4">
|
||||
<h4 id="orgb144933"><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-org4317589" class="outline-4">
|
||||
<h4 id="org4317589"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org81d2f7b" class="outline-4">
|
||||
<h4 id="org81d2f7b"><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-orgf120503" class="outline-3">
|
||||
<h3 id="orgf120503"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org5ec8191" class="outline-3">
|
||||
<h3 id="org5ec8191"><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-org12af378" class="outline-3">
|
||||
<h3 id="org12af378"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgaa67d58" class="outline-3">
|
||||
<h3 id="orgaa67d58"><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-org6e0ce22" class="outline-4">
|
||||
<h4 id="org6e0ce22"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org917e4f9" class="outline-4">
|
||||
<h4 id="org917e4f9"><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-org5d3c812" class="outline-4">
|
||||
<h4 id="org5d3c812"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org4d6c5ea" class="outline-4">
|
||||
<h4 id="org4d6c5ea"><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-org3dc0d22" class="outline-4">
|
||||
<h4 id="org3dc0d22"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org21c2f87" class="outline-4">
|
||||
<h4 id="org21c2f87"><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-orga21eba1" class="outline-3">
|
||||
<h3 id="orga21eba1"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org83a262a" class="outline-3">
|
||||
<h3 id="org83a262a"><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-org6f98158" class="outline-3">
|
||||
<h3 id="org6f98158"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org9b3ebf4" class="outline-3">
|
||||
<h3 id="org9b3ebf4"><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-orgd8c82d7" class="outline-2">
|
||||
<h2 id="orgd8c82d7"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orga54c5e6" class="outline-2">
|
||||
<h2 id="orga54c5e6"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge3afbd7" class="outline-3">
|
||||
<h3 id="orge3afbd7"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org57fd985" class="outline-3">
|
||||
<h3 id="org57fd985"><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="org13987f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org525e20b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9c69f1" class="outline-3">
|
||||
<h3 id="orgf9c69f1"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgb2d4edd" class="outline-3">
|
||||
<h3 id="orgb2d4edd"><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="org132084e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org554021a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b64f2a" class="outline-3">
|
||||
<h3 id="org1b64f2a"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgf251624" class="outline-3">
|
||||
<h3 id="orgf251624"><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="orgeee2277" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9a31e5" 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-org9f7085d" class="outline-3">
|
||||
<h3 id="org9f7085d"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org9f33d4e" class="outline-3">
|
||||
<h3 id="org9f33d4e"><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="orgd932e46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgddb95c5" 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-org596c394" class="outline-3">
|
||||
<h3 id="org596c394"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org22840d3" class="outline-3">
|
||||
<h3 id="org22840d3"><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="org773c76f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8be30ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab90d81" class="outline-4">
|
||||
<h4 id="orgab90d81"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org93be5d4" class="outline-4">
|
||||
<h4 id="org93be5d4"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb725484" class="outline-3">
|
||||
<h3 id="orgb725484"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgf995a91" class="outline-3">
|
||||
<h3 id="orgf995a91"><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-org44577e0" class="outline-2">
|
||||
<h2 id="org44577e0"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orga67f374" class="outline-2">
|
||||
<h2 id="orga67f374"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org880d50e">1. Context handling</a>
|
||||
<li><a href="#orgbf45e85">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgae49907">1.1. Data structure</a></li>
|
||||
<li><a href="#org1118ff0">1.2. Creation</a></li>
|
||||
<li><a href="#org2922763">1.3. Locking</a></li>
|
||||
<li><a href="#orgf07fdee">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgdd01ad2">1.5. Destroy</a></li>
|
||||
<li><a href="#orgf6db862">1.1. Data structure</a></li>
|
||||
<li><a href="#org120ed2c">1.2. Creation</a></li>
|
||||
<li><a href="#org4df465c">1.3. Locking</a></li>
|
||||
<li><a href="#org0f58e14">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org663fb5b">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org880d50e" class="outline-2">
|
||||
<h2 id="org880d50e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgbf45e85" class="outline-2">
|
||||
<h2 id="orgbf45e85"><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="org8e9ad8c"><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="org8e453b2"><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-orgae49907" class="outline-3">
|
||||
<h3 id="orgae49907"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf6db862" class="outline-3">
|
||||
<h3 id="orgf6db862"><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="#org1118ff0"><code>qmckl_context_create</code></a> <a href="#orgdd01ad2"><code>qmckl_context_destroy</code></a> and <a href="#orgf07fdee"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org120ed2c"><code>qmckl_context_create</code></a> <a href="#org663fb5b"><code>qmckl_context_destroy</code></a> and <a href="#org0f58e14"><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-org1118ff0" class="outline-3">
|
||||
<h3 id="org1118ff0"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org120ed2c" class="outline-3">
|
||||
<h3 id="org120ed2c"><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-org2922763" class="outline-3">
|
||||
<h3 id="org2922763"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org4df465c" class="outline-3">
|
||||
<h3 id="org4df465c"><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-orgf07fdee" class="outline-3">
|
||||
<h3 id="orgf07fdee"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org0f58e14" class="outline-3">
|
||||
<h3 id="org0f58e14"><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-orgdd01ad2" class="outline-3">
|
||||
<h3 id="orgdd01ad2"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org663fb5b" class="outline-3">
|
||||
<h3 id="org663fb5b"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org61a6054">1. Context</a>
|
||||
<li><a href="#org9881c29">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgeba155f">1.1. Data structure</a></li>
|
||||
<li><a href="#org56a75c3">1.2. Access functions</a></li>
|
||||
<li><a href="#org8a9cde7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb7a5e16">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf1b7660">1.5. Test</a></li>
|
||||
<li><a href="#org07313d8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgee54699">1.2. Access functions</a></li>
|
||||
<li><a href="#org757fd14">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org0135cf3">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org055bf3a">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga38abb6">2. Computation</a>
|
||||
<li><a href="#orgef8cf99">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1864c3">2.1. Determinant matrix</a>
|
||||
<li><a href="#org5163f4b">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3cdba9">2.1.1. Get</a></li>
|
||||
<li><a href="#orgddd1944">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbcfd852">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orge5f7769">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgf2c18d3">2.1.5. Test</a></li>
|
||||
<li><a href="#org195ebbe">2.1.1. Get</a></li>
|
||||
<li><a href="#org6ee1e88">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf51d37e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org82586db">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2a80698">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf507db8">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org98d12f5">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org69a5f20">2.2.1. Get</a></li>
|
||||
<li><a href="#orga186b49">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc5eae94">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org1cdf114">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgc889abc">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf868612">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5d5756d">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org7ffad8b">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-org61a6054" class="outline-2">
|
||||
<h2 id="org61a6054"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9881c29" class="outline-2">
|
||||
<h2 id="org9881c29"><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-orgeba155f" class="outline-3">
|
||||
<h3 id="orgeba155f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org07313d8" class="outline-3">
|
||||
<h3 id="org07313d8"><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-org56a75c3" class="outline-3">
|
||||
<h3 id="org56a75c3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgee54699" class="outline-3">
|
||||
<h3 id="orgee54699"><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-org8a9cde7" class="outline-3">
|
||||
<h3 id="org8a9cde7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org757fd14" class="outline-3">
|
||||
<h3 id="org757fd14"><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-orgb7a5e16" class="outline-3">
|
||||
<h3 id="orgb7a5e16"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org0135cf3" class="outline-3">
|
||||
<h3 id="org0135cf3"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgf1b7660" class="outline-3">
|
||||
<h3 id="orgf1b7660"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org055bf3a" class="outline-3">
|
||||
<h3 id="org055bf3a"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga38abb6" class="outline-2">
|
||||
<h2 id="orga38abb6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgef8cf99" class="outline-2">
|
||||
<h2 id="orgef8cf99"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc1864c3" class="outline-3">
|
||||
<h3 id="orgc1864c3"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org5163f4b" class="outline-3">
|
||||
<h3 id="org5163f4b"><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-orgc3cdba9" class="outline-4">
|
||||
<h4 id="orgc3cdba9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org195ebbe" class="outline-4">
|
||||
<h4 id="org195ebbe"><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-orgddd1944" class="outline-4">
|
||||
<h4 id="orgddd1944"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org6ee1e88" class="outline-4">
|
||||
<h4 id="org6ee1e88"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcfd852" class="outline-4">
|
||||
<h4 id="orgbcfd852"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgf51d37e" class="outline-4">
|
||||
<h4 id="orgf51d37e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org760bf60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge61d63d" 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-orge5f7769" class="outline-4">
|
||||
<h4 id="orge5f7769"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org82586db" class="outline-4">
|
||||
<h4 id="org82586db"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org9e40261" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0376dcb" 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-orgf2c18d3" class="outline-4">
|
||||
<h4 id="orgf2c18d3"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org2a80698" class="outline-4">
|
||||
<h4 id="org2a80698"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf507db8" class="outline-3">
|
||||
<h3 id="orgf507db8"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org98d12f5" class="outline-3">
|
||||
<h3 id="org98d12f5"><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-org69a5f20" class="outline-4">
|
||||
<h4 id="org69a5f20"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc889abc" class="outline-4">
|
||||
<h4 id="orgc889abc"><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-orga186b49" class="outline-4">
|
||||
<h4 id="orga186b49"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf868612" class="outline-4">
|
||||
<h4 id="orgf868612"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5eae94" class="outline-4">
|
||||
<h4 id="orgc5eae94"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org5d5756d" class="outline-4">
|
||||
<h4 id="org5d5756d"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org6564df1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb50a27" 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-org1cdf114" class="outline-4">
|
||||
<h4 id="org1cdf114"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7ffad8b" class="outline-4">
|
||||
<h4 id="org7ffad8b"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org71b3c76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31b9553" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org75a91d8">1. Squared distance</a>
|
||||
<li><a href="#org8bebce7">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf364fe0">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org12d3676">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc1804a2">1.1.1. Performance</a></li>
|
||||
<li><a href="#org9fbac25">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5243363">2. Distance</a>
|
||||
<li><a href="#orge7ad337">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7662abe">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org54dccf7">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5d49041">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb04f24d">2.1.2. C header</a></li>
|
||||
<li><a href="#org8db9aee">2.1.3. Source</a></li>
|
||||
<li><a href="#org117e432">2.1.4. Performance</a></li>
|
||||
<li><a href="#org6edaf4c">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga319089">2.1.2. C header</a></li>
|
||||
<li><a href="#org58f7f20">2.1.3. Source</a></li>
|
||||
<li><a href="#org5bf874a">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b480ae">3. Rescaled Distance</a>
|
||||
<li><a href="#org664f019">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3a2f7f1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org80cbc0e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge6c3cb1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4b432e5">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb6076de">3.1.3. Source</a></li>
|
||||
<li><a href="#org563436e">3.1.4. Performance</a></li>
|
||||
<li><a href="#org9d0e072">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org981a58b">3.1.2. C header</a></li>
|
||||
<li><a href="#org64c0a70">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd97f4a7">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd2c280">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgb1d0aa2">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd0c05fd">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org5d982ca">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75a91d8" class="outline-2">
|
||||
<h2 id="org75a91d8"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org8bebce7" class="outline-2">
|
||||
<h2 id="org8bebce7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgf364fe0" class="outline-3">
|
||||
<h3 id="orgf364fe0"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org12d3676" class="outline-3">
|
||||
<h3 id="org12d3676"><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="orgf710be0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb2bd851" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -678,8 +678,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1804a2" class="outline-4">
|
||||
<h4 id="orgc1804a2"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org9fbac25" class="outline-4">
|
||||
<h4 id="org9fbac25"><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-org5243363" class="outline-2">
|
||||
<h2 id="org5243363"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge7ad337" class="outline-2">
|
||||
<h2 id="orge7ad337"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7662abe" class="outline-3">
|
||||
<h3 id="org7662abe"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org54dccf7" class="outline-3">
|
||||
<h3 id="org54dccf7"><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="org78071d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3676bf" 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-org5d49041" class="outline-4">
|
||||
<h4 id="org5d49041"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6edaf4c" class="outline-4">
|
||||
<h4 id="org6edaf4c"><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-orgb04f24d" class="outline-4">
|
||||
<h4 id="orgb04f24d"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga319089" class="outline-4">
|
||||
<h4 id="orga319089"><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-org8db9aee" class="outline-4">
|
||||
<h4 id="org8db9aee"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org58f7f20" class="outline-4">
|
||||
<h4 id="org58f7f20"><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-org117e432" class="outline-4">
|
||||
<h4 id="org117e432"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5bf874a" class="outline-4">
|
||||
<h4 id="org5bf874a"><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-org1b480ae" class="outline-2">
|
||||
<h2 id="org1b480ae"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org664f019" class="outline-2">
|
||||
<h2 id="org664f019"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3a2f7f1" class="outline-3">
|
||||
<h3 id="org3a2f7f1"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org80cbc0e" class="outline-3">
|
||||
<h3 id="org80cbc0e"><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="orga414b40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25e7230" 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-orge6c3cb1" class="outline-4">
|
||||
<h4 id="orge6c3cb1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9d0e072" class="outline-4">
|
||||
<h4 id="org9d0e072"><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-org4b432e5" class="outline-4">
|
||||
<h4 id="org4b432e5"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org981a58b" class="outline-4">
|
||||
<h4 id="org981a58b"><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-orgb6076de" class="outline-4">
|
||||
<h4 id="orgb6076de"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org64c0a70" class="outline-4">
|
||||
<h4 id="org64c0a70"><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-org563436e" class="outline-4">
|
||||
<h4 id="org563436e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd97f4a7" class="outline-4">
|
||||
<h4 id="orgd97f4a7"><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-orgdd2c280" class="outline-2">
|
||||
<h2 id="orgdd2c280"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgb1d0aa2" class="outline-2">
|
||||
<h2 id="orgb1d0aa2"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd0c05fd" class="outline-3">
|
||||
<h3 id="orgd0c05fd"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org5d982ca" class="outline-3">
|
||||
<h3 id="org5d982ca"><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="org25de721" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9cd82f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org420c213">1. Context</a>
|
||||
<li><a href="#org9dba577">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5754cf6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb352236">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org864619e">1.3. Access functions</a>
|
||||
<li><a href="#org1d6b071">1.1. Data structure</a></li>
|
||||
<li><a href="#org387b533">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgfae4d27">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9e92ff3">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org8232dce">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org7589c91">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org6d6e27f">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org372f08b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org0c81ab0">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21e95ed">1.4. Test</a></li>
|
||||
<li><a href="#org286192c">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a611f8">2. Computation</a>
|
||||
<li><a href="#orgcc69dd3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgef2c246">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org97c1b21">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7c431ad">2.1.1. Get</a></li>
|
||||
<li><a href="#org8aed473">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9f8b049">2.1.3. Test</a></li>
|
||||
<li><a href="#org9f45f72">2.1.1. Get</a></li>
|
||||
<li><a href="#org46ea246">2.1.2. Compute</a></li>
|
||||
<li><a href="#org377ab9a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4f08e2">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org09bb358">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org92aecc8">2.2.1. Get</a></li>
|
||||
<li><a href="#org28527dd">2.2.2. Compute</a></li>
|
||||
<li><a href="#org491a217">2.2.3. Test</a></li>
|
||||
<li><a href="#org20e9dc0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgff1195d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb43c168">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org59069aa">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#orge461ede">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4cf52fb">2.3.1. Get</a></li>
|
||||
<li><a href="#org44a1661">2.3.2. Compute</a></li>
|
||||
<li><a href="#org85af9c2">2.3.3. Test</a></li>
|
||||
<li><a href="#orga30f283">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdf64908">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc49e8de">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org979cb2f">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org426d69b">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgeee748c">2.4.1. Get</a></li>
|
||||
<li><a href="#orge6f2959">2.4.2. Compute</a></li>
|
||||
<li><a href="#org418ee88">2.4.3. Test</a></li>
|
||||
<li><a href="#org286d5f8">2.4.1. Get</a></li>
|
||||
<li><a href="#org1aaf3f1">2.4.2. Compute</a></li>
|
||||
<li><a href="#org71941f8">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58d4fac">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org9212a1f">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org420c213" class="outline-2">
|
||||
<h2 id="org420c213"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9dba577" class="outline-2">
|
||||
<h2 id="org9dba577"><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-org5754cf6" class="outline-3">
|
||||
<h3 id="org5754cf6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1d6b071" class="outline-3">
|
||||
<h3 id="org1d6b071"><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-orgb352236" class="outline-3">
|
||||
<h3 id="orgb352236"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org387b533" class="outline-3">
|
||||
<h3 id="org387b533"><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-org864619e" class="outline-3">
|
||||
<h3 id="org864619e"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgfae4d27" class="outline-3">
|
||||
<h3 id="orgfae4d27"><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-org9e92ff3" class="outline-4">
|
||||
<h4 id="org9e92ff3"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org6d6e27f" class="outline-4">
|
||||
<h4 id="org6d6e27f"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8232dce" class="outline-4">
|
||||
<h4 id="org8232dce"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org372f08b" class="outline-4">
|
||||
<h4 id="org372f08b"><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-org7589c91" class="outline-4">
|
||||
<h4 id="org7589c91"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0c81ab0" class="outline-4">
|
||||
<h4 id="org0c81ab0"><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-org21e95ed" class="outline-3">
|
||||
<h3 id="org21e95ed"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org286192c" class="outline-3">
|
||||
<h3 id="org286192c"><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-org9a611f8" class="outline-2">
|
||||
<h2 id="org9a611f8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcc69dd3" class="outline-2">
|
||||
<h2 id="orgcc69dd3"><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-orgef2c246" class="outline-3">
|
||||
<h3 id="orgef2c246"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org97c1b21" class="outline-3">
|
||||
<h3 id="org97c1b21"><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-org7c431ad" class="outline-4">
|
||||
<h4 id="org7c431ad"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9f45f72" class="outline-4">
|
||||
<h4 id="org9f45f72"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -887,10 +887,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aed473" class="outline-4">
|
||||
<h4 id="org8aed473"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org46ea246" class="outline-4">
|
||||
<h4 id="org46ea246"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org765b0bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2cae13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -995,8 +995,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f8b049" class="outline-4">
|
||||
<h4 id="org9f8b049"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org377ab9a" class="outline-4">
|
||||
<h4 id="org377ab9a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num *
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4f08e2" class="outline-3">
|
||||
<h3 id="orge4f08e2"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org09bb358" class="outline-3">
|
||||
<h3 id="org09bb358"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1049,8 +1049,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92aecc8" class="outline-4">
|
||||
<h4 id="org92aecc8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org20e9dc0" class="outline-4">
|
||||
<h4 id="org20e9dc0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1059,10 +1059,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28527dd" class="outline-4">
|
||||
<h4 id="org28527dd"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgff1195d" class="outline-4">
|
||||
<h4 id="orgff1195d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org60020bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org059badc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1178,8 +1178,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org491a217" class="outline-4">
|
||||
<h4 id="org491a217"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb43c168" class="outline-4">
|
||||
<h4 id="orgb43c168"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1191,12 +1191,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org59069aa" class="outline-3">
|
||||
<h3 id="org59069aa"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orge461ede" class="outline-3">
|
||||
<h3 id="orge461ede"><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-org4cf52fb" class="outline-4">
|
||||
<h4 id="org4cf52fb"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga30f283" class="outline-4">
|
||||
<h4 id="orga30f283"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1205,10 +1205,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44a1661" class="outline-4">
|
||||
<h4 id="org44a1661"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdf64908" class="outline-4">
|
||||
<h4 id="orgdf64908"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org56875b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3aa1fe7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1315,8 +1315,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85af9c2" class="outline-4">
|
||||
<h4 id="org85af9c2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgc49e8de" class="outline-4">
|
||||
<h4 id="orgc49e8de"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1364,8 +1364,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org979cb2f" class="outline-3">
|
||||
<h3 id="org979cb2f"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org426d69b" class="outline-3">
|
||||
<h3 id="org426d69b"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1383,8 +1383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeee748c" class="outline-4">
|
||||
<h4 id="orgeee748c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org286d5f8" class="outline-4">
|
||||
<h4 id="org286d5f8"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1393,10 +1393,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6f2959" class="outline-4">
|
||||
<h4 id="orge6f2959"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org1aaf3f1" class="outline-4">
|
||||
<h4 id="org1aaf3f1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgee7767e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge4b582e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1530,8 +1530,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org418ee88" class="outline-4">
|
||||
<h4 id="org418ee88"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org71941f8" class="outline-4">
|
||||
<h4 id="org71941f8"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1544,14 +1544,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58d4fac" class="outline-3">
|
||||
<h3 id="org58d4fac"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org9212a1f" class="outline-3">
|
||||
<h3 id="org9212a1f"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org653870b">-</a></li>
|
||||
<li><a href="#org2ece20a">1. Decoding errors</a></li>
|
||||
<li><a href="#orgd05c611">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb9b0a56">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgfe573c8">4. Get the error</a></li>
|
||||
<li><a href="#org07c1b87">5. Failing</a></li>
|
||||
<li><a href="#org1e0e50c">6. Last error</a>
|
||||
<li><a href="#org71fa31a">-</a></li>
|
||||
<li><a href="#org49055ba">1. Decoding errors</a></li>
|
||||
<li><a href="#orgdd2b72d">2. Data structure in context</a></li>
|
||||
<li><a href="#orgb987e93">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgda86c39">4. Get the error</a></li>
|
||||
<li><a href="#org86c3308">5. Failing</a></li>
|
||||
<li><a href="#orga617709">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9225e5">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgabc16a1">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffa4529">7. Helper functions for debugging</a>
|
||||
<li><a href="#org2299352">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org676b6e5">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orgfee36a0">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org653870b" class="outline-2">
|
||||
<h2 id="org653870b">-</h2>
|
||||
<div class="outline-text-2" id="text-org653870b">
|
||||
<div id="outline-container-org71fa31a" class="outline-2">
|
||||
<h2 id="org71fa31a">-</h2>
|
||||
<div class="outline-text-2" id="text-org71fa31a">
|
||||
<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="org97996a3"><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="org2135c70"><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="orga8da6e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff718d8" 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-org2ece20a" class="outline-2">
|
||||
<h2 id="org2ece20a"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org49055ba" class="outline-2">
|
||||
<h2 id="org49055ba"><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-orgd05c611" class="outline-2">
|
||||
<h2 id="orgd05c611"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgdd2b72d" class="outline-2">
|
||||
<h2 id="orgdd2b72d"><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-orgb9b0a56" class="outline-2">
|
||||
<h2 id="orgb9b0a56"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgb987e93" class="outline-2">
|
||||
<h2 id="orgb987e93"><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-orgfe573c8" class="outline-2">
|
||||
<h2 id="orgfe573c8"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgda86c39" class="outline-2">
|
||||
<h2 id="orgda86c39"><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-org07c1b87" class="outline-2">
|
||||
<h2 id="org07c1b87"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org86c3308" class="outline-2">
|
||||
<h2 id="org86c3308"><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-org1e0e50c" class="outline-2">
|
||||
<h2 id="org1e0e50c"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orga617709" class="outline-2">
|
||||
<h2 id="orga617709"><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-orgd9225e5" class="outline-3">
|
||||
<h3 id="orgd9225e5"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgabc16a1" class="outline-3">
|
||||
<h3 id="orgabc16a1"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffa4529" class="outline-2">
|
||||
<h2 id="orgffa4529"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org2299352" class="outline-2">
|
||||
<h2 id="org2299352"><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-org676b6e5" class="outline-3">
|
||||
<h3 id="org676b6e5"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orgfee36a0" class="outline-3">
|
||||
<h3 id="orgfee36a0"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#orgaf0d08f">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgee8691e">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org1ed1a8b">1.1. Python</a></li>
|
||||
<li><a href="#org134787a">1.2. C</a></li>
|
||||
<li><a href="#orgcdef184">1.3. Fortran</a></li>
|
||||
<li><a href="#org6bb701e">1.1. Python</a></li>
|
||||
<li><a href="#org5c9c32a">1.2. C</a></li>
|
||||
<li><a href="#org343988e">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e04cf9">2. Fortran</a>
|
||||
<li><a href="#org72020b2">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5ee36f">2.1. Checking errors</a></li>
|
||||
<li><a href="#org53bb27b">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org21d68c4">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgb6d9a09">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf0d08f" class="outline-2">
|
||||
<h2 id="orgaf0d08f"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgee8691e" class="outline-2">
|
||||
<h2 id="orgee8691e"><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-org1ed1a8b" class="outline-3">
|
||||
<h3 id="org1ed1a8b"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org6bb701e" class="outline-3">
|
||||
<h3 id="org6bb701e"><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-org134787a" class="outline-3">
|
||||
<h3 id="org134787a"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org5c9c32a" class="outline-3">
|
||||
<h3 id="org5c9c32a"><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-orgcdef184" class="outline-3">
|
||||
<h3 id="orgcdef184"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org343988e" class="outline-3">
|
||||
<h3 id="org343988e"><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-org6e04cf9" class="outline-2">
|
||||
<h2 id="org6e04cf9"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org72020b2" class="outline-2">
|
||||
<h2 id="org72020b2"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf5ee36f" class="outline-3">
|
||||
<h3 id="orgf5ee36f"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org21d68c4" class="outline-3">
|
||||
<h3 id="org21d68c4"><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="org575b8d2"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org984bdd9"><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-org53bb27b" class="outline-3">
|
||||
<h3 id="org53bb27b"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgb6d9a09" class="outline-3">
|
||||
<h3 id="orgb6d9a09"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org546bb01">1. Context</a>
|
||||
<li><a href="#org5a6f0ed">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org43db0c9">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc2adc3e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf6e9ebd">1.1. Data structure</a></li>
|
||||
<li><a href="#org9521e30">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf58d43">2. Computation</a>
|
||||
<li><a href="#orgcc47608">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3e530b6">2.1. Kinetic energy</a>
|
||||
<li><a href="#orga4c6368">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org9573ea3">2.1.1. Get</a></li>
|
||||
<li><a href="#org12c5027">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0a197fe">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org4fb6368">2.1.4. Test</a></li>
|
||||
<li><a href="#org17a2648">2.1.1. Get</a></li>
|
||||
<li><a href="#org2e334d5">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3393139">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orga03a0cb">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcfca3cd">2.2. Potential energy</a>
|
||||
<li><a href="#org7245882">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org4b093b1">2.2.1. Get</a></li>
|
||||
<li><a href="#org23c570f">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4d112c3">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org52519a9">2.2.4. Test</a></li>
|
||||
<li><a href="#org1d3996a">2.2.1. Get</a></li>
|
||||
<li><a href="#org247e3b7">2.2.2. Provide</a></li>
|
||||
<li><a href="#org77698fc">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org9aadfd2">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4964eaa">2.3. Local energy</a>
|
||||
<li><a href="#org6856b83">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org83db1d6">2.3.1. Get</a></li>
|
||||
<li><a href="#org60175fd">2.3.2. Provide</a></li>
|
||||
<li><a href="#org4166bc0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org7c7c8c1">2.3.4. Test</a></li>
|
||||
<li><a href="#orge06d532">2.3.1. Get</a></li>
|
||||
<li><a href="#org2aa3c4d">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge4fdb1f">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orga056e22">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga0b7e66">2.4. Drift vector</a>
|
||||
<li><a href="#org758f26c">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orge335ebe">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbdb50bf">2.4.2. Provide</a></li>
|
||||
<li><a href="#org68de535">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga75edf9">2.4.4. Test</a></li>
|
||||
<li><a href="#org4f202e0">2.4.1. Get</a></li>
|
||||
<li><a href="#org968d425">2.4.2. Provide</a></li>
|
||||
<li><a href="#org43c1927">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7361d28">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-org546bb01" class="outline-2">
|
||||
<h2 id="org546bb01"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5a6f0ed" class="outline-2">
|
||||
<h2 id="org5a6f0ed"><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-org43db0c9" class="outline-3">
|
||||
<h3 id="org43db0c9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf6e9ebd" class="outline-3">
|
||||
<h3 id="orgf6e9ebd"><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-orgc2adc3e" class="outline-3">
|
||||
<h3 id="orgc2adc3e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9521e30" class="outline-3">
|
||||
<h3 id="org9521e30"><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-orgdf58d43" class="outline-2">
|
||||
<h2 id="orgdf58d43"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcc47608" class="outline-2">
|
||||
<h2 id="orgcc47608"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3e530b6" class="outline-3">
|
||||
<h3 id="org3e530b6"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orga4c6368" class="outline-3">
|
||||
<h3 id="orga4c6368"><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-org9573ea3" class="outline-4">
|
||||
<h4 id="org9573ea3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org17a2648" class="outline-4">
|
||||
<h4 id="org17a2648"><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-org12c5027" class="outline-4">
|
||||
<h4 id="org12c5027"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2e334d5" class="outline-4">
|
||||
<h4 id="org2e334d5"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a197fe" class="outline-4">
|
||||
<h4 id="org0a197fe"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org3393139" class="outline-4">
|
||||
<h4 id="org3393139"><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="orgcc93d0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e568d4" 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-org4fb6368" class="outline-4">
|
||||
<h4 id="org4fb6368"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orga03a0cb" class="outline-4">
|
||||
<h4 id="orga03a0cb"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcfca3cd" class="outline-3">
|
||||
<h3 id="orgcfca3cd"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org7245882" class="outline-3">
|
||||
<h3 id="org7245882"><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-org4b093b1" class="outline-4">
|
||||
<h4 id="org4b093b1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1d3996a" class="outline-4">
|
||||
<h4 id="org1d3996a"><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-org23c570f" class="outline-4">
|
||||
<h4 id="org23c570f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org247e3b7" class="outline-4">
|
||||
<h4 id="org247e3b7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d112c3" class="outline-4">
|
||||
<h4 id="org4d112c3"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org77698fc" class="outline-4">
|
||||
<h4 id="org77698fc"><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="org47004aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49e4877" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52519a9" class="outline-4">
|
||||
<h4 id="org52519a9"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org9aadfd2" class="outline-4">
|
||||
<h4 id="org9aadfd2"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4964eaa" class="outline-3">
|
||||
<h3 id="org4964eaa"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org6856b83" class="outline-3">
|
||||
<h3 id="org6856b83"><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-org83db1d6" class="outline-4">
|
||||
<h4 id="org83db1d6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orge06d532" class="outline-4">
|
||||
<h4 id="orge06d532"><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-org60175fd" class="outline-4">
|
||||
<h4 id="org60175fd"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org2aa3c4d" class="outline-4">
|
||||
<h4 id="org2aa3c4d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4166bc0" class="outline-4">
|
||||
<h4 id="org4166bc0"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orge4fdb1f" class="outline-4">
|
||||
<h4 id="orge4fdb1f"><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="org076cc7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08574d4" 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-org7c7c8c1" class="outline-4">
|
||||
<h4 id="org7c7c8c1"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orga056e22" class="outline-4">
|
||||
<h4 id="orga056e22"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga0b7e66" class="outline-3">
|
||||
<h3 id="orga0b7e66"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org758f26c" class="outline-3">
|
||||
<h3 id="org758f26c"><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-orge335ebe" class="outline-4">
|
||||
<h4 id="orge335ebe"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org4f202e0" class="outline-4">
|
||||
<h4 id="org4f202e0"><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-orgbdb50bf" class="outline-4">
|
||||
<h4 id="orgbdb50bf"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org968d425" class="outline-4">
|
||||
<h4 id="org968d425"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68de535" class="outline-4">
|
||||
<h4 id="org68de535"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org43c1927" class="outline-4">
|
||||
<h4 id="org43c1927"><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="org8dccd54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac67ebb" 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-orga75edf9" class="outline-4">
|
||||
<h4 id="orga75edf9"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org7361d28" class="outline-4">
|
||||
<h4 id="org7361d28"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org97cb228">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgfcb0f08">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1cfa2ac">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org83fa157">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orged0d6c1">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org9e6d641">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgb5df4f8">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org271dec2">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97cb228" class="outline-2">
|
||||
<h2 id="org97cb228"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orged0d6c1" class="outline-2">
|
||||
<h2 id="orged0d6c1"><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-orgfcb0f08" class="outline-2">
|
||||
<h2 id="orgfcb0f08"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org9e6d641" class="outline-2">
|
||||
<h2 id="org9e6d641"><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-org1cfa2ac" class="outline-2">
|
||||
<h2 id="org1cfa2ac"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgb5df4f8" class="outline-2">
|
||||
<h2 id="orgb5df4f8"><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-org83fa157" class="outline-2">
|
||||
<h2 id="org83fa157"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org271dec2" class="outline-2">
|
||||
<h2 id="org271dec2"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#orgf1f750d">1. Context</a>
|
||||
<li><a href="#org6c6e9f8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9ef3376">1.1. Data structure</a></li>
|
||||
<li><a href="#org08426cb">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga7597cb">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org800889d">1.4. Access functions</a>
|
||||
<li><a href="#org3dc7dfa">1.1. Data structure</a></li>
|
||||
<li><a href="#org281a979">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8e4ac8f">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgc0c906f">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org8888c56">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7d5467d">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org863be99">1.5. Update</a>
|
||||
<li><a href="#org434b0bf">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org2bfe1cd">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#orgaaf0676">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org205708f">2. Computation</a>
|
||||
<li><a href="#org748a60e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3a4b9b">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgb1a593d">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org277ea6a">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org5fccf5d">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3c4bb4">2.2.1. Get</a></li>
|
||||
<li><a href="#org507b547">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdd02209">2.2.3. Compute</a></li>
|
||||
<li><a href="#org96e4048">2.2.4. HPC version</a>
|
||||
<li><a href="#orgebb4506">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf36b06a">2.2.2. Provide</a></li>
|
||||
<li><a href="#org5d63c38">2.2.3. Compute</a></li>
|
||||
<li><a href="#org072299f">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orge5096ca">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org334c610">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org7d49fa0">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgf584f83">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51ad9a0">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org02da79d">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org1660ee0">2.3.1. Get</a></li>
|
||||
<li><a href="#org0dfd65c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org5dd2717">2.3.3. Compute</a></li>
|
||||
<li><a href="#org287f575">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfc42467">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgafe8ccb">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f69a3a">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgaa9e964">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org2077d83">2.4.1. Compute</a></li>
|
||||
<li><a href="#org99b8670">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org6b7b232">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgabf4a06">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge63c9f7">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgd0acf45">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org6b81e25">2.5.1. Compute</a></li>
|
||||
<li><a href="#org2bda535">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org4e9d940">2.5.1. Compute</a></li>
|
||||
<li><a href="#org819bdda">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8336062">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org79362cb">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orge5c1380">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org85c4953">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b277c0">2.7. Test</a></li>
|
||||
<li><a href="#org91d2d55">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1f750d" class="outline-2">
|
||||
<h2 id="orgf1f750d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6c6e9f8" class="outline-2">
|
||||
<h2 id="org6c6e9f8"><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-org9ef3376" class="outline-3">
|
||||
<h3 id="org9ef3376"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3dc7dfa" class="outline-3">
|
||||
<h3 id="org3dc7dfa"><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-org08426cb" class="outline-3">
|
||||
<h3 id="org08426cb"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org281a979" class="outline-3">
|
||||
<h3 id="org281a979"><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-orga7597cb" class="outline-3">
|
||||
<h3 id="orga7597cb"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org8e4ac8f" class="outline-3">
|
||||
<h3 id="org8e4ac8f"><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-org800889d" class="outline-3">
|
||||
<h3 id="org800889d"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgc0c906f" class="outline-3">
|
||||
<h3 id="orgc0c906f"><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-org8888c56" class="outline-4">
|
||||
<h4 id="org8888c56"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7d5467d" class="outline-4">
|
||||
<h4 id="org7d5467d"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org863be99" class="outline-3">
|
||||
<h3 id="org863be99"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org434b0bf" class="outline-3">
|
||||
<h3 id="org434b0bf"><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-org2bfe1cd" class="outline-4">
|
||||
<h4 id="org2bfe1cd"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgaaf0676" class="outline-4">
|
||||
<h4 id="orgaaf0676"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org205708f" class="outline-2">
|
||||
<h2 id="org205708f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org748a60e" class="outline-2">
|
||||
<h2 id="org748a60e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc3a4b9b" class="outline-3">
|
||||
<h3 id="orgc3a4b9b"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org277ea6a" class="outline-3">
|
||||
<h3 id="org277ea6a"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgb1a593d" class="outline-3">
|
||||
<h3 id="orgb1a593d"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org5fccf5d" class="outline-3">
|
||||
<h3 id="org5fccf5d"><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-orgc3c4bb4" class="outline-4">
|
||||
<h4 id="orgc3c4bb4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgebb4506" class="outline-4">
|
||||
<h4 id="orgebb4506"><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-org507b547" class="outline-4">
|
||||
<h4 id="org507b547"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf36b06a" class="outline-4">
|
||||
<h4 id="orgf36b06a"><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-orgdd02209" class="outline-4">
|
||||
<h4 id="orgdd02209"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org5d63c38" class="outline-4">
|
||||
<h4 id="org5d63c38"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgd44de5e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50011c0" 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-org96e4048" class="outline-4">
|
||||
<h4 id="org96e4048"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org072299f" class="outline-4">
|
||||
<h4 id="org072299f"><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-orge5096ca" class="outline-5">
|
||||
<h5 id="orge5096ca"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org7d49fa0" class="outline-5">
|
||||
<h5 id="org7d49fa0"><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-org334c610" class="outline-5">
|
||||
<h5 id="org334c610"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orgf584f83" class="outline-5">
|
||||
<h5 id="orgf584f83"><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-org51ad9a0" class="outline-3">
|
||||
<h3 id="org51ad9a0"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org02da79d" class="outline-3">
|
||||
<h3 id="org02da79d"><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-org1660ee0" class="outline-4">
|
||||
<h4 id="org1660ee0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org287f575" class="outline-4">
|
||||
<h4 id="org287f575"><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-org0dfd65c" class="outline-4">
|
||||
<h4 id="org0dfd65c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfc42467" class="outline-4">
|
||||
<h4 id="orgfc42467"><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-org5dd2717" class="outline-4">
|
||||
<h4 id="org5dd2717"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgafe8ccb" class="outline-4">
|
||||
<h4 id="orgafe8ccb"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org2242e0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org73c14bd" 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-org4f69a3a" class="outline-3">
|
||||
<h3 id="org4f69a3a"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgaa9e964" class="outline-3">
|
||||
<h3 id="orgaa9e964"><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-org2077d83" class="outline-4">
|
||||
<h4 id="org2077d83"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org6b7b232" class="outline-4">
|
||||
<h4 id="org6b7b232"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org193e015" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb777ac1" 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-org99b8670" class="outline-4">
|
||||
<h4 id="org99b8670"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgabf4a06" class="outline-4">
|
||||
<h4 id="orgabf4a06"><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-orge63c9f7" class="outline-3">
|
||||
<h3 id="orge63c9f7"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgd0acf45" class="outline-3">
|
||||
<h3 id="orgd0acf45"><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-org6b81e25" class="outline-4">
|
||||
<h4 id="org6b81e25"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org4e9d940" class="outline-4">
|
||||
<h4 id="org4e9d940"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org9d9b048" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org237830a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2165,8 +2165,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bda535" class="outline-4">
|
||||
<h4 id="org2bda535"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org819bdda" class="outline-4">
|
||||
<h4 id="org819bdda"><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-org8336062" class="outline-3">
|
||||
<h3 id="org8336062"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org79362cb" class="outline-3">
|
||||
<h3 id="org79362cb"><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-orge5c1380" class="outline-4">
|
||||
<h4 id="orge5c1380"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org85c4953" class="outline-4">
|
||||
<h4 id="org85c4953"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b277c0" class="outline-3">
|
||||
<h3 id="org1b277c0"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org91d2d55" class="outline-3">
|
||||
<h3 id="org91d2d55"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org56f68ef">1. Context</a>
|
||||
<li><a href="#org03b49c0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org834a639">1.1. Data structure</a></li>
|
||||
<li><a href="#org3ead032">1.2. Access functions</a></li>
|
||||
<li><a href="#orgedb0f9b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org397034b">1.4. Test</a></li>
|
||||
<li><a href="#orgfa62c41">1.1. Data structure</a></li>
|
||||
<li><a href="#org8da1eef">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdae45b1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6917048">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd3c4026">2. Computation</a>
|
||||
<li><a href="#org21e6173">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgee2e11c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org8321908">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5359b6d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd4c4c03">2.1.2. Compute</a></li>
|
||||
<li><a href="#org01a500d">2.1.3. Test</a></li>
|
||||
<li><a href="#org9d8fe49">2.1.1. Get</a></li>
|
||||
<li><a href="#orge019531">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgde406e2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfde19c9">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org09ddfb2">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org54ffabd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc53172a">2.2.2. Compute</a></li>
|
||||
<li><a href="#org67914fc">2.2.3. Test</a></li>
|
||||
<li><a href="#org492db2b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd602df4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1f65c54">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-org56f68ef" class="outline-2">
|
||||
<h2 id="org56f68ef"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org03b49c0" class="outline-2">
|
||||
<h2 id="org03b49c0"><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-org834a639" class="outline-3">
|
||||
<h3 id="org834a639"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfa62c41" class="outline-3">
|
||||
<h3 id="orgfa62c41"><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-org3ead032" class="outline-3">
|
||||
<h3 id="org3ead032"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8da1eef" class="outline-3">
|
||||
<h3 id="org8da1eef"><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-orgedb0f9b" class="outline-3">
|
||||
<h3 id="orgedb0f9b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdae45b1" class="outline-3">
|
||||
<h3 id="orgdae45b1"><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-org397034b" class="outline-3">
|
||||
<h3 id="org397034b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6917048" class="outline-3">
|
||||
<h3 id="org6917048"><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-orgd3c4026" class="outline-2">
|
||||
<h2 id="orgd3c4026"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org21e6173" class="outline-2">
|
||||
<h2 id="org21e6173"><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-orgee2e11c" class="outline-3">
|
||||
<h3 id="orgee2e11c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org8321908" class="outline-3">
|
||||
<h3 id="org8321908"><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-org5359b6d" class="outline-4">
|
||||
<h4 id="org5359b6d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9d8fe49" class="outline-4">
|
||||
<h4 id="org9d8fe49"><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-orgd4c4c03" class="outline-4">
|
||||
<h4 id="orgd4c4c03"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orge019531" class="outline-4">
|
||||
<h4 id="orge019531"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgccfe12c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7486a02" 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-org01a500d" class="outline-4">
|
||||
<h4 id="org01a500d"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgde406e2" class="outline-4">
|
||||
<h4 id="orgde406e2"><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-orgfde19c9" class="outline-3">
|
||||
<h3 id="orgfde19c9"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org09ddfb2" class="outline-3">
|
||||
<h3 id="org09ddfb2"><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-org54ffabd" class="outline-4">
|
||||
<h4 id="org54ffabd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org492db2b" class="outline-4">
|
||||
<h4 id="org492db2b"><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-orgc53172a" class="outline-4">
|
||||
<h4 id="orgc53172a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd602df4" class="outline-4">
|
||||
<h4 id="orgd602df4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org76d7d4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org634753a" 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-org67914fc" class="outline-4">
|
||||
<h4 id="org67914fc"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1f65c54" class="outline-4">
|
||||
<h4 id="org1f65c54"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#orgeb183b6">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgf72f2c7">2. Precision</a></li>
|
||||
<li><a href="#orgc7a37e1">3. Range</a></li>
|
||||
<li><a href="#org7016b49">4. Helper functions</a>
|
||||
<li><a href="#orgc6d164c">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org6028625">2. Precision</a></li>
|
||||
<li><a href="#orge42e17f">3. Range</a></li>
|
||||
<li><a href="#orgd062a1b">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga0ec238">4.1. Epsilon</a></li>
|
||||
<li><a href="#org3cd3e86">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org1a2ac28">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgad79bb1">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27c3b9e">5. Approximate functions</a>
|
||||
<li><a href="#org5a178e4">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1a362b2">5.1. Exponential</a></li>
|
||||
<li><a href="#org3d92f8b">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-orgeb183b6" class="outline-2">
|
||||
<h2 id="orgeb183b6"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgc6d164c" class="outline-2">
|
||||
<h2 id="orgc6d164c"><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="org33f762d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org033f7fb" 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-orgf72f2c7" class="outline-2">
|
||||
<h2 id="orgf72f2c7"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org6028625" class="outline-2">
|
||||
<h2 id="org6028625"><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-orgc7a37e1" class="outline-2">
|
||||
<h2 id="orgc7a37e1"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orge42e17f" class="outline-2">
|
||||
<h2 id="orge42e17f"><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-org7016b49" class="outline-2">
|
||||
<h2 id="org7016b49"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgd062a1b" class="outline-2">
|
||||
<h2 id="orgd062a1b"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga0ec238" class="outline-3">
|
||||
<h3 id="orga0ec238"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org1a2ac28" class="outline-3">
|
||||
<h3 id="org1a2ac28"><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-org3cd3e86" class="outline-3">
|
||||
<h3 id="org3cd3e86"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-orgad79bb1" class="outline-3">
|
||||
<h3 id="orgad79bb1"><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-org27c3b9e" class="outline-2">
|
||||
<h2 id="org27c3b9e"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org5a178e4" class="outline-2">
|
||||
<h2 id="org5a178e4"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org1a362b2" class="outline-3">
|
||||
<h3 id="org1a362b2"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org3d92f8b" class="outline-3">
|
||||
<h3 id="org3d92f8b"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org64d1d81">1. Context</a>
|
||||
<li><a href="#org200f8fc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1fbd163">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf2d046b">1.2. Access functions</a>
|
||||
<li><a href="#org4af0652">1.1. Data structure</a></li>
|
||||
<li><a href="#orge5f0f15">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf19c46e">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgeef5951">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org145f9a1">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org58753eb">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7bd5c8a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga9f087c">1.4. Test</a></li>
|
||||
<li><a href="#org6632862">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5c3353a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64d1d81" class="outline-2">
|
||||
<h2 id="org64d1d81"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org200f8fc" class="outline-2">
|
||||
<h2 id="org200f8fc"><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-org1fbd163" class="outline-3">
|
||||
<h3 id="org1fbd163"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4af0652" class="outline-3">
|
||||
<h3 id="org4af0652"><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-orgf2d046b" class="outline-3">
|
||||
<h3 id="orgf2d046b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orge5f0f15" class="outline-3">
|
||||
<h3 id="orge5f0f15"><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-orgf19c46e" class="outline-4">
|
||||
<h4 id="orgf19c46e"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org145f9a1" class="outline-4">
|
||||
<h4 id="org145f9a1"><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-orgeef5951" class="outline-4">
|
||||
<h4 id="orgeef5951"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org58753eb" class="outline-4">
|
||||
<h4 id="org58753eb"><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-org7bd5c8a" class="outline-3">
|
||||
<h3 id="org7bd5c8a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6632862" class="outline-3">
|
||||
<h3 id="org6632862"><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-orga9f087c" class="outline-3">
|
||||
<h3 id="orga9f087c"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5c3353a" class="outline-3">
|
||||
<h3 id="org5c3353a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org94ca5d0">1. Headers</a></li>
|
||||
<li><a href="#org802407f">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgeea8aea">1. Headers</a></li>
|
||||
<li><a href="#org6d0cbcd">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org94ce000">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org0e38093">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org003dcad">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org182213b">2.1.2. API</a></li>
|
||||
<li><a href="#org623b579">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org622533e">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgd3736e1">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org16e7260">2.1.2. API</a></li>
|
||||
<li><a href="#orgbca51f0">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orge968d26">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orge365f29">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgcd9a99e">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f28b31">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org96b3c26">2.1.6. C sources</a></li>
|
||||
<li><a href="#org11b14ce">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org737fd2f">2.1.8. Performance</a></li>
|
||||
<li><a href="#org980c65b">2.1.9. Tests</a></li>
|
||||
<li><a href="#org19d1576">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org1b56f05">2.1.6. C sources</a></li>
|
||||
<li><a href="#org888536e">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org23d3172">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgfb51d26">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b09607">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orga9569fa">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org4c33da1">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgf956213">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org60f208c">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org8d529c1">3.1.2. API</a></li>
|
||||
<li><a href="#org587f0d8">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc1c43a9">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org35bca17">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd7d23f7">3.1.2. API</a></li>
|
||||
<li><a href="#org0656d93">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org2dc5bed">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd54cc0">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgfa640bc">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d5286d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0bb0b09">3.1.6. C sources</a></li>
|
||||
<li><a href="#org0b46f0e">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5e9f6bb">3.1.8. Performance</a></li>
|
||||
<li><a href="#org698ca0d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2a83567">3.1.6. C sources</a></li>
|
||||
<li><a href="#org4bf7810">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0ff8c39">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org546cfa5">4. Woodbury 2x2</a>
|
||||
<li><a href="#orga1f7585">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5a112b">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org16fef6c">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcb40231">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orge39684f">4.1.2. API</a></li>
|
||||
<li><a href="#orgf6f54f3">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org914d839">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org62e8b32">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org84949b9">4.1.2. API</a></li>
|
||||
<li><a href="#orgf85de24">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orga189fb9">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8f4664">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org4511a37">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3629c5">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org6bb4261">4.1.6. C sources</a></li>
|
||||
<li><a href="#org293e1c2">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgdf525d2">4.1.8. Performance</a></li>
|
||||
<li><a href="#orga647fbc">4.1.9. Tests</a></li>
|
||||
<li><a href="#org6d4262f">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9b1534f">4.1.6. C sources</a></li>
|
||||
<li><a href="#org4d8b594">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org8abc94d">4.1.8. Performance</a></li>
|
||||
<li><a href="#org38c663a">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5380e2b">5. Woodbury 3x3</a>
|
||||
<li><a href="#org426afcd">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org24c6073">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgbedaa00">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8fb584a">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org8271a5d">5.1.2. API</a></li>
|
||||
<li><a href="#org76a2d91">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org011ba10">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org6d69ed8">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc6f8fa1">5.1.2. API</a></li>
|
||||
<li><a href="#orgfe4c50c">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org498aa2c">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8c85107">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org6e5a9af">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09cd13a">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org0d8b20f">5.1.6. C sources</a></li>
|
||||
<li><a href="#org1523cf8">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgcc20b88">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgeb74453">5.1.9. Tests</a></li>
|
||||
<li><a href="#orge9d69f2">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga318bbb">5.1.6. C sources</a></li>
|
||||
<li><a href="#org66f2cbe">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org0c22f25">5.1.8. Performance</a></li>
|
||||
<li><a href="#org98caf09">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95b9087">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org985a937">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge0ffde6">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orga11878d">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd619d0a">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org5c635e6">6.1.2. API</a></li>
|
||||
<li><a href="#orgecd2c9b">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org0b49ad5">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1d02925">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org9ff2d7f">6.1.2. API</a></li>
|
||||
<li><a href="#org5aedadc">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org8d1c882">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org9a2ddba">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgba285db">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf72c664">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgafd2d9c">6.1.6. C source</a></li>
|
||||
<li><a href="#org6684dd4">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org538ce22">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org043d8df">6.1.9. Test</a></li>
|
||||
<li><a href="#org5e6f7e3">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org696b2ee">6.1.6. C source</a></li>
|
||||
<li><a href="#org215ea27">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7aa1d69">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org0047e86">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd808544">7. End of files</a></li>
|
||||
<li><a href="#orgd9163ba">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94ca5d0" class="outline-2">
|
||||
<h2 id="org94ca5d0"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgeea8aea" class="outline-2">
|
||||
<h2 id="orgeea8aea"><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-org802407f" class="outline-2">
|
||||
<h2 id="org802407f"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org6d0cbcd" class="outline-2">
|
||||
<h2 id="org6d0cbcd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org94ce000" class="outline-3">
|
||||
<h3 id="org94ce000"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org0e38093" class="outline-3">
|
||||
<h3 id="org0e38093"><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-org003dcad" class="outline-4">
|
||||
<h4 id="org003dcad"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgd3736e1" class="outline-4">
|
||||
<h4 id="orgd3736e1"><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-org182213b" class="outline-4">
|
||||
<h4 id="org182213b"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org16e7260" class="outline-4">
|
||||
<h4 id="org16e7260"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org117ce29" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1529dc5" 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-org623b579" class="outline-4">
|
||||
<h4 id="org623b579"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgbca51f0" class="outline-4">
|
||||
<h4 id="orgbca51f0"><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-org622533e" class="outline-4">
|
||||
<h4 id="org622533e"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge968d26" class="outline-4">
|
||||
<h4 id="orge968d26"><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-orge365f29" class="outline-5">
|
||||
<h5 id="orge365f29"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgcd9a99e" class="outline-5">
|
||||
<h5 id="orgcd9a99e"><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-org0f28b31" class="outline-4">
|
||||
<h4 id="org0f28b31"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org19d1576" class="outline-4">
|
||||
<h4 id="org19d1576"><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-org96b3c26" class="outline-4">
|
||||
<h4 id="org96b3c26"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org1b56f05" class="outline-4">
|
||||
<h4 id="org1b56f05"><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="org3a15a42"><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="orgdd4c95d"><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="org157563c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc7e688a"><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="orga9441eb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgde0acf9"><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-org11b14ce" class="outline-4">
|
||||
<h4 id="org11b14ce"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org888536e" class="outline-4">
|
||||
<h4 id="org888536e"><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-org737fd2f" class="outline-4">
|
||||
<h4 id="org737fd2f"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org23d3172" class="outline-4">
|
||||
<h4 id="org23d3172"><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-org980c65b" class="outline-4">
|
||||
<h4 id="org980c65b"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgfb51d26" class="outline-4">
|
||||
<h4 id="orgfb51d26"><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-org9b09607" class="outline-2">
|
||||
<h2 id="org9b09607"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orga9569fa" class="outline-2">
|
||||
<h2 id="orga9569fa"><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-org4c33da1" class="outline-3">
|
||||
<h3 id="org4c33da1"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgf956213" class="outline-3">
|
||||
<h3 id="orgf956213"><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-org60f208c" class="outline-4">
|
||||
<h4 id="org60f208c"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org35bca17" class="outline-4">
|
||||
<h4 id="org35bca17"><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-org8d529c1" class="outline-4">
|
||||
<h4 id="org8d529c1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgd7d23f7" class="outline-4">
|
||||
<h4 id="orgd7d23f7"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgaf7331a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6e5f37" 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-org587f0d8" class="outline-4">
|
||||
<h4 id="org587f0d8"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org0656d93" class="outline-4">
|
||||
<h4 id="org0656d93"><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-orgc1c43a9" class="outline-4">
|
||||
<h4 id="orgc1c43a9"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2dc5bed" class="outline-4">
|
||||
<h4 id="org2dc5bed"><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-orgcd54cc0" class="outline-5">
|
||||
<h5 id="orgcd54cc0"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgfa640bc" class="outline-5">
|
||||
<h5 id="orgfa640bc"><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-org1d5286d" class="outline-4">
|
||||
<h4 id="org1d5286d"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org698ca0d" class="outline-4">
|
||||
<h4 id="org698ca0d"><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-org0bb0b09" class="outline-4">
|
||||
<h4 id="org0bb0b09"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org2a83567" class="outline-4">
|
||||
<h4 id="org2a83567"><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="orgb8fc42e"><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="org706091f"><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="org383f084"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org3e20a2d"><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="org2357e85"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org269932d"><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-org0b46f0e" class="outline-4">
|
||||
<h4 id="org0b46f0e"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4bf7810" class="outline-4">
|
||||
<h4 id="org4bf7810"><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-org5e9f6bb" class="outline-4">
|
||||
<h4 id="org5e9f6bb"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org0ff8c39" class="outline-4">
|
||||
<h4 id="org0ff8c39"><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-org546cfa5" class="outline-2">
|
||||
<h2 id="org546cfa5"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orga1f7585" class="outline-2">
|
||||
<h2 id="orga1f7585"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc5a112b" class="outline-3">
|
||||
<h3 id="orgc5a112b"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org16fef6c" class="outline-3">
|
||||
<h3 id="org16fef6c"><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-orgcb40231" class="outline-4">
|
||||
<h4 id="orgcb40231"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org62e8b32" class="outline-4">
|
||||
<h4 id="org62e8b32"><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-orge39684f" class="outline-4">
|
||||
<h4 id="orge39684f"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org84949b9" class="outline-4">
|
||||
<h4 id="org84949b9"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgdfb43d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org666c24b" 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-orgf6f54f3" class="outline-4">
|
||||
<h4 id="orgf6f54f3"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgf85de24" class="outline-4">
|
||||
<h4 id="orgf85de24"><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-org914d839" class="outline-4">
|
||||
<h4 id="org914d839"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orga189fb9" class="outline-4">
|
||||
<h4 id="orga189fb9"><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-orgf8f4664" class="outline-5">
|
||||
<h5 id="orgf8f4664"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org4511a37" class="outline-5">
|
||||
<h5 id="org4511a37"><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-orgc3629c5" class="outline-4">
|
||||
<h4 id="orgc3629c5"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org6d4262f" class="outline-4">
|
||||
<h4 id="org6d4262f"><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-org6bb4261" class="outline-4">
|
||||
<h4 id="org6bb4261"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org9b1534f" class="outline-4">
|
||||
<h4 id="org9b1534f"><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="org41116b1"><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="orgc45523c"><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-org293e1c2" class="outline-4">
|
||||
<h4 id="org293e1c2"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4d8b594" class="outline-4">
|
||||
<h4 id="org4d8b594"><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-orgdf525d2" class="outline-4">
|
||||
<h4 id="orgdf525d2"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org8abc94d" class="outline-4">
|
||||
<h4 id="org8abc94d"><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-orga647fbc" class="outline-4">
|
||||
<h4 id="orga647fbc"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org38c663a" class="outline-4">
|
||||
<h4 id="org38c663a"><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-org5380e2b" class="outline-2">
|
||||
<h2 id="org5380e2b"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org426afcd" class="outline-2">
|
||||
<h2 id="org426afcd"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org24c6073" class="outline-3">
|
||||
<h3 id="org24c6073"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgbedaa00" class="outline-3">
|
||||
<h3 id="orgbedaa00"><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-org8fb584a" class="outline-4">
|
||||
<h4 id="org8fb584a"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org6d69ed8" class="outline-4">
|
||||
<h4 id="org6d69ed8"><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-org8271a5d" class="outline-4">
|
||||
<h4 id="org8271a5d"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc6f8fa1" class="outline-4">
|
||||
<h4 id="orgc6f8fa1"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org7b6a6ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org574556c" 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-org76a2d91" class="outline-4">
|
||||
<h4 id="org76a2d91"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfe4c50c" class="outline-4">
|
||||
<h4 id="orgfe4c50c"><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-org011ba10" class="outline-4">
|
||||
<h4 id="org011ba10"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org498aa2c" class="outline-4">
|
||||
<h4 id="org498aa2c"><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-org8c85107" class="outline-5">
|
||||
<h5 id="org8c85107"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org6e5a9af" class="outline-5">
|
||||
<h5 id="org6e5a9af"><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-org09cd13a" class="outline-4">
|
||||
<h4 id="org09cd13a"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orge9d69f2" class="outline-4">
|
||||
<h4 id="orge9d69f2"><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-org0d8b20f" class="outline-4">
|
||||
<h4 id="org0d8b20f"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orga318bbb" class="outline-4">
|
||||
<h4 id="orga318bbb"><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="orgd6294f4"><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="orgd76432e"><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-org1523cf8" class="outline-4">
|
||||
<h4 id="org1523cf8"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org66f2cbe" class="outline-4">
|
||||
<h4 id="org66f2cbe"><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-orgcc20b88" class="outline-4">
|
||||
<h4 id="orgcc20b88"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org0c22f25" class="outline-4">
|
||||
<h4 id="org0c22f25"><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-orgeb74453" class="outline-4">
|
||||
<h4 id="orgeb74453"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org98caf09" class="outline-4">
|
||||
<h4 id="org98caf09"><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-org95b9087" class="outline-2">
|
||||
<h2 id="org95b9087"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org985a937" class="outline-2">
|
||||
<h2 id="org985a937"><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-orge0ffde6" class="outline-3">
|
||||
<h3 id="orge0ffde6"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orga11878d" class="outline-3">
|
||||
<h3 id="orga11878d"><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-orgd619d0a" class="outline-4">
|
||||
<h4 id="orgd619d0a"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1d02925" class="outline-4">
|
||||
<h4 id="org1d02925"><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-org5c635e6" class="outline-4">
|
||||
<h4 id="org5c635e6"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org9ff2d7f" class="outline-4">
|
||||
<h4 id="org9ff2d7f"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="orgb3bdb65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d866ce" 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-orgecd2c9b" class="outline-4">
|
||||
<h4 id="orgecd2c9b"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org5aedadc" class="outline-4">
|
||||
<h4 id="org5aedadc"><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-org0b49ad5" class="outline-4">
|
||||
<h4 id="org0b49ad5"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org8d1c882" class="outline-4">
|
||||
<h4 id="org8d1c882"><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-org9a2ddba" class="outline-5">
|
||||
<h5 id="org9a2ddba"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgba285db" class="outline-5">
|
||||
<h5 id="orgba285db"><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-orgf72c664" class="outline-4">
|
||||
<h4 id="orgf72c664"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org5e6f7e3" class="outline-4">
|
||||
<h4 id="org5e6f7e3"><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-orgafd2d9c" class="outline-4">
|
||||
<h4 id="orgafd2d9c"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org696b2ee" class="outline-4">
|
||||
<h4 id="org696b2ee"><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="orgb8a516f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org389a789"><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-org6684dd4" class="outline-4">
|
||||
<h4 id="org6684dd4"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org215ea27" class="outline-4">
|
||||
<h4 id="org215ea27"><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-org538ce22" class="outline-4">
|
||||
<h4 id="org538ce22"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org7aa1d69" class="outline-4">
|
||||
<h4 id="org7aa1d69"><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-org043d8df" class="outline-4">
|
||||
<h4 id="org043d8df"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org0047e86" class="outline-4">
|
||||
<h4 id="org0047e86"><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-orgd808544" class="outline-2">
|
||||
<h2 id="orgd808544"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgd9163ba" class="outline-2">
|
||||
<h2 id="orgd9163ba"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11446,7 +11446,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#orgf1804d1">1. CHBrClF</a>
|
||||
<li><a href="#orga8586c0">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org4ecbe71">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org73f3530">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgcc9373b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org547dbd4">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org72ae99c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org516ca84">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd5b0be5">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org05e0d84">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b3758f">2. N2</a>
|
||||
<li><a href="#org2f96410">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org56d4faf">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2426a09">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgb5fd269">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgcbd1ab2">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6104969">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org67ba244">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1804d1" class="outline-2">
|
||||
<h2 id="orgf1804d1"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orga8586c0" class="outline-2">
|
||||
<h2 id="orga8586c0"><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-org4ecbe71" class="outline-3">
|
||||
<h3 id="org4ecbe71"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org72ae99c" class="outline-3">
|
||||
<h3 id="org72ae99c"><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-org73f3530" class="outline-3">
|
||||
<h3 id="org73f3530"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org516ca84" class="outline-3">
|
||||
<h3 id="org516ca84"><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-orgcc9373b" class="outline-3">
|
||||
<h3 id="orgcc9373b"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgd5b0be5" class="outline-3">
|
||||
<h3 id="orgd5b0be5"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -1316,8 +1316,8 @@ F 1
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org547dbd4" class="outline-3">
|
||||
<h3 id="org547dbd4"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org05e0d84" class="outline-3">
|
||||
<h3 id="org05e0d84"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -1476,8 +1476,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b3758f" class="outline-2">
|
||||
<h2 id="org2b3758f"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org2f96410" class="outline-2">
|
||||
<h2 id="org2f96410"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -1518,8 +1518,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56d4faf" class="outline-3">
|
||||
<h3 id="org56d4faf"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgcbd1ab2" class="outline-3">
|
||||
<h3 id="orgcbd1ab2"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -1546,8 +1546,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2426a09" class="outline-3">
|
||||
<h3 id="org2426a09"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6104969" class="outline-3">
|
||||
<h3 id="org6104969"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -1586,8 +1586,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5fd269" class="outline-3">
|
||||
<h3 id="orgb5fd269"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org67ba244" class="outline-3">
|
||||
<h3 id="org67ba244"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -1686,7 +1686,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#org7803912">1. Local functions</a>
|
||||
<li><a href="#orgeb646c3">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4803055">1.1. Open file</a></li>
|
||||
<li><a href="#orgda64185">1.2. Electron</a></li>
|
||||
<li><a href="#org19fb11e">1.3. Nucleus</a>
|
||||
<li><a href="#org262ab49">1.1. Open file</a></li>
|
||||
<li><a href="#org39e67c7">1.2. Electron</a></li>
|
||||
<li><a href="#org318d8c4">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org586aa4a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc94a104">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd3caece">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orga4a3414">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org8bab6a4">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org95d0556">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org680248b">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orga421621">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org6e64a65">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org77c5cd7">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6f74ced">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org7e58e1c">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgdb82587">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb55af32">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org13361e4">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org57c6be9">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org1f7fbf9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org36b4abe">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgae128f1">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgfd9bfc8">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org38f748e">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7abb516">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org799b620">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org26333e9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7a27dfe">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org11494a9">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org00952f5">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org01ca5e8">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org8fe4baa">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org440150d">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbbd08ce">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb105c7e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge6f4d98">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgc14dd49">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgca92f33">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb52180f">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a2b777">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org0390396">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orge79036f">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgaf01364">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org230a1a5">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org84bfc09">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae6c99d">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org5d237eb">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ae2699">2. Read everything</a></li>
|
||||
<li><a href="#org5b17bc8">3. Test</a>
|
||||
<li><a href="#org8e944f6">2. Read everything</a></li>
|
||||
<li><a href="#org0cd9389">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org9b71340">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgc5ebbbf">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1153af1">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgff2f766">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge49b8c6">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf047cc5">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5e85b31">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org28c5293">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-org7803912" class="outline-2">
|
||||
<h2 id="org7803912"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgeb646c3" class="outline-2">
|
||||
<h2 id="orgeb646c3"><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-org4803055" class="outline-3">
|
||||
<h3 id="org4803055"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org262ab49" class="outline-3">
|
||||
<h3 id="org262ab49"><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-orgda64185" class="outline-3">
|
||||
<h3 id="orgda64185"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org39e67c7" class="outline-3">
|
||||
<h3 id="org39e67c7"><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-org19fb11e" class="outline-3">
|
||||
<h3 id="org19fb11e"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org318d8c4" class="outline-3">
|
||||
<h3 id="org318d8c4"><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-org586aa4a" class="outline-4">
|
||||
<h4 id="org586aa4a"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orga4a3414" class="outline-4">
|
||||
<h4 id="orga4a3414"><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-orgc94a104" class="outline-4">
|
||||
<h4 id="orgc94a104"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org8bab6a4" class="outline-4">
|
||||
<h4 id="org8bab6a4"><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-orgd3caece" class="outline-4">
|
||||
<h4 id="orgd3caece"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org95d0556" class="outline-4">
|
||||
<h4 id="org95d0556"><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-org680248b" class="outline-3">
|
||||
<h3 id="org680248b"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orga421621" class="outline-3">
|
||||
<h3 id="orga421621"><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-org6e64a65" class="outline-4">
|
||||
<h4 id="org6e64a65"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org799b620" class="outline-4">
|
||||
<h4 id="org799b620"><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-org77c5cd7" class="outline-4">
|
||||
<h4 id="org77c5cd7"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org26333e9" class="outline-4">
|
||||
<h4 id="org26333e9"><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-org6f74ced" class="outline-4">
|
||||
<h4 id="org6f74ced"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org7a27dfe" class="outline-4">
|
||||
<h4 id="org7a27dfe"><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-org7e58e1c" class="outline-4">
|
||||
<h4 id="org7e58e1c"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org11494a9" class="outline-4">
|
||||
<h4 id="org11494a9"><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-orgdb82587" class="outline-4">
|
||||
<h4 id="orgdb82587"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org00952f5" class="outline-4">
|
||||
<h4 id="org00952f5"><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-orgb55af32" class="outline-4">
|
||||
<h4 id="orgb55af32"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org01ca5e8" class="outline-4">
|
||||
<h4 id="org01ca5e8"><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-org13361e4" class="outline-4">
|
||||
<h4 id="org13361e4"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org8fe4baa" class="outline-4">
|
||||
<h4 id="org8fe4baa"><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-org57c6be9" class="outline-4">
|
||||
<h4 id="org57c6be9"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org440150d" class="outline-4">
|
||||
<h4 id="org440150d"><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-org1f7fbf9" class="outline-4">
|
||||
<h4 id="org1f7fbf9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgbbd08ce" class="outline-4">
|
||||
<h4 id="orgbbd08ce"><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-org36b4abe" class="outline-4">
|
||||
<h4 id="org36b4abe"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb105c7e" class="outline-4">
|
||||
<h4 id="orgb105c7e"><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-orgae128f1" class="outline-4">
|
||||
<h4 id="orgae128f1"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orge6f4d98" class="outline-4">
|
||||
<h4 id="orge6f4d98"><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-orgfd9bfc8" class="outline-4">
|
||||
<h4 id="orgfd9bfc8"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgc14dd49" class="outline-4">
|
||||
<h4 id="orgc14dd49"><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-org38f748e" class="outline-4">
|
||||
<h4 id="org38f748e"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgca92f33" class="outline-4">
|
||||
<h4 id="orgca92f33"><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-org7abb516" class="outline-4">
|
||||
<h4 id="org7abb516"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgb52180f" class="outline-4">
|
||||
<h4 id="orgb52180f"><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-org2a2b777" class="outline-3">
|
||||
<h3 id="org2a2b777"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org0390396" class="outline-3">
|
||||
<h3 id="org0390396"><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-orge79036f" class="outline-4">
|
||||
<h4 id="orge79036f"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org230a1a5" class="outline-4">
|
||||
<h4 id="org230a1a5"><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-orgaf01364" class="outline-4">
|
||||
<h4 id="orgaf01364"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org84bfc09" class="outline-4">
|
||||
<h4 id="org84bfc09"><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-orgae6c99d" class="outline-3">
|
||||
<h3 id="orgae6c99d"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org5d237eb" class="outline-3">
|
||||
<h3 id="org5d237eb"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9ae2699" class="outline-2">
|
||||
<h2 id="org9ae2699"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org8e944f6" class="outline-2">
|
||||
<h2 id="org8e944f6"><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-org5b17bc8" class="outline-2">
|
||||
<h2 id="org5b17bc8"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org0cd9389" class="outline-2">
|
||||
<h2 id="org0cd9389"><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-org9b71340" class="outline-4">
|
||||
<h4 id="org9b71340"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge49b8c6" class="outline-4">
|
||||
<h4 id="orge49b8c6"><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-orgc5ebbbf" class="outline-4">
|
||||
<h4 id="orgc5ebbbf"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgf047cc5" class="outline-4">
|
||||
<h4 id="orgf047cc5"><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-org1153af1" class="outline-4">
|
||||
<h4 id="org1153af1"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org5e85b31" class="outline-4">
|
||||
<h4 id="org5e85b31"><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-orgff2f766" class="outline-4">
|
||||
<h4 id="orgff2f766"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org28c5293" class="outline-4">
|
||||
<h4 id="org28c5293"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-12-13 Fri 17:08 -->
|
||||
<!-- 2024-12-13 Fri 23:34 -->
|
||||
<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="#orgd23a347">1. Verificarlo probes</a>
|
||||
<li><a href="#org9bb1868">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgc122db2">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgdb5553b">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orga0f2839">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org241aa88">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgaef7510">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc263a92">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb7b4672">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org14e1cd6">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgd3693a0">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org7de715e">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="#org8999944">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org51c9096">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd23a347" class="outline-2">
|
||||
<h2 id="orgd23a347"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org9bb1868" class="outline-2">
|
||||
<h2 id="org9bb1868"><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-orgc122db2" class="outline-3">
|
||||
<h3 id="orgc122db2"><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-orgc263a92" class="outline-3">
|
||||
<h3 id="orgc263a92"><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-orgdb5553b" class="outline-3">
|
||||
<h3 id="orgdb5553b"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgb7b4672" class="outline-3">
|
||||
<h3 id="orgb7b4672"><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-orga0f2839" class="outline-3">
|
||||
<h3 id="orga0f2839"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org14e1cd6" class="outline-3">
|
||||
<h3 id="org14e1cd6"><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-org241aa88" class="outline-3">
|
||||
<h3 id="org241aa88"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgd3693a0" class="outline-3">
|
||||
<h3 id="orgd3693a0"><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-orgaef7510" class="outline-3">
|
||||
<h3 id="orgaef7510"><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-org7de715e" class="outline-3">
|
||||
<h3 id="org7de715e"><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-org8999944" class="outline-2">
|
||||
<h2 id="org8999944"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org51c9096" class="outline-2">
|
||||
<h2 id="org51c9096"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 17:08</p>
|
||||
<p class="date">Created: 2024-12-13 Fri 23:34</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