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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-01-30 Tue 22:47 -->
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<!-- 2024-02-06 Tue 21:28 -->
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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: 2024-01-30 Tue 22:47</p>
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||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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||||
</body>
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||||
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-01-30 Tue 22:47 -->
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||||
<!-- 2024-02-06 Tue 21:28 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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||||
@ -346,36 +346,36 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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||||
<div id="text-table-of-contents">
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||||
<ul>
|
||||
<li><a href="#org81b1ee0">1. Installing QMCkl</a>
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||||
<li><a href="#org70ede4b">1. Installing QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org38a9cbc">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orga4a6c1d">1.2. Installing from the source repository (for developers)</a></li>
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||||
<li><a href="#org8840c8a">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orga9fc481">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="#org5001aa0">2. Using QMCkl</a></li>
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<li><a href="#orgc184d77">3. Developing in QMCkl</a>
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||||
<li><a href="#orgd828ad6">2. Using QMCkl</a></li>
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||||
<li><a href="#org6a10371">3. Developing in QMCkl</a>
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||||
<ul>
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||||
<li><a href="#org89dcd57">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgb565542">3.2. Source code editing</a></li>
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||||
<li><a href="#org89209a1">3.3. Choice of the programming language</a></li>
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<li><a href="#org10f10aa">3.4. Coding rules</a></li>
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<li><a href="#org5edce34">3.5. Design of the library</a></li>
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<li><a href="#orgb78025c">3.6. Naming conventions</a></li>
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<li><a href="#orgb18d681">3.7. Application programming interface</a></li>
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<li><a href="#org093b34f">3.8. Global state</a></li>
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||||
<li><a href="#orgc042ee8">3.9. Headers</a></li>
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||||
<li><a href="#orgce8d92f">3.10. Low-level functions</a></li>
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||||
<li><a href="#org3f238f5">3.11. High-level functions</a></li>
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||||
<li><a href="#org991d0f2">3.12. Numerical precision</a></li>
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<li><a href="#org36989c3">3.13. Algorithms</a></li>
|
||||
<li><a href="#org72db6ff">3.1. Literate programming</a></li>
|
||||
<li><a href="#org93c7085">3.2. Source code editing</a></li>
|
||||
<li><a href="#org7fba512">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgf013650">3.4. Coding rules</a></li>
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||||
<li><a href="#orgc9d0604">3.5. Design of the library</a></li>
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||||
<li><a href="#org4487bb1">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org87d462e">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org0a32c32">3.8. Global state</a></li>
|
||||
<li><a href="#orgaf92d84">3.9. Headers</a></li>
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||||
<li><a href="#orgd08ba6c">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orga0f18f2">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgff5e0df">3.12. Numerical precision</a></li>
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<li><a href="#org7ffd9de">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-org81b1ee0" class="outline-2">
|
||||
<h2 id="org81b1ee0"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org70ede4b" class="outline-2">
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||||
<h2 id="org70ede4b"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The latest version fo QMCkl can be downloaded
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@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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</p>
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</div>
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||||
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||||
<div id="outline-container-org38a9cbc" class="outline-3">
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<h3 id="org38a9cbc"><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-org8840c8a" class="outline-3">
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||||
<h3 id="org8840c8a"><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-orga4a6c1d" class="outline-3">
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<h3 id="orga4a6c1d"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-orga9fc481" class="outline-3">
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||||
<h3 id="orga9fc481"><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-org5001aa0" class="outline-2">
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<h2 id="org5001aa0"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-orgd828ad6" class="outline-2">
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<h2 id="orgd828ad6"><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-orgc184d77" class="outline-2">
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<h2 id="orgc184d77"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org6a10371" class="outline-2">
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||||
<h2 id="org6a10371"><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-org89dcd57" class="outline-3">
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<h3 id="org89dcd57"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org72db6ff" class="outline-3">
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<h3 id="org72db6ff"><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-orgb565542" class="outline-3">
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<h3 id="orgb565542"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org93c7085" class="outline-3">
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<h3 id="org93c7085"><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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<div id="outline-container-org89209a1" class="outline-3">
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<h3 id="org89209a1"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org7fba512" class="outline-3">
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<h3 id="org7fba512"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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||||
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<div id="outline-container-org10f10aa" class="outline-3">
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<h3 id="org10f10aa"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgf013650" class="outline-3">
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||||
<h3 id="orgf013650"><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>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org5edce34" class="outline-3">
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||||
<h3 id="org5edce34"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgc9d0604" class="outline-3">
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||||
<h3 id="orgc9d0604"><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-orgb78025c" class="outline-3">
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||||
<h3 id="orgb78025c"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org4487bb1" class="outline-3">
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||||
<h3 id="org4487bb1"><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
|
||||
@ -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-orgb18d681" class="outline-3">
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||||
<h3 id="orgb18d681"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org87d462e" class="outline-3">
|
||||
<h3 id="org87d462e"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-3-7">
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<p>
|
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org093b34f" class="outline-3">
|
||||
<h3 id="org093b34f"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org0a32c32" class="outline-3">
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||||
<h3 id="org0a32c32"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="orga97d832">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org900eada">=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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||||
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||||
<div id="outline-container-orgc042ee8" class="outline-3">
|
||||
<h3 id="orgc042ee8"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgaf92d84" class="outline-3">
|
||||
<h3 id="orgaf92d84"><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-orgce8d92f" class="outline-3">
|
||||
<h3 id="orgce8d92f"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgd08ba6c" class="outline-3">
|
||||
<h3 id="orgd08ba6c"><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="#orga97d832"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org900eada"><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-org3f238f5" class="outline-3">
|
||||
<h3 id="org3f238f5"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orga0f18f2" class="outline-3">
|
||||
<h3 id="orga0f18f2"><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-org991d0f2" class="outline-3">
|
||||
<h3 id="org991d0f2"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgff5e0df" class="outline-3">
|
||||
<h3 id="orgff5e0df"><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="#orga97d832"><code>context</code></a> variable.
|
||||
specified in the <a href="#org900eada"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36989c3" class="outline-3">
|
||||
<h3 id="org36989c3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org7ffd9de" class="outline-3">
|
||||
<h3 id="org7ffd9de"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
218
qmckl_ao.html
218
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org58e6214">1. Introduction</a></li>
|
||||
<li><a href="#org23174a2">2. Context</a>
|
||||
<li><a href="#org27cf225">1. Introduction</a></li>
|
||||
<li><a href="#org61bc0ea">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org08efbbb">2.1. Constant data</a>
|
||||
<li><a href="#org4c43002">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgeefe22c">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org3a5458c">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org483691f">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org56a241e">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org01388ec">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgd760cb1">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org721aab2">2.1.2. Access functions</a>
|
||||
<li><a href="#org19bec90">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5f0ebfd">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org220004b">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgcba6bba">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org3f2fd97">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc47d81a">2.2. Computed data</a>
|
||||
<li><a href="#org1f23f7f">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7f3b78">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org238784d">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orge14993a">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org580f76a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge798c1f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgaa9a0bb">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bf8bfa">3. Radial part</a>
|
||||
<li><a href="#org4f874c7">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2a3dbe6">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orge18a7db">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orge191307">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org9c001e5">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgdd69d30">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org1043f88">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ad3412">4. Polynomial part</a>
|
||||
<li><a href="#org0afacfe">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org10bc29e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org5ad45f9">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org5ff1180">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org20022a8">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85b79d8">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgbffffc5">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org363018d">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgd3ec92d">5.2. Values only</a>
|
||||
<li><a href="#org9100511">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org50ab8a8">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org010524d">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org37225d7">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgbcb0151">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org9200b0f">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga86821d">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgee4039e">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9281c79">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org0e9ecce">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org087df9a">5.3.1. Reference version</a></li>
|
||||
<li><a href="#orgd28aff4">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgef85bf2">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#orgb7dbb74">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org914ab4b">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org8aa42dc">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-org58e6214" class="outline-2">
|
||||
<h2 id="org58e6214"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org27cf225" class="outline-2">
|
||||
<h2 id="org27cf225"><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-org23174a2" class="outline-2">
|
||||
<h2 id="org23174a2"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org61bc0ea" class="outline-2">
|
||||
<h2 id="org61bc0ea"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org08efbbb" class="outline-3">
|
||||
<h3 id="org08efbbb"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org4c43002" class="outline-3">
|
||||
<h3 id="org4c43002"><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="org81b63b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge690e8c" 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="orgac362e4"><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="org59bf103"><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="orge3e8937"><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="orga4c009a"><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-orgeefe22c" class="outline-4">
|
||||
<h4 id="orgeefe22c"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org3a5458c" class="outline-4">
|
||||
<h4 id="org3a5458c"><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="#org23174a2">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org61bc0ea">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org483691f" class="outline-5">
|
||||
<h5 id="org483691f"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org01388ec" class="outline-5">
|
||||
<h5 id="org01388ec"><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-org56a241e" class="outline-5">
|
||||
<h5 id="org56a241e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgd760cb1" class="outline-5">
|
||||
<h5 id="orgd760cb1"><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-org721aab2" class="outline-4">
|
||||
<h4 id="org721aab2"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org19bec90" class="outline-4">
|
||||
<h4 id="org19bec90"><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="#org23174a2">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org61bc0ea">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f0ebfd" class="outline-5">
|
||||
<h5 id="org5f0ebfd"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgcba6bba" class="outline-5">
|
||||
<h5 id="orgcba6bba"><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-org220004b" class="outline-5">
|
||||
<h5 id="org220004b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org3f2fd97" class="outline-5">
|
||||
<h5 id="org3f2fd97"><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-orgc47d81a" class="outline-3">
|
||||
<h3 id="orgc47d81a"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org1f23f7f" class="outline-3">
|
||||
<h3 id="org1f23f7f"><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-orgd7f3b78" class="outline-4">
|
||||
<h4 id="orgd7f3b78"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org580f76a" class="outline-4">
|
||||
<h4 id="org580f76a"><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-org238784d" class="outline-4">
|
||||
<h4 id="org238784d"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orge798c1f" class="outline-4">
|
||||
<h4 id="orge798c1f"><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-orge14993a" class="outline-4">
|
||||
<h4 id="orge14993a"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgaa9a0bb" class="outline-4">
|
||||
<h4 id="orgaa9a0bb"><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="#orge18a7db">3.2</a>.
|
||||
See section <a href="#orgdd69d30">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#orge18a7db">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orge191307">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org1043f88">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#orge191307">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="#org85b79d8">5</a>.
|
||||
See section <a href="#orgbffffc5">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="#org85b79d8">5</a>.
|
||||
the current coordinates. See section <a href="#orgbffffc5">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bf8bfa" class="outline-2">
|
||||
<h2 id="org0bf8bfa"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org4f874c7" class="outline-2">
|
||||
<h2 id="org4f874c7"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2a3dbe6" class="outline-3">
|
||||
<h3 id="org2a3dbe6"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org9c001e5" class="outline-3">
|
||||
<h3 id="org9c001e5"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1806,10 +1806,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge18a7db" class="outline-3">
|
||||
<h3 id="orge18a7db"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgdd69d30" class="outline-3">
|
||||
<h3 id="orgdd69d30"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org2f68d48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3ae7b8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1972,10 +1972,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge191307" class="outline-3">
|
||||
<h3 id="orge191307"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org1043f88" class="outline-3">
|
||||
<h3 id="org1043f88"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orgf512e62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7552a1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2232,8 +2232,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ad3412" class="outline-2">
|
||||
<h2 id="org3ad3412"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org0afacfe" class="outline-2">
|
||||
<h2 id="org0afacfe"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2253,8 +2253,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10bc29e" class="outline-3">
|
||||
<h3 id="org10bc29e"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org5ff1180" class="outline-3">
|
||||
<h3 id="org5ff1180"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2266,7 +2266,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgafc8764" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44f5818" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2409,8 +2409,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ad45f9" class="outline-3">
|
||||
<h3 id="org5ad45f9"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org20022a8" class="outline-3">
|
||||
<h3 id="org20022a8"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2455,7 +2455,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org0565938" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad54717" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3250,12 +3250,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85b79d8" class="outline-2">
|
||||
<h2 id="org85b79d8"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgbffffc5" class="outline-2">
|
||||
<h2 id="orgbffffc5"><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-org363018d" class="outline-3">
|
||||
<h3 id="org363018d"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org9100511" class="outline-3">
|
||||
<h3 id="org9100511"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3422,14 +3422,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3ec92d" class="outline-3">
|
||||
<h3 id="orgd3ec92d"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org50ab8a8" class="outline-3">
|
||||
<h3 id="org50ab8a8"><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-org010524d" class="outline-4">
|
||||
<h4 id="org010524d"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org9200b0f" class="outline-4">
|
||||
<h4 id="org9200b0f"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgb56e563" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a649bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3670,10 +3670,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37225d7" class="outline-4">
|
||||
<h4 id="org37225d7"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga86821d" class="outline-4">
|
||||
<h4 id="orga86821d"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgf2c201e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0334b36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3831,8 +3831,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbcb0151" class="outline-4">
|
||||
<h4 id="orgbcb0151"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgee4039e" class="outline-4">
|
||||
<h4 id="orgee4039e"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3881,14 +3881,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9281c79" class="outline-3">
|
||||
<h3 id="org9281c79"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org0e9ecce" class="outline-3">
|
||||
<h3 id="org0e9ecce"><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-org087df9a" class="outline-4">
|
||||
<h4 id="org087df9a"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-orgb7dbb74" class="outline-4">
|
||||
<h4 id="orgb7dbb74"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="orgd6ae3cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge393c38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4157,10 +4157,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd28aff4" class="outline-4">
|
||||
<h4 id="orgd28aff4"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org914ab4b" class="outline-4">
|
||||
<h4 id="org914ab4b"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgda122f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ec1226" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4319,8 +4319,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgef85bf2" class="outline-4">
|
||||
<h4 id="orgef85bf2"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org8aa42dc" class="outline-4">
|
||||
<h4 id="org8aa42dc"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4372,7 +4372,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#orgf6261cc">-</a></li>
|
||||
<li><a href="#orga92e09f">1. Data types</a>
|
||||
<li><a href="#org8bcd360">-</a></li>
|
||||
<li><a href="#org0fc0d62">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org6cc41b5">1.1. Vector</a></li>
|
||||
<li><a href="#org69ce9f6">1.2. Matrix</a></li>
|
||||
<li><a href="#org5abf754">1.3. Tensor</a></li>
|
||||
<li><a href="#org573e494">1.4. Reshaping</a>
|
||||
<li><a href="#org8ae0fdf">1.1. Vector</a></li>
|
||||
<li><a href="#org37a7e80">1.2. Matrix</a></li>
|
||||
<li><a href="#orgf85be2a">1.3. Tensor</a></li>
|
||||
<li><a href="#org2f873a7">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org521c046">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org625101b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgad955c3">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orga3f121a">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga416c04">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgc8b4f7e">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org4e99e56">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org6c7e8a3">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgf987510">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org04ce3c5">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org6d878ce">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org04b67cd">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2bca6cc">1.5. Access macros</a></li>
|
||||
<li><a href="#orgafd67f1">1.6. Set all elements</a>
|
||||
<li><a href="#org31222e3">1.5. Access macros</a></li>
|
||||
<li><a href="#org94d17d8">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgfdc291a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgc8c9fd7">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org33ec6ef">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org617421a">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgeabf876">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgd189344">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8c751a2">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org2e0ba1f">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orge616cba">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org17ba7d2">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee51b66">2. Matrix operations</a>
|
||||
<li><a href="#org28962ab">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org88e2741">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org14eded6">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgc603343">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#orgaf52621">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org6bdddb3">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgf1ff17b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org7267b28">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org6d7269d">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org207dc9f">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org1147661">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9eeec3c">2.5.1. C interface</a></li>
|
||||
<li><a href="#org47b15fe">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6f2ce0">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgad9200c">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org654cbe1">3. Utilities</a></li>
|
||||
<li><a href="#org92c440e">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6261cc" class="outline-2">
|
||||
<h2 id="orgf6261cc">-</h2>
|
||||
<div class="outline-text-2" id="text-orgf6261cc">
|
||||
<div id="outline-container-org8bcd360" class="outline-2">
|
||||
<h2 id="org8bcd360">-</h2>
|
||||
<div class="outline-text-2" id="text-org8bcd360">
|
||||
<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-orga92e09f" class="outline-2">
|
||||
<h2 id="orga92e09f"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org0fc0d62" class="outline-2">
|
||||
<h2 id="org0fc0d62"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6cc41b5" class="outline-3">
|
||||
<h3 id="org6cc41b5"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org8ae0fdf" class="outline-3">
|
||||
<h3 id="org8ae0fdf"><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-org69ce9f6" class="outline-3">
|
||||
<h3 id="org69ce9f6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org37a7e80" class="outline-3">
|
||||
<h3 id="org37a7e80"><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-org5abf754" class="outline-3">
|
||||
<h3 id="org5abf754"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgf85be2a" class="outline-3">
|
||||
<h3 id="orgf85be2a"><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-org573e494" class="outline-3">
|
||||
<h3 id="org573e494"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org2f873a7" class="outline-3">
|
||||
<h3 id="org2f873a7"><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-org521c046" class="outline-4">
|
||||
<h4 id="org521c046"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org4e99e56" class="outline-4">
|
||||
<h4 id="org4e99e56"><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-org625101b" class="outline-4">
|
||||
<h4 id="org625101b"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org6c7e8a3" class="outline-4">
|
||||
<h4 id="org6c7e8a3"><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-orgad955c3" class="outline-4">
|
||||
<h4 id="orgad955c3"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgf987510" class="outline-4">
|
||||
<h4 id="orgf987510"><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-orga3f121a" class="outline-4">
|
||||
<h4 id="orga3f121a"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org04ce3c5" class="outline-4">
|
||||
<h4 id="org04ce3c5"><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-orga416c04" class="outline-4">
|
||||
<h4 id="orga416c04"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org6d878ce" class="outline-4">
|
||||
<h4 id="org6d878ce"><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-orgc8b4f7e" class="outline-4">
|
||||
<h4 id="orgc8b4f7e"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org04b67cd" class="outline-4">
|
||||
<h4 id="org04b67cd"><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-org2bca6cc" class="outline-3">
|
||||
<h3 id="org2bca6cc"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org31222e3" class="outline-3">
|
||||
<h3 id="org31222e3"><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-orgafd67f1" class="outline-3">
|
||||
<h3 id="orgafd67f1"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org94d17d8" class="outline-3">
|
||||
<h3 id="org94d17d8"><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-orgfdc291a" class="outline-4">
|
||||
<h4 id="orgfdc291a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org617421a" class="outline-4">
|
||||
<h4 id="org617421a"><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-orgc8c9fd7" class="outline-4">
|
||||
<h4 id="orgc8c9fd7"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgeabf876" class="outline-4">
|
||||
<h4 id="orgeabf876"><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-org33ec6ef" class="outline-4">
|
||||
<h4 id="org33ec6ef"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgd189344" class="outline-4">
|
||||
<h4 id="orgd189344"><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-org8c751a2" class="outline-3">
|
||||
<h3 id="org8c751a2"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orge616cba" class="outline-3">
|
||||
<h3 id="orge616cba"><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-org2e0ba1f" class="outline-3">
|
||||
<h3 id="org2e0ba1f"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org17ba7d2" class="outline-3">
|
||||
<h3 id="org17ba7d2"><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-orgee51b66" class="outline-2">
|
||||
<h2 id="orgee51b66"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org28962ab" class="outline-2">
|
||||
<h2 id="org28962ab"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org88e2741" class="outline-3">
|
||||
<h3 id="org88e2741"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgf1ff17b" class="outline-3">
|
||||
<h3 id="orgf1ff17b"><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="org6bb2698" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4266144" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14eded6" class="outline-3">
|
||||
<h3 id="org14eded6"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org7267b28" class="outline-3">
|
||||
<h3 id="org7267b28"><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="org386b4bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48fb662" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc603343" class="outline-3">
|
||||
<h3 id="orgc603343"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org6d7269d" class="outline-3">
|
||||
<h3 id="org6d7269d"><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="org8871f54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe29498" 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-orgaf52621" class="outline-3">
|
||||
<h3 id="orgaf52621"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org207dc9f" class="outline-3">
|
||||
<h3 id="org207dc9f"><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="orgd93dc31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org924d9be" 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-org6bdddb3" class="outline-3">
|
||||
<h3 id="org6bdddb3"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org1147661" class="outline-3">
|
||||
<h3 id="org1147661"><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="orgf7744fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61d3a64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eeec3c" class="outline-4">
|
||||
<h4 id="org9eeec3c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org47b15fe" class="outline-4">
|
||||
<h4 id="org47b15fe"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6f2ce0" class="outline-3">
|
||||
<h3 id="orga6f2ce0"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgad9200c" class="outline-3">
|
||||
<h3 id="orgad9200c"><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-org654cbe1" class="outline-2">
|
||||
<h2 id="org654cbe1"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org92c440e" class="outline-2">
|
||||
<h2 id="org92c440e"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#orgac592c2">1. Context handling</a>
|
||||
<li><a href="#org03a5741">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org78a1795">1.1. Data structure</a></li>
|
||||
<li><a href="#org15cda63">1.2. Creation</a></li>
|
||||
<li><a href="#org8cdc850">1.3. Locking</a></li>
|
||||
<li><a href="#org549a34c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf79f959">1.5. Destroy</a></li>
|
||||
<li><a href="#org65c7172">1.1. Data structure</a></li>
|
||||
<li><a href="#org600a494">1.2. Creation</a></li>
|
||||
<li><a href="#orga34c930">1.3. Locking</a></li>
|
||||
<li><a href="#org6e2d714">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgc7f422e">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac592c2" class="outline-2">
|
||||
<h2 id="orgac592c2"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org03a5741" class="outline-2">
|
||||
<h2 id="org03a5741"><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="orge2e6d63"><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="org6170307"><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-org78a1795" class="outline-3">
|
||||
<h3 id="org78a1795"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org65c7172" class="outline-3">
|
||||
<h3 id="org65c7172"><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="#org15cda63"><code>qmckl_context_create</code></a> <a href="#orgf79f959"><code>qmckl_context_destroy</code></a> and <a href="#org549a34c"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org600a494"><code>qmckl_context_create</code></a> <a href="#orgc7f422e"><code>qmckl_context_destroy</code></a> and <a href="#org6e2d714"><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-org15cda63" class="outline-3">
|
||||
<h3 id="org15cda63"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org600a494" class="outline-3">
|
||||
<h3 id="org600a494"><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-org8cdc850" class="outline-3">
|
||||
<h3 id="org8cdc850"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga34c930" class="outline-3">
|
||||
<h3 id="orga34c930"><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-org549a34c" class="outline-3">
|
||||
<h3 id="org549a34c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org6e2d714" class="outline-3">
|
||||
<h3 id="org6e2d714"><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-orgf79f959" class="outline-3">
|
||||
<h3 id="orgf79f959"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgc7f422e" class="outline-3">
|
||||
<h3 id="orgc7f422e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:46 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org61827cf">1. Context</a>
|
||||
<li><a href="#orgb50b5fb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org9a5c014">1.1. Data structure</a></li>
|
||||
<li><a href="#org835404b">1.2. Access functions</a></li>
|
||||
<li><a href="#org252d5e3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5774843">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orge547ff3">1.5. Test</a></li>
|
||||
<li><a href="#org21a9c58">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfd94bf5">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd662807">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge99d418">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org67180d3">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org446eed1">2. Computation</a>
|
||||
<li><a href="#org66b54ec">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org95cff48">2.1. Determinant matrix</a>
|
||||
<li><a href="#org91c187e">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org4f046df">2.1.1. Get</a></li>
|
||||
<li><a href="#org977df07">2.1.2. Provide</a></li>
|
||||
<li><a href="#org02e0c31">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org5959500">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org6cca366">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd3ddd07">2.1.1. Get</a></li>
|
||||
<li><a href="#org3e3aa4b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org85b60fb">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc1d0564">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org2c64d5c">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a76ec2">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org6b98f41">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge47ad8e">2.2.1. Get</a></li>
|
||||
<li><a href="#org405c928">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdc92863">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org9c2784a">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org0a38e29">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcd530b6">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga9366fa">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgbd064f8">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-org61827cf" class="outline-2">
|
||||
<h2 id="org61827cf"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgb50b5fb" class="outline-2">
|
||||
<h2 id="orgb50b5fb"><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-org9a5c014" class="outline-3">
|
||||
<h3 id="org9a5c014"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org21a9c58" class="outline-3">
|
||||
<h3 id="org21a9c58"><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-org835404b" class="outline-3">
|
||||
<h3 id="org835404b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfd94bf5" class="outline-3">
|
||||
<h3 id="orgfd94bf5"><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-org252d5e3" class="outline-3">
|
||||
<h3 id="org252d5e3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd662807" class="outline-3">
|
||||
<h3 id="orgd662807"><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-org5774843" class="outline-3">
|
||||
<h3 id="org5774843"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orge99d418" class="outline-3">
|
||||
<h3 id="orge99d418"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge547ff3" class="outline-3">
|
||||
<h3 id="orge547ff3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org67180d3" class="outline-3">
|
||||
<h3 id="org67180d3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org446eed1" class="outline-2">
|
||||
<h2 id="org446eed1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org66b54ec" class="outline-2">
|
||||
<h2 id="org66b54ec"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org95cff48" class="outline-3">
|
||||
<h3 id="org95cff48"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org91c187e" class="outline-3">
|
||||
<h3 id="org91c187e"><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-org4f046df" class="outline-4">
|
||||
<h4 id="org4f046df"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3ddd07" class="outline-4">
|
||||
<h4 id="orgd3ddd07"><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-org977df07" class="outline-4">
|
||||
<h4 id="org977df07"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org3e3aa4b" class="outline-4">
|
||||
<h4 id="org3e3aa4b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02e0c31" class="outline-4">
|
||||
<h4 id="org02e0c31"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org85b60fb" class="outline-4">
|
||||
<h4 id="org85b60fb"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org680954d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org246fb3d" 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-org5959500" class="outline-4">
|
||||
<h4 id="org5959500"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgc1d0564" class="outline-4">
|
||||
<h4 id="orgc1d0564"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org8bcd4a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb5de7f" 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-org6cca366" class="outline-4">
|
||||
<h4 id="org6cca366"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org2c64d5c" class="outline-4">
|
||||
<h4 id="org2c64d5c"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a76ec2" class="outline-3">
|
||||
<h3 id="org3a76ec2"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org6b98f41" class="outline-3">
|
||||
<h3 id="org6b98f41"><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-orge47ad8e" class="outline-4">
|
||||
<h4 id="orge47ad8e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0a38e29" class="outline-4">
|
||||
<h4 id="org0a38e29"><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-org405c928" class="outline-4">
|
||||
<h4 id="org405c928"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgcd530b6" class="outline-4">
|
||||
<h4 id="orgcd530b6"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc92863" class="outline-4">
|
||||
<h4 id="orgdc92863"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga9366fa" class="outline-4">
|
||||
<h4 id="orga9366fa"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org26fd63d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org38c45ae" 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-org9c2784a" class="outline-4">
|
||||
<h4 id="org9c2784a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgbd064f8" class="outline-4">
|
||||
<h4 id="orgbd064f8"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgd98819f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9188096" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:46</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:46 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#orgf8727ee">1. Squared distance</a>
|
||||
<li><a href="#org57aa3ac">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1b64eba">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgf41e012">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf8b1096">1.1.1. Performance</a></li>
|
||||
<li><a href="#org87c55c7">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged882b3">2. Distance</a>
|
||||
<li><a href="#org1610038">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org984897b">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org1714521">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb354dfc">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f668b6">2.1.2. C header</a></li>
|
||||
<li><a href="#orge09a59a">2.1.3. Source</a></li>
|
||||
<li><a href="#orga3ee4be">2.1.4. Performance</a></li>
|
||||
<li><a href="#orga6c6ca8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc92fb74">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf8ae21b">2.1.3. Source</a></li>
|
||||
<li><a href="#orgfdbd1ca">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd53c54f">3. Rescaled Distance</a>
|
||||
<li><a href="#org1b5f993">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org021907f">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgee95074">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7c86f07">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org75f0da4">3.1.2. C header</a></li>
|
||||
<li><a href="#org1bb3b92">3.1.3. Source</a></li>
|
||||
<li><a href="#org540e5d1">3.1.4. Performance</a></li>
|
||||
<li><a href="#org278b1b7">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org5c9c5f6">3.1.2. C header</a></li>
|
||||
<li><a href="#org247e2c0">3.1.3. Source</a></li>
|
||||
<li><a href="#orgf2250ce">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2a4927">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org067ee8f">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd6b00e7">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org368c7d8">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8727ee" class="outline-2">
|
||||
<h2 id="orgf8727ee"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org57aa3ac" class="outline-2">
|
||||
<h2 id="org57aa3ac"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1b64eba" class="outline-3">
|
||||
<h3 id="org1b64eba"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgf41e012" class="outline-3">
|
||||
<h3 id="orgf41e012"><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="org3eeba38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6a09d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8b1096" class="outline-4">
|
||||
<h4 id="orgf8b1096"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org87c55c7" class="outline-4">
|
||||
<h4 id="org87c55c7"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orged882b3" class="outline-2">
|
||||
<h2 id="orged882b3"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org1610038" class="outline-2">
|
||||
<h2 id="org1610038"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org984897b" class="outline-3">
|
||||
<h3 id="org984897b"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org1714521" class="outline-3">
|
||||
<h3 id="org1714521"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -713,7 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgc20cd83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcac0a73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb354dfc" class="outline-4">
|
||||
<h4 id="orgb354dfc"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga6c6ca8" class="outline-4">
|
||||
<h4 id="orga6c6ca8"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f668b6" class="outline-4">
|
||||
<h4 id="org7f668b6"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc92fb74" class="outline-4">
|
||||
<h4 id="orgc92fb74"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge09a59a" class="outline-4">
|
||||
<h4 id="orge09a59a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf8ae21b" class="outline-4">
|
||||
<h4 id="orgf8ae21b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3ee4be" class="outline-4">
|
||||
<h4 id="orga3ee4be"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgfdbd1ca" class="outline-4">
|
||||
<h4 id="orgfdbd1ca"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd53c54f" class="outline-2">
|
||||
<h2 id="orgd53c54f"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org1b5f993" class="outline-2">
|
||||
<h2 id="org1b5f993"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org021907f" class="outline-3">
|
||||
<h3 id="org021907f"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgee95074" class="outline-3">
|
||||
<h3 id="orgee95074"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org5323b6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgefa7d02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c86f07" class="outline-4">
|
||||
<h4 id="org7c86f07"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org278b1b7" class="outline-4">
|
||||
<h4 id="org278b1b7"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75f0da4" class="outline-4">
|
||||
<h4 id="org75f0da4"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5c9c5f6" class="outline-4">
|
||||
<h4 id="org5c9c5f6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bb3b92" class="outline-4">
|
||||
<h4 id="org1bb3b92"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org247e2c0" class="outline-4">
|
||||
<h4 id="org247e2c0"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org540e5d1" class="outline-4">
|
||||
<h4 id="org540e5d1"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf2250ce" class="outline-4">
|
||||
<h4 id="orgf2250ce"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf2a4927" class="outline-2">
|
||||
<h2 id="orgf2a4927"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org067ee8f" class="outline-2">
|
||||
<h2 id="org067ee8f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd6b00e7" class="outline-3">
|
||||
<h3 id="orgd6b00e7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org368c7d8" class="outline-3">
|
||||
<h3 id="org368c7d8"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org2a31630" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org377421d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:46</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:46 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org6357c31">1. Context</a>
|
||||
<li><a href="#org65e2c12">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0aa7b76">1.1. Data structure</a></li>
|
||||
<li><a href="#org18fb2ab">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgc64e775">1.3. Access functions</a>
|
||||
<li><a href="#orgf87756c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd2d4fa3">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org2a11593">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org91e2845">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org5c5b49a">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org7a6ccdd">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org8c359d1">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org00d6a01">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org5c748cc">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6de7d3a">1.4. Test</a></li>
|
||||
<li><a href="#org8293d71">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org411dc80">2. Computation</a>
|
||||
<li><a href="#org88098b1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc80d9a0">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org64f8dab">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org94d7fc9">2.1.1. Get</a></li>
|
||||
<li><a href="#org5f54f62">2.1.2. Compute</a></li>
|
||||
<li><a href="#org562ba9e">2.1.3. Test</a></li>
|
||||
<li><a href="#org1d33912">2.1.1. Get</a></li>
|
||||
<li><a href="#org8a9ca55">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge9133e4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga27b07a">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgf105ce2">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0f563a6">2.2.1. Get</a></li>
|
||||
<li><a href="#org09f36f0">2.2.2. Compute</a></li>
|
||||
<li><a href="#org71b2e26">2.2.3. Test</a></li>
|
||||
<li><a href="#org1c094b8">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaad01b2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org861deea">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9fdf2ba">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org012f672">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2f8a012">2.3.1. Get</a></li>
|
||||
<li><a href="#org848db70">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2d9e415">2.3.3. Test</a></li>
|
||||
<li><a href="#org8c05ba5">2.3.1. Get</a></li>
|
||||
<li><a href="#orge9db628">2.3.2. Compute</a></li>
|
||||
<li><a href="#org2194a3c">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ed59be">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org93d2a83">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc35b604">2.4.1. Get</a></li>
|
||||
<li><a href="#org16c31b1">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgf08bd02">2.4.3. Test</a></li>
|
||||
<li><a href="#org27dc1fe">2.4.1. Get</a></li>
|
||||
<li><a href="#org703111b">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0873b77">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1774ee9">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org068e018">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6357c31" class="outline-2">
|
||||
<h2 id="org6357c31"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org65e2c12" class="outline-2">
|
||||
<h2 id="org65e2c12"><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-org0aa7b76" class="outline-3">
|
||||
<h3 id="org0aa7b76"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf87756c" class="outline-3">
|
||||
<h3 id="orgf87756c"><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-org18fb2ab" class="outline-3">
|
||||
<h3 id="org18fb2ab"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd2d4fa3" class="outline-3">
|
||||
<h3 id="orgd2d4fa3"><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-orgc64e775" class="outline-3">
|
||||
<h3 id="orgc64e775"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org2a11593" class="outline-3">
|
||||
<h3 id="org2a11593"><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-org91e2845" class="outline-4">
|
||||
<h4 id="org91e2845"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org8c359d1" class="outline-4">
|
||||
<h4 id="org8c359d1"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c5b49a" class="outline-4">
|
||||
<h4 id="org5c5b49a"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org00d6a01" class="outline-4">
|
||||
<h4 id="org00d6a01"><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-org7a6ccdd" class="outline-4">
|
||||
<h4 id="org7a6ccdd"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org5c748cc" class="outline-4">
|
||||
<h4 id="org5c748cc"><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-org6de7d3a" class="outline-3">
|
||||
<h3 id="org6de7d3a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8293d71" class="outline-3">
|
||||
<h3 id="org8293d71"><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-org411dc80" class="outline-2">
|
||||
<h2 id="org411dc80"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org88098b1" class="outline-2">
|
||||
<h2 id="org88098b1"><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-orgc80d9a0" class="outline-3">
|
||||
<h3 id="orgc80d9a0"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org64f8dab" class="outline-3">
|
||||
<h3 id="org64f8dab"><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-org94d7fc9" class="outline-4">
|
||||
<h4 id="org94d7fc9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1d33912" class="outline-4">
|
||||
<h4 id="org1d33912"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f54f62" class="outline-4">
|
||||
<h4 id="org5f54f62"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8a9ca55" class="outline-4">
|
||||
<h4 id="org8a9ca55"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf12b2f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09c9e38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org562ba9e" class="outline-4">
|
||||
<h4 id="org562ba9e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge9133e4" class="outline-4">
|
||||
<h4 id="orge9133e4"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga27b07a" class="outline-3">
|
||||
<h3 id="orga27b07a"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgf105ce2" class="outline-3">
|
||||
<h3 id="orgf105ce2"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f563a6" class="outline-4">
|
||||
<h4 id="org0f563a6"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1c094b8" class="outline-4">
|
||||
<h4 id="org1c094b8"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09f36f0" class="outline-4">
|
||||
<h4 id="org09f36f0"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaad01b2" class="outline-4">
|
||||
<h4 id="orgaad01b2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org04c6e5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b52e9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71b2e26" class="outline-4">
|
||||
<h4 id="org71b2e26"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org861deea" class="outline-4">
|
||||
<h4 id="org861deea"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9fdf2ba" class="outline-3">
|
||||
<h3 id="org9fdf2ba"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org012f672" class="outline-3">
|
||||
<h3 id="org012f672"><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-org2f8a012" class="outline-4">
|
||||
<h4 id="org2f8a012"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8c05ba5" class="outline-4">
|
||||
<h4 id="org8c05ba5"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org848db70" class="outline-4">
|
||||
<h4 id="org848db70"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge9db628" class="outline-4">
|
||||
<h4 id="orge9db628"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org639c61e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5a79c78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d9e415" class="outline-4">
|
||||
<h4 id="org2d9e415"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org2194a3c" class="outline-4">
|
||||
<h4 id="org2194a3c"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ed59be" class="outline-3">
|
||||
<h3 id="org1ed59be"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org93d2a83" class="outline-3">
|
||||
<h3 id="org93d2a83"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc35b604" class="outline-4">
|
||||
<h4 id="orgc35b604"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org27dc1fe" class="outline-4">
|
||||
<h4 id="org27dc1fe"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c31b1" class="outline-4">
|
||||
<h4 id="org16c31b1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org703111b" class="outline-4">
|
||||
<h4 id="org703111b"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org361f66e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org761c412" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf08bd02" class="outline-4">
|
||||
<h4 id="orgf08bd02"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0873b77" class="outline-4">
|
||||
<h4 id="org0873b77"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1774ee9" class="outline-3">
|
||||
<h3 id="org1774ee9"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org068e018" class="outline-3">
|
||||
<h3 id="org068e018"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:46</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#orgd7acb0d">-</a></li>
|
||||
<li><a href="#org4b44884">1. Decoding errors</a></li>
|
||||
<li><a href="#org5b1383c">2. Data structure in context</a></li>
|
||||
<li><a href="#org2a1d937">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgef3606a">4. Get the error</a></li>
|
||||
<li><a href="#org9ef6e1d">5. Failing</a></li>
|
||||
<li><a href="#org79e692c">6. Last error</a>
|
||||
<li><a href="#org40a2304">-</a></li>
|
||||
<li><a href="#org16f7be2">1. Decoding errors</a></li>
|
||||
<li><a href="#orge4754bb">2. Data structure in context</a></li>
|
||||
<li><a href="#org9a98bf7">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0e59a39">4. Get the error</a></li>
|
||||
<li><a href="#org58aef2a">5. Failing</a></li>
|
||||
<li><a href="#org66ca8cc">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org6e104b5">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org5647635">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org790247d">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgb5437bc">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd41f7c0">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org8506808">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7acb0d" class="outline-2">
|
||||
<h2 id="orgd7acb0d">-</h2>
|
||||
<div class="outline-text-2" id="text-orgd7acb0d">
|
||||
<div id="outline-container-org40a2304" class="outline-2">
|
||||
<h2 id="org40a2304">-</h2>
|
||||
<div class="outline-text-2" id="text-org40a2304">
|
||||
<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="org5bf57ef"><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="org2e97c73"><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="org60249b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b0ed1d" 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-org4b44884" class="outline-2">
|
||||
<h2 id="org4b44884"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org16f7be2" class="outline-2">
|
||||
<h2 id="org16f7be2"><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-org5b1383c" class="outline-2">
|
||||
<h2 id="org5b1383c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge4754bb" class="outline-2">
|
||||
<h2 id="orge4754bb"><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-org2a1d937" class="outline-2">
|
||||
<h2 id="org2a1d937"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org9a98bf7" class="outline-2">
|
||||
<h2 id="org9a98bf7"><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-orgef3606a" class="outline-2">
|
||||
<h2 id="orgef3606a"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org0e59a39" class="outline-2">
|
||||
<h2 id="org0e59a39"><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-org9ef6e1d" class="outline-2">
|
||||
<h2 id="org9ef6e1d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org58aef2a" class="outline-2">
|
||||
<h2 id="org58aef2a"><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-org79e692c" class="outline-2">
|
||||
<h2 id="org79e692c"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org66ca8cc" class="outline-2">
|
||||
<h2 id="org66ca8cc"><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-org6e104b5" class="outline-3">
|
||||
<h3 id="org6e104b5"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org5647635" class="outline-3">
|
||||
<h3 id="org5647635"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org790247d" class="outline-2">
|
||||
<h2 id="org790247d"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgb5437bc" class="outline-2">
|
||||
<h2 id="orgb5437bc"><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-orgd41f7c0" class="outline-3">
|
||||
<h3 id="orgd41f7c0"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org8506808" class="outline-3">
|
||||
<h3 id="org8506808"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#orge049211">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org306f0c8">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orgba1378b">1.1. Python</a></li>
|
||||
<li><a href="#org2d54535">1.2. C</a></li>
|
||||
<li><a href="#orgf38fce0">1.3. Fortran</a></li>
|
||||
<li><a href="#orgb2692ff">1.1. Python</a></li>
|
||||
<li><a href="#org256c92a">1.2. C</a></li>
|
||||
<li><a href="#orgbb8f8d3">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f27515">2. Fortran</a>
|
||||
<li><a href="#orgfb53ef4">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf3ce6c">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgb54d51a">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgc936f8c">2.1. Checking errors</a></li>
|
||||
<li><a href="#org496947b">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge049211" class="outline-2">
|
||||
<h2 id="orge049211"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org306f0c8" class="outline-2">
|
||||
<h2 id="org306f0c8"><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-orgba1378b" class="outline-3">
|
||||
<h3 id="orgba1378b"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-orgb2692ff" class="outline-3">
|
||||
<h3 id="orgb2692ff"><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-org2d54535" class="outline-3">
|
||||
<h3 id="org2d54535"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org256c92a" class="outline-3">
|
||||
<h3 id="org256c92a"><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-orgf38fce0" class="outline-3">
|
||||
<h3 id="orgf38fce0"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgbb8f8d3" class="outline-3">
|
||||
<h3 id="orgbb8f8d3"><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-org0f27515" class="outline-2">
|
||||
<h2 id="org0f27515"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgfb53ef4" class="outline-2">
|
||||
<h2 id="orgfb53ef4"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaf3ce6c" class="outline-3">
|
||||
<h3 id="orgaf3ce6c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgc936f8c" class="outline-3">
|
||||
<h3 id="orgc936f8c"><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="org6391678"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org642083c"><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-orgb54d51a" class="outline-3">
|
||||
<h3 id="orgb54d51a"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org496947b" class="outline-3">
|
||||
<h3 id="org496947b"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org7fcebab">1. Context</a>
|
||||
<li><a href="#orgd52cf3e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org10e5758">1.1. Data structure</a></li>
|
||||
<li><a href="#org1c563e7">1.2. Access functions</a></li>
|
||||
<li><a href="#org9a129b7">1.1. Data structure</a></li>
|
||||
<li><a href="#org64d4e08">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6744d7">2. Computation</a>
|
||||
<li><a href="#orga2f0c59">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org10cb944">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgff7708f">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7e51474">2.1.1. Get</a></li>
|
||||
<li><a href="#org3754e6f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org541a910">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org8bc3dc6">2.1.4. Test</a></li>
|
||||
<li><a href="#org01e5137">2.1.1. Get</a></li>
|
||||
<li><a href="#org18dfc25">2.1.2. Provide</a></li>
|
||||
<li><a href="#org31b6c03">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orge953fe6">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8cc6d76">2.2. Potential energy</a>
|
||||
<li><a href="#org6bc859c">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd131bfd">2.2.1. Get</a></li>
|
||||
<li><a href="#org92a4426">2.2.2. Provide</a></li>
|
||||
<li><a href="#org986e3d1">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga886ffc">2.2.4. Test</a></li>
|
||||
<li><a href="#org4be1629">2.2.1. Get</a></li>
|
||||
<li><a href="#org3f7509e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org220dbb9">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org4aba9f1">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd78cfb6">2.3. Local energy</a>
|
||||
<li><a href="#org11b09d3">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb71377b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc750c0b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org50ea430">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org28edb92">2.3.4. Test</a></li>
|
||||
<li><a href="#org44dff17">2.3.1. Get</a></li>
|
||||
<li><a href="#orge22c218">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb0b7208">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgef2c9ea">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgca7396b">2.4. Drift vector</a>
|
||||
<li><a href="#org24e5301">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgab00815">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd1a80b7">2.4.2. Provide</a></li>
|
||||
<li><a href="#org1fe674f">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org576cbd8">2.4.4. Test</a></li>
|
||||
<li><a href="#orgdaca80c">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd996e29">2.4.2. Provide</a></li>
|
||||
<li><a href="#org740df00">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgbde2427">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-org7fcebab" class="outline-2">
|
||||
<h2 id="org7fcebab"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd52cf3e" class="outline-2">
|
||||
<h2 id="orgd52cf3e"><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-org10e5758" class="outline-3">
|
||||
<h3 id="org10e5758"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9a129b7" class="outline-3">
|
||||
<h3 id="org9a129b7"><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-org1c563e7" class="outline-3">
|
||||
<h3 id="org1c563e7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org64d4e08" class="outline-3">
|
||||
<h3 id="org64d4e08"><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-orgb6744d7" class="outline-2">
|
||||
<h2 id="orgb6744d7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga2f0c59" class="outline-2">
|
||||
<h2 id="orga2f0c59"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org10cb944" class="outline-3">
|
||||
<h3 id="org10cb944"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgff7708f" class="outline-3">
|
||||
<h3 id="orgff7708f"><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-org7e51474" class="outline-4">
|
||||
<h4 id="org7e51474"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org01e5137" class="outline-4">
|
||||
<h4 id="org01e5137"><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-org3754e6f" class="outline-4">
|
||||
<h4 id="org3754e6f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org18dfc25" class="outline-4">
|
||||
<h4 id="org18dfc25"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org541a910" class="outline-4">
|
||||
<h4 id="org541a910"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org31b6c03" class="outline-4">
|
||||
<h4 id="org31b6c03"><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="orgffc6159" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgceab2e1" 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-org8bc3dc6" class="outline-4">
|
||||
<h4 id="org8bc3dc6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orge953fe6" class="outline-4">
|
||||
<h4 id="orge953fe6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8cc6d76" class="outline-3">
|
||||
<h3 id="org8cc6d76"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org6bc859c" class="outline-3">
|
||||
<h3 id="org6bc859c"><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-orgd131bfd" class="outline-4">
|
||||
<h4 id="orgd131bfd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4be1629" class="outline-4">
|
||||
<h4 id="org4be1629"><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-org92a4426" class="outline-4">
|
||||
<h4 id="org92a4426"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org3f7509e" class="outline-4">
|
||||
<h4 id="org3f7509e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org986e3d1" class="outline-4">
|
||||
<h4 id="org986e3d1"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org220dbb9" class="outline-4">
|
||||
<h4 id="org220dbb9"><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="orgbd5424e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5028f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga886ffc" class="outline-4">
|
||||
<h4 id="orga886ffc"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org4aba9f1" class="outline-4">
|
||||
<h4 id="org4aba9f1"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd78cfb6" class="outline-3">
|
||||
<h3 id="orgd78cfb6"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org11b09d3" class="outline-3">
|
||||
<h3 id="org11b09d3"><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-orgb71377b" class="outline-4">
|
||||
<h4 id="orgb71377b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org44dff17" class="outline-4">
|
||||
<h4 id="org44dff17"><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-orgc750c0b" class="outline-4">
|
||||
<h4 id="orgc750c0b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orge22c218" class="outline-4">
|
||||
<h4 id="orge22c218"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50ea430" class="outline-4">
|
||||
<h4 id="org50ea430"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgb0b7208" class="outline-4">
|
||||
<h4 id="orgb0b7208"><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="org3797b60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga37f1f3" 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-org28edb92" class="outline-4">
|
||||
<h4 id="org28edb92"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgef2c9ea" class="outline-4">
|
||||
<h4 id="orgef2c9ea"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgca7396b" class="outline-3">
|
||||
<h3 id="orgca7396b"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org24e5301" class="outline-3">
|
||||
<h3 id="org24e5301"><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-orgab00815" class="outline-4">
|
||||
<h4 id="orgab00815"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdaca80c" class="outline-4">
|
||||
<h4 id="orgdaca80c"><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-orgd1a80b7" class="outline-4">
|
||||
<h4 id="orgd1a80b7"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd996e29" class="outline-4">
|
||||
<h4 id="orgd996e29"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fe674f" class="outline-4">
|
||||
<h4 id="org1fe674f"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org740df00" class="outline-4">
|
||||
<h4 id="org740df00"><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="orgdbe86eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ef2ba5" 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-org576cbd8" class="outline-4">
|
||||
<h4 id="org576cbd8"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgbde2427" class="outline-4">
|
||||
<h4 id="orgbde2427"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:46 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org40e4f71">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgac55668">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2a0e1ce">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgb259b23">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org12fcd28">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orga0ade1d">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org843f58c">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org65fc9ce">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40e4f71" class="outline-2">
|
||||
<h2 id="org40e4f71"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org12fcd28" class="outline-2">
|
||||
<h2 id="org12fcd28"><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-orgac55668" class="outline-2">
|
||||
<h2 id="orgac55668"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orga0ade1d" class="outline-2">
|
||||
<h2 id="orga0ade1d"><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-org2a0e1ce" class="outline-2">
|
||||
<h2 id="org2a0e1ce"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org843f58c" class="outline-2">
|
||||
<h2 id="org843f58c"><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-orgb259b23" class="outline-2">
|
||||
<h2 id="orgb259b23"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org65fc9ce" class="outline-2">
|
||||
<h2 id="org65fc9ce"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:46</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</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>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org7392360">1. Context</a>
|
||||
<li><a href="#org1c58f2e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3345fff">1.1. Data structure</a></li>
|
||||
<li><a href="#org72fd73c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga22ccf7">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org7281d26">1.4. Access functions</a>
|
||||
<li><a href="#orgc8cc773">1.1. Data structure</a></li>
|
||||
<li><a href="#org398f287">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org61ce6a7">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orga3c9f23">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb12d8bb">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#orgf64c190">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge15d2d1">1.5. Update</a>
|
||||
<li><a href="#orgc492de5">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org63bf295">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org6a0bd18">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga74e9f6">2. Computation</a>
|
||||
<li><a href="#org998d373">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org960ecc6">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org48035ab">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#org2c9978d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orga730e34">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org6d90813">2.2.1. Get</a></li>
|
||||
<li><a href="#org4161770">2.2.2. Provide</a></li>
|
||||
<li><a href="#org003a6ab">2.2.3. Compute</a></li>
|
||||
<li><a href="#orge79219f">2.2.4. HPC version</a>
|
||||
<li><a href="#org79fe744">2.2.1. Get</a></li>
|
||||
<li><a href="#org057f9ec">2.2.2. Provide</a></li>
|
||||
<li><a href="#org35b3d96">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgbce1a06">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orga566ad4">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org0e57555">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#orgc45fea4">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org7ed6af8">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org51e22c1">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org35b7301">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org15e4c09">2.3.1. Get</a></li>
|
||||
<li><a href="#orge615c02">2.3.2. Provide</a></li>
|
||||
<li><a href="#org1e0bce9">2.3.3. Compute</a></li>
|
||||
<li><a href="#org84c192c">2.3.1. Get</a></li>
|
||||
<li><a href="#org9444920">2.3.2. Provide</a></li>
|
||||
<li><a href="#org8f729a4">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda92ba2">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgf5621d1">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgdff1885">2.4.1. Compute</a></li>
|
||||
<li><a href="#org45c122e">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org7f57d04">2.4.1. Compute</a></li>
|
||||
<li><a href="#org4fdae2a">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6375ad1">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgee8ab06">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org6989521">2.5.1. Compute</a></li>
|
||||
<li><a href="#org0d51ef8">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orge7f6d65">2.5.1. Compute</a></li>
|
||||
<li><a href="#orga2b2e43">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e62a4d">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgabd22be">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org94d4e51">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org43f6961">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46b47a9">2.7. Test</a></li>
|
||||
<li><a href="#org2e42b8f">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7392360" class="outline-2">
|
||||
<h2 id="org7392360"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1c58f2e" class="outline-2">
|
||||
<h2 id="org1c58f2e"><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-org3345fff" class="outline-3">
|
||||
<h3 id="org3345fff"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc8cc773" class="outline-3">
|
||||
<h3 id="orgc8cc773"><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-org72fd73c" class="outline-3">
|
||||
<h3 id="org72fd73c"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org398f287" class="outline-3">
|
||||
<h3 id="org398f287"><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-orga22ccf7" class="outline-3">
|
||||
<h3 id="orga22ccf7"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org61ce6a7" class="outline-3">
|
||||
<h3 id="org61ce6a7"><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-org7281d26" class="outline-3">
|
||||
<h3 id="org7281d26"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orga3c9f23" class="outline-3">
|
||||
<h3 id="orga3c9f23"><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-orgb12d8bb" class="outline-4">
|
||||
<h4 id="orgb12d8bb"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-orgf64c190" class="outline-4">
|
||||
<h4 id="orgf64c190"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge15d2d1" class="outline-3">
|
||||
<h3 id="orge15d2d1"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgc492de5" class="outline-3">
|
||||
<h3 id="orgc492de5"><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-org63bf295" class="outline-4">
|
||||
<h4 id="org63bf295"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6a0bd18" class="outline-4">
|
||||
<h4 id="org6a0bd18"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga74e9f6" class="outline-2">
|
||||
<h2 id="orga74e9f6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org998d373" class="outline-2">
|
||||
<h2 id="org998d373"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org960ecc6" class="outline-3">
|
||||
<h3 id="org960ecc6"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-org2c9978d" class="outline-3">
|
||||
<h3 id="org2c9978d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org48035ab" class="outline-3">
|
||||
<h3 id="org48035ab"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orga730e34" class="outline-3">
|
||||
<h3 id="orga730e34"><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-org6d90813" class="outline-4">
|
||||
<h4 id="org6d90813"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org79fe744" class="outline-4">
|
||||
<h4 id="org79fe744"><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-org4161770" class="outline-4">
|
||||
<h4 id="org4161770"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org057f9ec" class="outline-4">
|
||||
<h4 id="org057f9ec"><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-org003a6ab" class="outline-4">
|
||||
<h4 id="org003a6ab"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org35b3d96" class="outline-4">
|
||||
<h4 id="org35b3d96"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org4e37519" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7e8b3e" 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-orge79219f" class="outline-4">
|
||||
<h4 id="orge79219f"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgbce1a06" class="outline-4">
|
||||
<h4 id="orgbce1a06"><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-orga566ad4" class="outline-5">
|
||||
<h5 id="orga566ad4"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-orgc45fea4" class="outline-5">
|
||||
<h5 id="orgc45fea4"><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
|
||||
@ -1073,8 +1073,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e57555" class="outline-5">
|
||||
<h5 id="org0e57555"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-org7ed6af8" class="outline-5">
|
||||
<h5 id="org7ed6af8"><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
|
||||
@ -1193,12 +1193,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51e22c1" class="outline-3">
|
||||
<h3 id="org51e22c1"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org35b7301" class="outline-3">
|
||||
<h3 id="org35b7301"><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-org15e4c09" class="outline-4">
|
||||
<h4 id="org15e4c09"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org84c192c" class="outline-4">
|
||||
<h4 id="org84c192c"><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>
|
||||
@ -1222,8 +1222,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge615c02" class="outline-4">
|
||||
<h4 id="orge615c02"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org9444920" class="outline-4">
|
||||
<h4 id="org9444920"><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>);
|
||||
@ -1307,10 +1307,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e0bce9" class="outline-4">
|
||||
<h4 id="org1e0bce9"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org8f729a4" class="outline-4">
|
||||
<h4 id="org8f729a4"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org24bfe92" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83c337e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1484,14 +1484,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda92ba2" class="outline-3">
|
||||
<h3 id="orgda92ba2"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgf5621d1" class="outline-3">
|
||||
<h3 id="orgf5621d1"><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-orgdff1885" class="outline-4">
|
||||
<h4 id="orgdff1885"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org7f57d04" class="outline-4">
|
||||
<h4 id="org7f57d04"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org907a461" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c17718" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1730,8 +1730,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45c122e" class="outline-4">
|
||||
<h4 id="org45c122e"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4fdae2a" class="outline-4">
|
||||
<h4 id="org4fdae2a"><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
|
||||
@ -1871,14 +1871,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6375ad1" class="outline-3">
|
||||
<h3 id="org6375ad1"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgee8ab06" class="outline-3">
|
||||
<h3 id="orgee8ab06"><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-org6989521" class="outline-4">
|
||||
<h4 id="org6989521"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orge7f6d65" class="outline-4">
|
||||
<h4 id="orge7f6d65"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org6304f31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe5c6c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2174,8 +2174,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d51ef8" class="outline-4">
|
||||
<h4 id="org0d51ef8"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga2b2e43" class="outline-4">
|
||||
<h4 id="orga2b2e43"><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
|
||||
@ -2376,8 +2376,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e62a4d" class="outline-3">
|
||||
<h3 id="org5e62a4d"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgabd22be" class="outline-3">
|
||||
<h3 id="orgabd22be"><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
|
||||
@ -2394,19 +2394,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94d4e51" class="outline-4">
|
||||
<h4 id="org94d4e51"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org43f6961" class="outline-4">
|
||||
<h4 id="org43f6961"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46b47a9" class="outline-3">
|
||||
<h3 id="org46b47a9"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org2e42b8f" class="outline-3">
|
||||
<h3 id="org2e42b8f"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:46 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#orgb9e8f26">1. Context</a>
|
||||
<li><a href="#orgc40fced">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org89952fd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdd28b52">1.2. Access functions</a></li>
|
||||
<li><a href="#org99f3b04">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbb51d69">1.4. Test</a></li>
|
||||
<li><a href="#org2269b0b">1.1. Data structure</a></li>
|
||||
<li><a href="#org08be22e">1.2. Access functions</a></li>
|
||||
<li><a href="#org5455214">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf326a42">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ab7ae6">2. Computation</a>
|
||||
<li><a href="#org6b3fc34">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc495c02">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgf586017">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0cdfc09">2.1.1. Get</a></li>
|
||||
<li><a href="#org225a5d9">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5805880">2.1.3. Test</a></li>
|
||||
<li><a href="#org471cca4">2.1.1. Get</a></li>
|
||||
<li><a href="#org81c855c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5166480">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a818e7">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgaada79f">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgd7d47c2">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbb7ec6e">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4086fa1">2.2.3. Test</a></li>
|
||||
<li><a href="#org9b12b1a">2.2.1. Get</a></li>
|
||||
<li><a href="#org8621510">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgbb15d67">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-orgb9e8f26" class="outline-2">
|
||||
<h2 id="orgb9e8f26"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc40fced" class="outline-2">
|
||||
<h2 id="orgc40fced"><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-org89952fd" class="outline-3">
|
||||
<h3 id="org89952fd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2269b0b" class="outline-3">
|
||||
<h3 id="org2269b0b"><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-orgdd28b52" class="outline-3">
|
||||
<h3 id="orgdd28b52"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org08be22e" class="outline-3">
|
||||
<h3 id="org08be22e"><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-org99f3b04" class="outline-3">
|
||||
<h3 id="org99f3b04"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5455214" class="outline-3">
|
||||
<h3 id="org5455214"><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-orgbb51d69" class="outline-3">
|
||||
<h3 id="orgbb51d69"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf326a42" class="outline-3">
|
||||
<h3 id="orgf326a42"><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-org6ab7ae6" class="outline-2">
|
||||
<h2 id="org6ab7ae6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6b3fc34" class="outline-2">
|
||||
<h2 id="org6b3fc34"><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-orgc495c02" class="outline-3">
|
||||
<h3 id="orgc495c02"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgf586017" class="outline-3">
|
||||
<h3 id="orgf586017"><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-org0cdfc09" class="outline-4">
|
||||
<h4 id="org0cdfc09"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org471cca4" class="outline-4">
|
||||
<h4 id="org471cca4"><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-org225a5d9" class="outline-4">
|
||||
<h4 id="org225a5d9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org81c855c" class="outline-4">
|
||||
<h4 id="org81c855c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf1e5c3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd52ebec" 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-org5805880" class="outline-4">
|
||||
<h4 id="org5805880"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org5166480" class="outline-4">
|
||||
<h4 id="org5166480"><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-org3a818e7" class="outline-3">
|
||||
<h3 id="org3a818e7"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgaada79f" class="outline-3">
|
||||
<h3 id="orgaada79f"><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-orgd7d47c2" class="outline-4">
|
||||
<h4 id="orgd7d47c2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9b12b1a" class="outline-4">
|
||||
<h4 id="org9b12b1a"><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-orgbb7ec6e" class="outline-4">
|
||||
<h4 id="orgbb7ec6e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org8621510" class="outline-4">
|
||||
<h4 id="org8621510"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org72ad7db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a69972" 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-org4086fa1" class="outline-4">
|
||||
<h4 id="org4086fa1"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgbb15d67" class="outline-4">
|
||||
<h4 id="orgbb15d67"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:46</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org485dfaa">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb74afe1">2. Precision</a></li>
|
||||
<li><a href="#orgef0d949">3. Range</a></li>
|
||||
<li><a href="#orgae48cfd">4. Helper functions</a>
|
||||
<li><a href="#orgdc5ea1b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org7a585a8">2. Precision</a></li>
|
||||
<li><a href="#orgf4b6be9">3. Range</a></li>
|
||||
<li><a href="#org14bfd01">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6ac365">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgc98c4b6">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org3a6e5ca">4.1. Epsilon</a></li>
|
||||
<li><a href="#org7590c04">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org603de46">5. Approximate functions</a>
|
||||
<li><a href="#orge064886">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#org07c2809">5.1. Exponential</a></li>
|
||||
<li><a href="#orge71280e">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-org485dfaa" class="outline-2">
|
||||
<h2 id="org485dfaa"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgdc5ea1b" class="outline-2">
|
||||
<h2 id="orgdc5ea1b"><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="orgda007db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3f9fc8c" 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-orgb74afe1" class="outline-2">
|
||||
<h2 id="orgb74afe1"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org7a585a8" class="outline-2">
|
||||
<h2 id="org7a585a8"><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-orgef0d949" class="outline-2">
|
||||
<h2 id="orgef0d949"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgf4b6be9" class="outline-2">
|
||||
<h2 id="orgf4b6be9"><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-orgae48cfd" class="outline-2">
|
||||
<h2 id="orgae48cfd"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org14bfd01" class="outline-2">
|
||||
<h2 id="org14bfd01"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc6ac365" class="outline-3">
|
||||
<h3 id="orgc6ac365"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org3a6e5ca" class="outline-3">
|
||||
<h3 id="org3a6e5ca"><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-orgc98c4b6" class="outline-3">
|
||||
<h3 id="orgc98c4b6"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org7590c04" class="outline-3">
|
||||
<h3 id="org7590c04"><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-org603de46" class="outline-2">
|
||||
<h2 id="org603de46"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-orge064886" class="outline-2">
|
||||
<h2 id="orge064886"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org07c2809" class="outline-3">
|
||||
<h3 id="org07c2809"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-orge71280e" class="outline-3">
|
||||
<h3 id="orge71280e"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:46 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org731c640">1. Context</a>
|
||||
<li><a href="#org4f72ecd">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa7cc03">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaac8dfc">1.2. Access functions</a>
|
||||
<li><a href="#org364c50f">1.1. Data structure</a></li>
|
||||
<li><a href="#org9c76fc3">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb45096">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org18dafc6">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgc808d67">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orga675558">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41c2ecf">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4dccb73">1.4. Test</a></li>
|
||||
<li><a href="#org936b2eb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbf382b9">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org731c640" class="outline-2">
|
||||
<h2 id="org731c640"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4f72ecd" class="outline-2">
|
||||
<h2 id="org4f72ecd"><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-orgfa7cc03" class="outline-3">
|
||||
<h3 id="orgfa7cc03"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org364c50f" class="outline-3">
|
||||
<h3 id="org364c50f"><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-orgaac8dfc" class="outline-3">
|
||||
<h3 id="orgaac8dfc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org9c76fc3" class="outline-3">
|
||||
<h3 id="org9c76fc3"><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-orgfb45096" class="outline-4">
|
||||
<h4 id="orgfb45096"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgc808d67" class="outline-4">
|
||||
<h4 id="orgc808d67"><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-org18dafc6" class="outline-4">
|
||||
<h4 id="org18dafc6"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orga675558" class="outline-4">
|
||||
<h4 id="orga675558"><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-org41c2ecf" class="outline-3">
|
||||
<h3 id="org41c2ecf"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org936b2eb" class="outline-3">
|
||||
<h3 id="org936b2eb"><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-org4dccb73" class="outline-3">
|
||||
<h3 id="org4dccb73"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgbf382b9" class="outline-3">
|
||||
<h3 id="orgbf382b9"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:46</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org9fd7a44">1. Headers</a></li>
|
||||
<li><a href="#orgf2d2199">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org68b38c4">1. Headers</a></li>
|
||||
<li><a href="#orgd1b177d">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf7c9a4">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#org0cf1ce9">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge1ca380">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org134aa16">2.1.2. API</a></li>
|
||||
<li><a href="#org8cb9376">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgeb2077b">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf05e096">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org298b956">2.1.2. API</a></li>
|
||||
<li><a href="#org0b1cd61">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org7fa3f0b">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org4bde4b6">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org258b2d4">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc11840b">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org42e3cfb">2.1.6. C sources</a></li>
|
||||
<li><a href="#org7564af0">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org7765dc8">2.1.8. Performance</a></li>
|
||||
<li><a href="#orgb4dfea9">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgbf604c7">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga813f10">2.1.6. C sources</a></li>
|
||||
<li><a href="#org1fb5045">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org342f76d">2.1.8. Performance</a></li>
|
||||
<li><a href="#org1671cb4">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d3966d">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org9553bb7">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc97dd5">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgdeb8cc6">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0c74031">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org60e3f6c">3.1.2. API</a></li>
|
||||
<li><a href="#org814abfd">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org137b1d1">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org685bcd1">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc994882">3.1.2. API</a></li>
|
||||
<li><a href="#org60acad2">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org54c8c65">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8d1034a">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org37d889d">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge3c0346">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9a7f723">3.1.6. C sources</a></li>
|
||||
<li><a href="#org4098d7f">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc3db013">3.1.8. Performance</a></li>
|
||||
<li><a href="#org28ebd84">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd6b6ef7">3.1.6. C sources</a></li>
|
||||
<li><a href="#org0ac38b2">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgaea8924">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1a17927">4. Woodbury 2x2</a>
|
||||
<li><a href="#org6fe40bd">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org5e4a263">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org3dc51a1">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6c9a54b">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd05ec05">4.1.2. API</a></li>
|
||||
<li><a href="#orgc54f5b0">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org0fe9e12">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org1d010c1">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org446f828">4.1.2. API</a></li>
|
||||
<li><a href="#org82edf0c">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org5a55241">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org4df6ac6">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org9ec48de">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org145bf2f">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgc6b35eb">4.1.6. C sources</a></li>
|
||||
<li><a href="#org1ff3ce6">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org25a984b">4.1.8. Performance</a></li>
|
||||
<li><a href="#org52a0a92">4.1.9. Tests</a></li>
|
||||
<li><a href="#org52ca6d9">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8edd0f3">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgba3b3f6">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org5e1547d">4.1.8. Performance</a></li>
|
||||
<li><a href="#org0e1f583">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4952b81">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgcb000ba">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgc3ead55">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org7b271ab">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9927528">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgac1cde6">5.1.2. API</a></li>
|
||||
<li><a href="#org1414e35">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org9457b40">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org4572d11">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org2d19cd7">5.1.2. API</a></li>
|
||||
<li><a href="#org7908b62">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org54f1653">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org53c1aa5">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org6590488">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org01a90df">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd9a48e2">5.1.6. C sources</a></li>
|
||||
<li><a href="#org5f5d8a3">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org440c73c">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgd3b14f8">5.1.9. Tests</a></li>
|
||||
<li><a href="#org2e0b8e6">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org2092c34">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgd3e7d47">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3f6b07c">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgebe1236">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81b5bc3">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org1e3c463">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org757ebdc">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org83ca9b3">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf01b958">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org9a4422a">6.1.2. API</a></li>
|
||||
<li><a href="#org39c8045">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgae3e9bf">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org96b2a73">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org261b9e7">6.1.2. API</a></li>
|
||||
<li><a href="#org07335d5">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orge8b78d3">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org1f66c2c">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgc6ec105">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54a2af9">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org74faa5f">6.1.6. C source</a></li>
|
||||
<li><a href="#orgc3a6310">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgee33041">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org74d19b7">6.1.9. Test</a></li>
|
||||
<li><a href="#orgd1dbdae">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgbba62b6">6.1.6. C source</a></li>
|
||||
<li><a href="#orgdc96efe">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org01f9807">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org5bff8c0">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83ffd57">7. End of files</a></li>
|
||||
<li><a href="#org29e2a29">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fd7a44" class="outline-2">
|
||||
<h2 id="org9fd7a44"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org68b38c4" class="outline-2">
|
||||
<h2 id="org68b38c4"><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-orgf2d2199" class="outline-2">
|
||||
<h2 id="orgf2d2199"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd1b177d" class="outline-2">
|
||||
<h2 id="orgd1b177d"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdf7c9a4" class="outline-3">
|
||||
<h3 id="orgdf7c9a4"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-org0cf1ce9" class="outline-3">
|
||||
<h3 id="org0cf1ce9"><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-orge1ca380" class="outline-4">
|
||||
<h4 id="orge1ca380"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf05e096" class="outline-4">
|
||||
<h4 id="orgf05e096"><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-org134aa16" class="outline-4">
|
||||
<h4 id="org134aa16"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org298b956" class="outline-4">
|
||||
<h4 id="org298b956"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org90a51d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc19034" 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-org8cb9376" class="outline-4">
|
||||
<h4 id="org8cb9376"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org0b1cd61" class="outline-4">
|
||||
<h4 id="org0b1cd61"><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-orgeb2077b" class="outline-4">
|
||||
<h4 id="orgeb2077b"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org7fa3f0b" class="outline-4">
|
||||
<h4 id="org7fa3f0b"><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-org4bde4b6" class="outline-5">
|
||||
<h5 id="org4bde4b6"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org258b2d4" class="outline-5">
|
||||
<h5 id="org258b2d4"><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-orgc11840b" class="outline-4">
|
||||
<h4 id="orgc11840b"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgbf604c7" class="outline-4">
|
||||
<h4 id="orgbf604c7"><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-org42e3cfb" class="outline-4">
|
||||
<h4 id="org42e3cfb"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orga813f10" class="outline-4">
|
||||
<h4 id="orga813f10"><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="org3c5cebb"><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="org5dd6fbb"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org09a8ad7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org86cffa4"><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="org6ced04e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgeb18396"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7564af0" class="outline-4">
|
||||
<h4 id="org7564af0"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1fb5045" class="outline-4">
|
||||
<h4 id="org1fb5045"><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-org7765dc8" class="outline-4">
|
||||
<h4 id="org7765dc8"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org342f76d" class="outline-4">
|
||||
<h4 id="org342f76d"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb4dfea9" class="outline-4">
|
||||
<h4 id="orgb4dfea9"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org1671cb4" class="outline-4">
|
||||
<h4 id="org1671cb4"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5d3966d" class="outline-2">
|
||||
<h2 id="org5d3966d"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org9553bb7" class="outline-2">
|
||||
<h2 id="org9553bb7"><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-orgcc97dd5" class="outline-3">
|
||||
<h3 id="orgcc97dd5"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgdeb8cc6" class="outline-3">
|
||||
<h3 id="orgdeb8cc6"><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-org0c74031" class="outline-4">
|
||||
<h4 id="org0c74031"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org685bcd1" class="outline-4">
|
||||
<h4 id="org685bcd1"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60e3f6c" class="outline-4">
|
||||
<h4 id="org60e3f6c"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc994882" class="outline-4">
|
||||
<h4 id="orgc994882"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="org1e6259d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd214113" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org814abfd" class="outline-4">
|
||||
<h4 id="org814abfd"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org60acad2" class="outline-4">
|
||||
<h4 id="org60acad2"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org137b1d1" class="outline-4">
|
||||
<h4 id="org137b1d1"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org54c8c65" class="outline-4">
|
||||
<h4 id="org54c8c65"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d1034a" class="outline-5">
|
||||
<h5 id="org8d1034a"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org37d889d" class="outline-5">
|
||||
<h5 id="org37d889d"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3c0346" class="outline-4">
|
||||
<h4 id="orge3c0346"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org28ebd84" class="outline-4">
|
||||
<h4 id="org28ebd84"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a7f723" class="outline-4">
|
||||
<h4 id="org9a7f723"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd6b6ef7" class="outline-4">
|
||||
<h4 id="orgd6b6ef7"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org1bb6b89"><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="org4ea28b9"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org5cb015c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgac0033e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org867affd"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org7c38bea"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4098d7f" class="outline-4">
|
||||
<h4 id="org4098d7f"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org0ac38b2" class="outline-4">
|
||||
<h4 id="org0ac38b2"><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-orgc3db013" class="outline-4">
|
||||
<h4 id="orgc3db013"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgaea8924" class="outline-4">
|
||||
<h4 id="orgaea8924"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1a17927" class="outline-2">
|
||||
<h2 id="org1a17927"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org6fe40bd" class="outline-2">
|
||||
<h2 id="org6fe40bd"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org5e4a263" class="outline-3">
|
||||
<h3 id="org5e4a263"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org3dc51a1" class="outline-3">
|
||||
<h3 id="org3dc51a1"><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-org6c9a54b" class="outline-4">
|
||||
<h4 id="org6c9a54b"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org1d010c1" class="outline-4">
|
||||
<h4 id="org1d010c1"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd05ec05" class="outline-4">
|
||||
<h4 id="orgd05ec05"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org446f828" class="outline-4">
|
||||
<h4 id="org446f828"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org43cd8af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ed5aab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc54f5b0" class="outline-4">
|
||||
<h4 id="orgc54f5b0"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org82edf0c" class="outline-4">
|
||||
<h4 id="org82edf0c"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fe9e12" class="outline-4">
|
||||
<h4 id="org0fe9e12"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org5a55241" class="outline-4">
|
||||
<h4 id="org5a55241"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4df6ac6" class="outline-5">
|
||||
<h5 id="org4df6ac6"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org9ec48de" class="outline-5">
|
||||
<h5 id="org9ec48de"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org145bf2f" class="outline-4">
|
||||
<h4 id="org145bf2f"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org52ca6d9" class="outline-4">
|
||||
<h4 id="org52ca6d9"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b35eb" class="outline-4">
|
||||
<h4 id="orgc6b35eb"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org8edd0f3" class="outline-4">
|
||||
<h4 id="org8edd0f3"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgbca97b4"><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="org6e0cd42"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ff3ce6" class="outline-4">
|
||||
<h4 id="org1ff3ce6"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgba3b3f6" class="outline-4">
|
||||
<h4 id="orgba3b3f6"><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-org25a984b" class="outline-4">
|
||||
<h4 id="org25a984b"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org5e1547d" class="outline-4">
|
||||
<h4 id="org5e1547d"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52a0a92" class="outline-4">
|
||||
<h4 id="org52a0a92"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org0e1f583" class="outline-4">
|
||||
<h4 id="org0e1f583"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4952b81" class="outline-2">
|
||||
<h2 id="org4952b81"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgcb000ba" class="outline-2">
|
||||
<h2 id="orgcb000ba"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgc3ead55" class="outline-3">
|
||||
<h3 id="orgc3ead55"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org7b271ab" class="outline-3">
|
||||
<h3 id="org7b271ab"><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-org9927528" class="outline-4">
|
||||
<h4 id="org9927528"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org4572d11" class="outline-4">
|
||||
<h4 id="org4572d11"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac1cde6" class="outline-4">
|
||||
<h4 id="orgac1cde6"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org2d19cd7" class="outline-4">
|
||||
<h4 id="org2d19cd7"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org3a16c6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19a22c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1414e35" class="outline-4">
|
||||
<h4 id="org1414e35"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org7908b62" class="outline-4">
|
||||
<h4 id="org7908b62"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9457b40" class="outline-4">
|
||||
<h4 id="org9457b40"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org54f1653" class="outline-4">
|
||||
<h4 id="org54f1653"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53c1aa5" class="outline-5">
|
||||
<h5 id="org53c1aa5"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org6590488" class="outline-5">
|
||||
<h5 id="org6590488"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01a90df" class="outline-4">
|
||||
<h4 id="org01a90df"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org2e0b8e6" class="outline-4">
|
||||
<h4 id="org2e0b8e6"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9a48e2" class="outline-4">
|
||||
<h4 id="orgd9a48e2"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org2092c34" class="outline-4">
|
||||
<h4 id="org2092c34"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgd8ab9b1"><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="org11b19c1"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f5d8a3" class="outline-4">
|
||||
<h4 id="org5f5d8a3"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgd3e7d47" class="outline-4">
|
||||
<h4 id="orgd3e7d47"><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-org440c73c" class="outline-4">
|
||||
<h4 id="org440c73c"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3f6b07c" class="outline-4">
|
||||
<h4 id="org3f6b07c"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3b14f8" class="outline-4">
|
||||
<h4 id="orgd3b14f8"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgebe1236" class="outline-4">
|
||||
<h4 id="orgebe1236"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org81b5bc3" class="outline-2">
|
||||
<h2 id="org81b5bc3"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org1e3c463" class="outline-2">
|
||||
<h2 id="org1e3c463"><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-org757ebdc" class="outline-3">
|
||||
<h3 id="org757ebdc"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org83ca9b3" class="outline-3">
|
||||
<h3 id="org83ca9b3"><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-orgf01b958" class="outline-4">
|
||||
<h4 id="orgf01b958"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org96b2a73" class="outline-4">
|
||||
<h4 id="org96b2a73"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a4422a" class="outline-4">
|
||||
<h4 id="org9a4422a"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org261b9e7" class="outline-4">
|
||||
<h4 id="org261b9e7"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org19c6ca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e45229" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39c8045" class="outline-4">
|
||||
<h4 id="org39c8045"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org07335d5" class="outline-4">
|
||||
<h4 id="org07335d5"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae3e9bf" class="outline-4">
|
||||
<h4 id="orgae3e9bf"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge8b78d3" class="outline-4">
|
||||
<h4 id="orge8b78d3"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f66c2c" class="outline-5">
|
||||
<h5 id="org1f66c2c"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc6ec105" class="outline-5">
|
||||
<h5 id="orgc6ec105"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54a2af9" class="outline-4">
|
||||
<h4 id="org54a2af9"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd1dbdae" class="outline-4">
|
||||
<h4 id="orgd1dbdae"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74faa5f" class="outline-4">
|
||||
<h4 id="org74faa5f"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgbba62b6" class="outline-4">
|
||||
<h4 id="orgbba62b6"><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="org7ab2e97"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org8c900c7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3a6310" class="outline-4">
|
||||
<h4 id="orgc3a6310"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdc96efe" class="outline-4">
|
||||
<h4 id="orgdc96efe"><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-orgee33041" class="outline-4">
|
||||
<h4 id="orgee33041"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org01f9807" class="outline-4">
|
||||
<h4 id="org01f9807"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74d19b7" class="outline-4">
|
||||
<h4 id="org74d19b7"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org5bff8c0" class="outline-4">
|
||||
<h4 id="org5bff8c0"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org83ffd57" class="outline-2">
|
||||
<h2 id="org83ffd57"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org29e2a29" class="outline-2">
|
||||
<h2 id="org29e2a29"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org68b9849">1. CHBrClF</a>
|
||||
<li><a href="#orgb881e45">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org648794a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge3e5a7e">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgfeb0603">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9c360f7">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0d7232b">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgcc87322">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org34ce0f7">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org33296db">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86ddf8e">2. N2</a>
|
||||
<li><a href="#org7068deb">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org874fe95">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge435a7a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgd2d097f">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org556825e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org9424e17">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgcab1f1a">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68b9849" class="outline-2">
|
||||
<h2 id="org68b9849"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgb881e45" class="outline-2">
|
||||
<h2 id="orgb881e45"><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-org648794a" class="outline-3">
|
||||
<h3 id="org648794a"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0d7232b" class="outline-3">
|
||||
<h3 id="org0d7232b"><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-orge3e5a7e" class="outline-3">
|
||||
<h3 id="orge3e5a7e"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgcc87322" class="outline-3">
|
||||
<h3 id="orgcc87322"><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-orgfeb0603" class="outline-3">
|
||||
<h3 id="orgfeb0603"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org34ce0f7" class="outline-3">
|
||||
<h3 id="org34ce0f7"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60226,8 +60226,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c360f7" class="outline-3">
|
||||
<h3 id="org9c360f7"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org33296db" class="outline-3">
|
||||
<h3 id="org33296db"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60386,8 +60386,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org86ddf8e" class="outline-2">
|
||||
<h2 id="org86ddf8e"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org7068deb" class="outline-2">
|
||||
<h2 id="org7068deb"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60428,8 +60428,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org874fe95" class="outline-3">
|
||||
<h3 id="org874fe95"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org556825e" class="outline-3">
|
||||
<h3 id="org556825e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60456,8 +60456,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge435a7a" class="outline-3">
|
||||
<h3 id="orge435a7a"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9424e17" class="outline-3">
|
||||
<h3 id="org9424e17"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60486,8 +60486,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2d097f" class="outline-3">
|
||||
<h3 id="orgd2d097f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgcab1f1a" class="outline-3">
|
||||
<h3 id="orgcab1f1a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:46 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#org78086c3">1. Local functions</a>
|
||||
<li><a href="#org9a1b4f8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge435580">1.1. Open file</a></li>
|
||||
<li><a href="#orgcdc2459">1.2. Electron</a></li>
|
||||
<li><a href="#org5979588">1.3. Nucleus</a>
|
||||
<li><a href="#org6299967">1.1. Open file</a></li>
|
||||
<li><a href="#orgd7506be">1.2. Electron</a></li>
|
||||
<li><a href="#orgcf5680c">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgab9fcea">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orge0df201">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgcbcd790">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orga6db6e7">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org06613c0">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org43cb1aa">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d002c3">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org03bb362">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org6c5d4da">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org6fdccbb">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org260e680">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgcb51170">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org2efe7b7">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org498051a">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org75472a2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org5f05b1f">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgbf907af">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5ab579f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgf29dc23">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orga57ddf2">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org3e3b657">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org12f8634">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#orge9c470a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org5d78ffe">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgbc3682e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9ef9366">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org94a0c76">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org4482e74">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org075d2b2">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org3b29267">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org46c9e68">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org71a3d0f">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org7104ea3">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org84535ad">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org74b572a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org817dbd6">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org746e1e3">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge4272c4">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orge419544">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org7214a04">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org4499c76">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf8b72e6">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c2f4aa">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org2d61a1b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc299c02">2. Read everything</a></li>
|
||||
<li><a href="#org2d1b522">3. Test</a>
|
||||
<li><a href="#orgc5c252f">2. Read everything</a></li>
|
||||
<li><a href="#orgd141355">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org986e44a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org56083a7">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5141331">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgeea4e97">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org6839ea7">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgbb485e2">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org30b4266">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge2e5c40">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-org78086c3" class="outline-2">
|
||||
<h2 id="org78086c3"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org9a1b4f8" class="outline-2">
|
||||
<h2 id="org9a1b4f8"><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-orge435580" class="outline-3">
|
||||
<h3 id="orge435580"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org6299967" class="outline-3">
|
||||
<h3 id="org6299967"><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-orgcdc2459" class="outline-3">
|
||||
<h3 id="orgcdc2459"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgd7506be" class="outline-3">
|
||||
<h3 id="orgd7506be"><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-org5979588" class="outline-3">
|
||||
<h3 id="org5979588"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgcf5680c" class="outline-3">
|
||||
<h3 id="orgcf5680c"><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-orgab9fcea" class="outline-4">
|
||||
<h4 id="orgab9fcea"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orga6db6e7" class="outline-4">
|
||||
<h4 id="orga6db6e7"><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-orge0df201" class="outline-4">
|
||||
<h4 id="orge0df201"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org06613c0" class="outline-4">
|
||||
<h4 id="org06613c0"><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-orgcbcd790" class="outline-4">
|
||||
<h4 id="orgcbcd790"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org43cb1aa" class="outline-4">
|
||||
<h4 id="org43cb1aa"><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-org3d002c3" class="outline-3">
|
||||
<h3 id="org3d002c3"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org03bb362" class="outline-3">
|
||||
<h3 id="org03bb362"><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-org6c5d4da" class="outline-4">
|
||||
<h4 id="org6c5d4da"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orge9c470a" class="outline-4">
|
||||
<h4 id="orge9c470a"><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-org6fdccbb" class="outline-4">
|
||||
<h4 id="org6fdccbb"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org5d78ffe" class="outline-4">
|
||||
<h4 id="org5d78ffe"><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-org260e680" class="outline-4">
|
||||
<h4 id="org260e680"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgbc3682e" class="outline-4">
|
||||
<h4 id="orgbc3682e"><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-orgcb51170" class="outline-4">
|
||||
<h4 id="orgcb51170"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org9ef9366" class="outline-4">
|
||||
<h4 id="org9ef9366"><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-org2efe7b7" class="outline-4">
|
||||
<h4 id="org2efe7b7"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org94a0c76" class="outline-4">
|
||||
<h4 id="org94a0c76"><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-org498051a" class="outline-4">
|
||||
<h4 id="org498051a"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org4482e74" class="outline-4">
|
||||
<h4 id="org4482e74"><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-org75472a2" class="outline-4">
|
||||
<h4 id="org75472a2"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org075d2b2" class="outline-4">
|
||||
<h4 id="org075d2b2"><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-org5f05b1f" class="outline-4">
|
||||
<h4 id="org5f05b1f"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org3b29267" class="outline-4">
|
||||
<h4 id="org3b29267"><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-orgbf907af" class="outline-4">
|
||||
<h4 id="orgbf907af"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org46c9e68" class="outline-4">
|
||||
<h4 id="org46c9e68"><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-org5ab579f" class="outline-4">
|
||||
<h4 id="org5ab579f"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org71a3d0f" class="outline-4">
|
||||
<h4 id="org71a3d0f"><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-orgf29dc23" class="outline-4">
|
||||
<h4 id="orgf29dc23"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org7104ea3" class="outline-4">
|
||||
<h4 id="org7104ea3"><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-orga57ddf2" class="outline-4">
|
||||
<h4 id="orga57ddf2"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org84535ad" class="outline-4">
|
||||
<h4 id="org84535ad"><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-org3e3b657" class="outline-4">
|
||||
<h4 id="org3e3b657"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org74b572a" class="outline-4">
|
||||
<h4 id="org74b572a"><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-org12f8634" class="outline-4">
|
||||
<h4 id="org12f8634"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org817dbd6" class="outline-4">
|
||||
<h4 id="org817dbd6"><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-org746e1e3" class="outline-3">
|
||||
<h3 id="org746e1e3"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge4272c4" class="outline-3">
|
||||
<h3 id="orge4272c4"><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-orge419544" class="outline-4">
|
||||
<h4 id="orge419544"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org4499c76" class="outline-4">
|
||||
<h4 id="org4499c76"><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-org7214a04" class="outline-4">
|
||||
<h4 id="org7214a04"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgf8b72e6" class="outline-4">
|
||||
<h4 id="orgf8b72e6"><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-org7c2f4aa" class="outline-3">
|
||||
<h3 id="org7c2f4aa"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org2d61a1b" class="outline-3">
|
||||
<h3 id="org2d61a1b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc299c02" class="outline-2">
|
||||
<h2 id="orgc299c02"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgc5c252f" class="outline-2">
|
||||
<h2 id="orgc5c252f"><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-org2d1b522" class="outline-2">
|
||||
<h2 id="org2d1b522"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgd141355" class="outline-2">
|
||||
<h2 id="orgd141355"><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-org986e44a" class="outline-4">
|
||||
<h4 id="org986e44a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org6839ea7" class="outline-4">
|
||||
<h4 id="org6839ea7"><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-org56083a7" class="outline-4">
|
||||
<h4 id="org56083a7"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgbb485e2" class="outline-4">
|
||||
<h4 id="orgbb485e2"><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-org5141331" class="outline-4">
|
||||
<h4 id="org5141331"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org30b4266" class="outline-4">
|
||||
<h4 id="org30b4266"><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-orgeea4e97" class="outline-4">
|
||||
<h4 id="orgeea4e97"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orge2e5c40" class="outline-4">
|
||||
<h4 id="orge2e5c40"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:46</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-01-30 Tue 22:47 -->
|
||||
<!-- 2024-02-06 Tue 21:28 -->
|
||||
<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="#orgfd86f98">1. Verificarlo probes</a>
|
||||
<li><a href="#org6ba18ca">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org94973fe">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3dd2e14">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgcc3f63f">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org33d1581">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgcf2d01e">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgba98e01">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf92ae8a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org3eb64c4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org5f848cb">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org7e3a2a1">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="#orgfca49cb">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org646a463">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd86f98" class="outline-2">
|
||||
<h2 id="orgfd86f98"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org6ba18ca" class="outline-2">
|
||||
<h2 id="org6ba18ca"><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-org94973fe" class="outline-3">
|
||||
<h3 id="org94973fe"><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-orgba98e01" class="outline-3">
|
||||
<h3 id="orgba98e01"><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-org3dd2e14" class="outline-3">
|
||||
<h3 id="org3dd2e14"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf92ae8a" class="outline-3">
|
||||
<h3 id="orgf92ae8a"><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-orgcc3f63f" class="outline-3">
|
||||
<h3 id="orgcc3f63f"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org3eb64c4" class="outline-3">
|
||||
<h3 id="org3eb64c4"><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-org33d1581" class="outline-3">
|
||||
<h3 id="org33d1581"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org5f848cb" class="outline-3">
|
||||
<h3 id="org5f848cb"><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-orgcf2d01e" class="outline-3">
|
||||
<h3 id="orgcf2d01e"><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-org7e3a2a1" class="outline-3">
|
||||
<h3 id="org7e3a2a1"><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-orgfca49cb" class="outline-2">
|
||||
<h2 id="orgfca49cb"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org646a463" class="outline-2">
|
||||
<h2 id="org646a463"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-01-30 Tue 22:47</p>
|
||||
<p class="date">Created: 2024-02-06 Tue 21:28</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