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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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<!-- 2023-09-12 Tue 09:29 -->
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<!-- 2023-09-12 Tue 14:42 -->
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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: 2023-09-12 Tue 09:29</p>
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||||
<p class="date">Created: 2023-09-12 Tue 14:42</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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||||
</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-12 Tue 09:29 -->
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<!-- 2023-09-12 Tue 14:42 -->
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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="#orgc4b0575">1. Installing QMCkl</a>
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||||
<li><a href="#orgb7719a7">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org33c7e9b">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org508094a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5eafa51">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org5f6371b">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="#orga0decdd">2. Using QMCkl</a></li>
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<li><a href="#orgaef0103">3. Developing in QMCkl</a>
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||||
<li><a href="#org70a2392">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgd9ddfa8">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org410b289">3.1. Literate programming</a></li>
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||||
<li><a href="#org0d4f0f6">3.2. Source code editing</a></li>
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||||
<li><a href="#org80ea6f1">3.3. Choice of the programming language</a></li>
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<li><a href="#org3bbe681">3.4. Coding rules</a></li>
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<li><a href="#org23a0872">3.5. Design of the library</a></li>
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<li><a href="#org7d6370e">3.6. Naming conventions</a></li>
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<li><a href="#org768e0c7">3.7. Application programming interface</a></li>
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<li><a href="#org27adfe1">3.8. Global state</a></li>
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<li><a href="#orgf765239">3.9. Headers</a></li>
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<li><a href="#org4ff1b01">3.10. Low-level functions</a></li>
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||||
<li><a href="#org182c7a6">3.11. High-level functions</a></li>
|
||||
<li><a href="#org2fc2bb7">3.12. Numerical precision</a></li>
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||||
<li><a href="#orgeaddab3">3.13. Algorithms</a></li>
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||||
<li><a href="#orgcfbe41c">3.1. Literate programming</a></li>
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||||
<li><a href="#orgb803002">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgffb1815">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org6eecb00">3.4. Coding rules</a></li>
|
||||
<li><a href="#org2fd732e">3.5. Design of the library</a></li>
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||||
<li><a href="#org0f7b46a">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orga1e1d68">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org3638335">3.8. Global state</a></li>
|
||||
<li><a href="#org035a106">3.9. Headers</a></li>
|
||||
<li><a href="#orgfdb8df4">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgfb9528b">3.11. High-level functions</a></li>
|
||||
<li><a href="#orga8cedeb">3.12. Numerical precision</a></li>
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||||
<li><a href="#org3bedf96">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-orgc4b0575" class="outline-2">
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||||
<h2 id="orgc4b0575"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-orgb7719a7" class="outline-2">
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||||
<h2 id="orgb7719a7"><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-org33c7e9b" class="outline-3">
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<h3 id="org33c7e9b"><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-org5eafa51" class="outline-3">
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||||
<h3 id="org5eafa51"><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-org508094a" class="outline-3">
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<h3 id="org508094a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-org5f6371b" class="outline-3">
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<h3 id="org5f6371b"><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-orga0decdd" class="outline-2">
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<h2 id="orga0decdd"><span class="section-number-2">2</span> Using QMCkl</h2>
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<div id="outline-container-org70a2392" class="outline-2">
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<h2 id="org70a2392"><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-orgaef0103" class="outline-2">
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<h2 id="orgaef0103"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgd9ddfa8" class="outline-2">
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||||
<h2 id="orgd9ddfa8"><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-org410b289" class="outline-3">
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<h3 id="org410b289"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-orgcfbe41c" class="outline-3">
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<h3 id="orgcfbe41c"><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-org0d4f0f6" class="outline-3">
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<h3 id="org0d4f0f6"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgb803002" class="outline-3">
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||||
<h3 id="orgb803002"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-3-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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||||
@ -539,8 +539,8 @@ org-mode.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org80ea6f1" class="outline-3">
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<h3 id="org80ea6f1"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgffb1815" class="outline-3">
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<h3 id="orgffb1815"><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-org3bbe681" class="outline-3">
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||||
<h3 id="org3bbe681"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org6eecb00" class="outline-3">
|
||||
<h3 id="org6eecb00"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org23a0872" class="outline-3">
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||||
<h3 id="org23a0872"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org2fd732e" class="outline-3">
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||||
<h3 id="org2fd732e"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
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||||
<p>
|
||||
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-org7d6370e" class="outline-3">
|
||||
<h3 id="org7d6370e"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org0f7b46a" class="outline-3">
|
||||
<h3 id="org0f7b46a"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org768e0c7" class="outline-3">
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||||
<h3 id="org768e0c7"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orga1e1d68" class="outline-3">
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||||
<h3 id="orga1e1d68"><span class="section-number-3">3.7</span> Application programming interface</h3>
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||||
<div class="outline-text-3" id="text-3-7">
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<p>
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In the C language, the number of bits used by the integer types can change
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@ -692,15 +692,15 @@ bindings in other languages in other repositories.
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</div>
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</div>
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<div id="outline-container-org27adfe1" class="outline-3">
|
||||
<h3 id="org27adfe1"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org3638335" class="outline-3">
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||||
<h3 id="org3638335"><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="org6827979">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org6fc40df">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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<div id="outline-container-orgf765239" class="outline-3">
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||||
<h3 id="orgf765239"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org035a106" class="outline-3">
|
||||
<h3 id="org035a106"><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-org4ff1b01" class="outline-3">
|
||||
<h3 id="org4ff1b01"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgfdb8df4" class="outline-3">
|
||||
<h3 id="orgfdb8df4"><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="#org6827979"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org6fc40df"><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-org182c7a6" class="outline-3">
|
||||
<h3 id="org182c7a6"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgfb9528b" class="outline-3">
|
||||
<h3 id="orgfb9528b"><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-org2fc2bb7" class="outline-3">
|
||||
<h3 id="org2fc2bb7"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orga8cedeb" class="outline-3">
|
||||
<h3 id="orga8cedeb"><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="#org6827979"><code>context</code></a> variable.
|
||||
specified in the <a href="#org6fc40df"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeaddab3" class="outline-3">
|
||||
<h3 id="orgeaddab3"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org3bedf96" class="outline-3">
|
||||
<h3 id="org3bedf96"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd26c4a9">1. Introduction</a></li>
|
||||
<li><a href="#orgfcbae8b">2. Context</a>
|
||||
<li><a href="#orgcb6391d">1. Introduction</a></li>
|
||||
<li><a href="#orge3029f3">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7cf2415">2.1. Constant data</a>
|
||||
<li><a href="#org55e3c0c">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgfccc207">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org5ab93b4">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6b93dbd">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org970d554">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org674f81f">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgba4e621">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org072c6b9">2.1.2. Access functions</a>
|
||||
<li><a href="#org542ad57">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7dc698c">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgfef2884">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf51f7ea">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org042a169">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd803f4d">2.2. Computed data</a>
|
||||
<li><a href="#org25c314b">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org2b46c86">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org6c642bf">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgf0754a9">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org49e8800">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org66b614d">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org8f299b3">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7cf4404">3. Radial part</a>
|
||||
<li><a href="#org0fff49b">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org709cc47">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6ac5f67">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgafaefcb">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgefb3720">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5e7b3a6">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#orgfc0e8e0">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org37e98d1">4. Polynomial part</a>
|
||||
<li><a href="#org0b86aee">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgda951b1">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgd23799c">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org77c98a2">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org2933157">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6f12fcd">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org1b166ca">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org61e4a6e">5.1. Values only</a>
|
||||
<li><a href="#orgcd5b623">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org655945b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga3e6f3b">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org777a710">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org5a1ab1d">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org0e1c95d">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org187b0df">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org54c2959">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org7fc8584">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org8fee901">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org2f391e6">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgec60315">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#orge1b0bc1">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org904a79f">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgf02faad">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -409,8 +409,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd26c4a9" class="outline-2">
|
||||
<h2 id="orgd26c4a9"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-orgcb6391d" class="outline-2">
|
||||
<h2 id="orgcb6391d"><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
|
||||
@ -463,19 +463,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfcbae8b" class="outline-2">
|
||||
<h2 id="orgfcbae8b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-orge3029f3" class="outline-2">
|
||||
<h2 id="orge3029f3"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7cf2415" class="outline-3">
|
||||
<h3 id="org7cf2415"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org55e3c0c" class="outline-3">
|
||||
<h3 id="org55e3c0c"><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="org4d780df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe73901" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -709,7 +709,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="orgbb17027"><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="orge7a612a"><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>,
|
||||
@ -746,7 +746,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org97c83f6"><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="org768381c"><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>);
|
||||
|
||||
@ -784,17 +784,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfccc207" class="outline-4">
|
||||
<h4 id="orgfccc207"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org5ab93b4" class="outline-4">
|
||||
<h4 id="org5ab93b4"><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="#orgfcbae8b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge3029f3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b93dbd" class="outline-5">
|
||||
<h5 id="org6b93dbd"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org674f81f" class="outline-5">
|
||||
<h5 id="org674f81f"><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
|
||||
@ -918,8 +918,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org970d554" class="outline-5">
|
||||
<h5 id="org970d554"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgba4e621" class="outline-5">
|
||||
<h5 id="orgba4e621"><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>
|
||||
@ -1102,17 +1102,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org072c6b9" class="outline-4">
|
||||
<h4 id="org072c6b9"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org542ad57" class="outline-4">
|
||||
<h4 id="org542ad57"><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="#orgfcbae8b">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#orge3029f3">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dc698c" class="outline-5">
|
||||
<h5 id="org7dc698c"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orgf51f7ea" class="outline-5">
|
||||
<h5 id="orgf51f7ea"><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>
|
||||
@ -1234,8 +1234,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfef2884" class="outline-5">
|
||||
<h5 id="orgfef2884"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org042a169" class="outline-5">
|
||||
<h5 id="org042a169"><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>
|
||||
@ -1419,8 +1419,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd803f4d" class="outline-3">
|
||||
<h3 id="orgd803f4d"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org25c314b" class="outline-3">
|
||||
<h3 id="org25c314b"><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:
|
||||
@ -1495,8 +1495,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b46c86" class="outline-4">
|
||||
<h4 id="org2b46c86"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org49e8800" class="outline-4">
|
||||
<h4 id="org49e8800"><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
|
||||
@ -1510,8 +1510,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c642bf" class="outline-4">
|
||||
<h4 id="org6c642bf"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org66b614d" class="outline-4">
|
||||
<h4 id="org66b614d"><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:
|
||||
@ -1541,8 +1541,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0754a9" class="outline-4">
|
||||
<h4 id="orgf0754a9"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org8f299b3" class="outline-4">
|
||||
<h4 id="org8f299b3"><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>
|
||||
@ -1555,7 +1555,7 @@ 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="#org6ac5f67">3.2</a>.
|
||||
See section <a href="#org5e7b3a6">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org6ac5f67">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#orgafaefcb">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#orgfc0e8e0">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#orgafaefcb">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="#org6f12fcd">5</a>.
|
||||
See section <a href="#org1b166ca">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1607,7 +1607,7 @@ 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="#org6f12fcd">5</a>.
|
||||
the current coordinates. See section <a href="#org1b166ca">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cf4404" class="outline-2">
|
||||
<h2 id="org7cf4404"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org0fff49b" class="outline-2">
|
||||
<h2 id="org0fff49b"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org709cc47" class="outline-3">
|
||||
<h3 id="org709cc47"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgefb3720" class="outline-3">
|
||||
<h3 id="orgefb3720"><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
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ac5f67" class="outline-3">
|
||||
<h3 id="org6ac5f67"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org5e7b3a6" class="outline-3">
|
||||
<h3 id="org5e7b3a6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org7350c60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org462d09e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafaefcb" class="outline-3">
|
||||
<h3 id="orgafaefcb"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgfc0e8e0" class="outline-3">
|
||||
<h3 id="orgfc0e8e0"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org0fab205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3318643" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37e98d1" class="outline-2">
|
||||
<h2 id="org37e98d1"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org0b86aee" class="outline-2">
|
||||
<h2 id="org0b86aee"><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
|
||||
@ -2240,8 +2240,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda951b1" class="outline-3">
|
||||
<h3 id="orgda951b1"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org77c98a2" class="outline-3">
|
||||
<h3 id="org77c98a2"><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>
|
||||
@ -2253,7 +2253,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgbd9062d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb82caa2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd23799c" class="outline-3">
|
||||
<h3 id="orgd23799c"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org2933157" class="outline-3">
|
||||
<h3 id="org2933157"><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 \(\mathbf{R}_i\)
|
||||
@ -2437,7 +2437,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org5879aec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4eff9a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3217,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f12fcd" class="outline-2">
|
||||
<h2 id="org6f12fcd"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org1b166ca" class="outline-2">
|
||||
<h2 id="org1b166ca"><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-org61e4a6e" class="outline-3">
|
||||
<h3 id="org61e4a6e"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgcd5b623" class="outline-3">
|
||||
<h3 id="orgcd5b623"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
</div>
|
||||
<div id="outline-container-org655945b" class="outline-4">
|
||||
<h4 id="org655945b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org5a1ab1d" class="outline-4">
|
||||
<h4 id="org5a1ab1d"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="orgab15898" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org677ddd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3465,10 +3465,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3e6f3b" class="outline-4">
|
||||
<h4 id="orga3e6f3b"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org0e1c95d" class="outline-4">
|
||||
<h4 id="org0e1c95d"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orge8ada22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfe7be6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3626,8 +3626,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org777a710" class="outline-4">
|
||||
<h4 id="org777a710"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org187b0df" class="outline-4">
|
||||
<h4 id="org187b0df"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<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> (
|
||||
@ -3676,14 +3676,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54c2959" class="outline-3">
|
||||
<h3 id="org54c2959"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org7fc8584" class="outline-3">
|
||||
<h3 id="org7fc8584"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-org8fee901" class="outline-4">
|
||||
<h4 id="org8fee901"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-orge1b0bc1" class="outline-4">
|
||||
<h4 id="orge1b0bc1"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org4cf5ca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6a6486" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3949,10 +3949,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f391e6" class="outline-4">
|
||||
<h4 id="org2f391e6"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org904a79f" class="outline-4">
|
||||
<h4 id="org904a79f"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="org18ddadc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a8c055" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4111,8 +4111,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgec60315" class="outline-4">
|
||||
<h4 id="orgec60315"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgf02faad" class="outline-4">
|
||||
<h4 id="orgf02faad"><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_vgl_doc</span> (
|
||||
@ -4164,7 +4164,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org3a41720">-</a></li>
|
||||
<li><a href="#orgd525b9f">1. Data types</a>
|
||||
<li><a href="#org5ceb4cf">-</a></li>
|
||||
<li><a href="#org9b22ee0">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org92b35e1">1.1. Vector</a></li>
|
||||
<li><a href="#orgdc4c2dc">1.2. Matrix</a></li>
|
||||
<li><a href="#org44d1f9d">1.3. Tensor</a></li>
|
||||
<li><a href="#orgf23eff9">1.4. Reshaping</a>
|
||||
<li><a href="#orgfc8ca13">1.1. Vector</a></li>
|
||||
<li><a href="#orga94963e">1.2. Matrix</a></li>
|
||||
<li><a href="#orgab77f65">1.3. Tensor</a></li>
|
||||
<li><a href="#org7e4bcec">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org34cb187">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org26305a0">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org73f0d70">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgf74d8b2">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orgbb19b96">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org81412f3">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org63b0f26">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1e6e71d">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgd521820">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org785a9e9">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org09c19f9">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org094c51e">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9176533">1.5. Access macros</a></li>
|
||||
<li><a href="#orge3d6d17">1.6. Set all elements</a>
|
||||
<li><a href="#org07bccec">1.5. Access macros</a></li>
|
||||
<li><a href="#org8ba8cc6">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org5bab5ab">1.6.1. Vector</a></li>
|
||||
<li><a href="#org6d1a1e6">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org827c4bf">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org96fdefb">1.6.1. Vector</a></li>
|
||||
<li><a href="#org7e2b64e">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org20fb16f">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a85c61">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org4113fc2">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgb8bf72a">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org9138fb0">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef65180">2. Matrix operations</a>
|
||||
<li><a href="#org352d6ce">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orga898147">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org6f80e35">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org34f0ffe">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org96b82cd">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org467408d">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org9d9b52b">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgf70af57">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgf0aa8a2">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org26435b7">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgf896203">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga53cf76">2.5.1. C interface</a></li>
|
||||
<li><a href="#org6abecfe">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6b5da2">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org101d65e">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org137efb0">3. Utilities</a></li>
|
||||
<li><a href="#org933168f">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a41720" class="outline-2">
|
||||
<h2 id="org3a41720">-</h2>
|
||||
<div class="outline-text-2" id="text-org3a41720">
|
||||
<div id="outline-container-org5ceb4cf" class="outline-2">
|
||||
<h2 id="org5ceb4cf">-</h2>
|
||||
<div class="outline-text-2" id="text-org5ceb4cf">
|
||||
<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-orgd525b9f" class="outline-2">
|
||||
<h2 id="orgd525b9f"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org9b22ee0" class="outline-2">
|
||||
<h2 id="org9b22ee0"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org92b35e1" class="outline-3">
|
||||
<h3 id="org92b35e1"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgfc8ca13" class="outline-3">
|
||||
<h3 id="orgfc8ca13"><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-orgdc4c2dc" class="outline-3">
|
||||
<h3 id="orgdc4c2dc"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orga94963e" class="outline-3">
|
||||
<h3 id="orga94963e"><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-org44d1f9d" class="outline-3">
|
||||
<h3 id="org44d1f9d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgab77f65" class="outline-3">
|
||||
<h3 id="orgab77f65"><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-orgf23eff9" class="outline-3">
|
||||
<h3 id="orgf23eff9"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org7e4bcec" class="outline-3">
|
||||
<h3 id="org7e4bcec"><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-org34cb187" class="outline-4">
|
||||
<h4 id="org34cb187"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org63b0f26" class="outline-4">
|
||||
<h4 id="org63b0f26"><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-org26305a0" class="outline-4">
|
||||
<h4 id="org26305a0"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org1e6e71d" class="outline-4">
|
||||
<h4 id="org1e6e71d"><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-org73f0d70" class="outline-4">
|
||||
<h4 id="org73f0d70"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgd521820" class="outline-4">
|
||||
<h4 id="orgd521820"><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-orgf74d8b2" class="outline-4">
|
||||
<h4 id="orgf74d8b2"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org785a9e9" class="outline-4">
|
||||
<h4 id="org785a9e9"><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-orgbb19b96" class="outline-4">
|
||||
<h4 id="orgbb19b96"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org09c19f9" class="outline-4">
|
||||
<h4 id="org09c19f9"><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-org81412f3" class="outline-4">
|
||||
<h4 id="org81412f3"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org094c51e" class="outline-4">
|
||||
<h4 id="org094c51e"><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-org9176533" class="outline-3">
|
||||
<h3 id="org9176533"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org07bccec" class="outline-3">
|
||||
<h3 id="org07bccec"><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-orge3d6d17" class="outline-3">
|
||||
<h3 id="orge3d6d17"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org8ba8cc6" class="outline-3">
|
||||
<h3 id="org8ba8cc6"><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-org5bab5ab" class="outline-4">
|
||||
<h4 id="org5bab5ab"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org96fdefb" class="outline-4">
|
||||
<h4 id="org96fdefb"><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-org6d1a1e6" class="outline-4">
|
||||
<h4 id="org6d1a1e6"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org7e2b64e" class="outline-4">
|
||||
<h4 id="org7e2b64e"><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-org827c4bf" class="outline-4">
|
||||
<h4 id="org827c4bf"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org20fb16f" class="outline-4">
|
||||
<h4 id="org20fb16f"><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-org3a85c61" class="outline-3">
|
||||
<h3 id="org3a85c61"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgb8bf72a" class="outline-3">
|
||||
<h3 id="orgb8bf72a"><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-org4113fc2" class="outline-3">
|
||||
<h3 id="org4113fc2"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org9138fb0" class="outline-3">
|
||||
<h3 id="org9138fb0"><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-orgef65180" class="outline-2">
|
||||
<h2 id="orgef65180"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org352d6ce" class="outline-2">
|
||||
<h2 id="org352d6ce"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga898147" class="outline-3">
|
||||
<h3 id="orga898147"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org9d9b52b" class="outline-3">
|
||||
<h3 id="org9d9b52b"><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="orga6b4334" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org67aad10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f80e35" class="outline-3">
|
||||
<h3 id="org6f80e35"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-orgf70af57" class="outline-3">
|
||||
<h3 id="orgf70af57"><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="org5bf5aa4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga103fd1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34f0ffe" class="outline-3">
|
||||
<h3 id="org34f0ffe"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgf0aa8a2" class="outline-3">
|
||||
<h3 id="orgf0aa8a2"><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="org4f9fbb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9dfa9c" 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-org96b82cd" class="outline-3">
|
||||
<h3 id="org96b82cd"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org26435b7" class="outline-3">
|
||||
<h3 id="org26435b7"><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="orgbdbdc0b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dac4f4" 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-org467408d" class="outline-3">
|
||||
<h3 id="org467408d"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgf896203" class="outline-3">
|
||||
<h3 id="orgf896203"><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="org57f48c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9291759" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga53cf76" class="outline-4">
|
||||
<h4 id="orga53cf76"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-org6abecfe" class="outline-4">
|
||||
<h4 id="org6abecfe"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6b5da2" class="outline-3">
|
||||
<h3 id="orgb6b5da2"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org101d65e" class="outline-3">
|
||||
<h3 id="org101d65e"><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-org137efb0" class="outline-2">
|
||||
<h2 id="org137efb0"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org933168f" class="outline-2">
|
||||
<h2 id="org933168f"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org6ab0658">1. Context handling</a>
|
||||
<li><a href="#org401e5df">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org99b999e">1.1. Data structure</a></li>
|
||||
<li><a href="#org8aff708">1.2. Creation</a></li>
|
||||
<li><a href="#orgd503551">1.3. Locking</a></li>
|
||||
<li><a href="#org77cb7d6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf7acb26">1.5. Destroy</a></li>
|
||||
<li><a href="#orga4955bc">1.1. Data structure</a></li>
|
||||
<li><a href="#orge75174f">1.2. Creation</a></li>
|
||||
<li><a href="#org316005f">1.3. Locking</a></li>
|
||||
<li><a href="#orge7550b5">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org7acdb42">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ab0658" class="outline-2">
|
||||
<h2 id="org6ab0658"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org401e5df" class="outline-2">
|
||||
<h2 id="org401e5df"><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="orgeadc74c"><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="orga358870"><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-org99b999e" class="outline-3">
|
||||
<h3 id="org99b999e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga4955bc" class="outline-3">
|
||||
<h3 id="orga4955bc"><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="#org8aff708"><code>qmckl_context_create</code></a> <a href="#orgf7acb26"><code>qmckl_context_destroy</code></a> and <a href="#org77cb7d6"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orge75174f"><code>qmckl_context_create</code></a> <a href="#org7acdb42"><code>qmckl_context_destroy</code></a> and <a href="#orge7550b5"><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-org8aff708" class="outline-3">
|
||||
<h3 id="org8aff708"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orge75174f" class="outline-3">
|
||||
<h3 id="orge75174f"><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-orgd503551" class="outline-3">
|
||||
<h3 id="orgd503551"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org316005f" class="outline-3">
|
||||
<h3 id="org316005f"><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-org77cb7d6" class="outline-3">
|
||||
<h3 id="org77cb7d6"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orge7550b5" class="outline-3">
|
||||
<h3 id="orge7550b5"><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-orgf7acb26" class="outline-3">
|
||||
<h3 id="orgf7acb26"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org7acdb42" class="outline-3">
|
||||
<h3 id="org7acdb42"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#orgf11dbbe">1. Context</a>
|
||||
<li><a href="#org4e1839a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org00668c4">1.1. Data structure</a></li>
|
||||
<li><a href="#org1d5ead7">1.2. Access functions</a></li>
|
||||
<li><a href="#org008851f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd48c0ad">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org0a0de41">1.5. Test</a></li>
|
||||
<li><a href="#org2f4cb5f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb1a267a">1.2. Access functions</a></li>
|
||||
<li><a href="#org321f49e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbb74c7d">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org4ca5046">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga60b979">2. Computation</a>
|
||||
<li><a href="#org337f9a3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6e57a7b">2.1. Determinant matrix</a>
|
||||
<li><a href="#org82259f3">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org50f00ff">2.1.1. Get</a></li>
|
||||
<li><a href="#org5a436ae">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb55168a">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org7b6e2c4">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgbc3e295">2.1.5. Test</a></li>
|
||||
<li><a href="#org09d40f8">2.1.1. Get</a></li>
|
||||
<li><a href="#org0419784">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1c4dbf0">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org7cc0759">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org54f0d91">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb727967">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgd19fa7d">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9a2f317">2.2.1. Get</a></li>
|
||||
<li><a href="#org1cf5f27">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga30d836">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org066b01d">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgc00b9a0">2.2.1. Get</a></li>
|
||||
<li><a href="#org5cf7c5c">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1bce20c">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2daf372">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-orgf11dbbe" class="outline-2">
|
||||
<h2 id="orgf11dbbe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4e1839a" class="outline-2">
|
||||
<h2 id="org4e1839a"><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-org00668c4" class="outline-3">
|
||||
<h3 id="org00668c4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2f4cb5f" class="outline-3">
|
||||
<h3 id="org2f4cb5f"><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-org1d5ead7" class="outline-3">
|
||||
<h3 id="org1d5ead7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb1a267a" class="outline-3">
|
||||
<h3 id="orgb1a267a"><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-org008851f" class="outline-3">
|
||||
<h3 id="org008851f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org321f49e" class="outline-3">
|
||||
<h3 id="org321f49e"><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-orgd48c0ad" class="outline-3">
|
||||
<h3 id="orgd48c0ad"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgbb74c7d" class="outline-3">
|
||||
<h3 id="orgbb74c7d"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org0a0de41" class="outline-3">
|
||||
<h3 id="org0a0de41"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org4ca5046" class="outline-3">
|
||||
<h3 id="org4ca5046"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga60b979" class="outline-2">
|
||||
<h2 id="orga60b979"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org337f9a3" class="outline-2">
|
||||
<h2 id="org337f9a3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6e57a7b" class="outline-3">
|
||||
<h3 id="org6e57a7b"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org82259f3" class="outline-3">
|
||||
<h3 id="org82259f3"><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-org50f00ff" class="outline-4">
|
||||
<h4 id="org50f00ff"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org09d40f8" class="outline-4">
|
||||
<h4 id="org09d40f8"><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-org5a436ae" class="outline-4">
|
||||
<h4 id="org5a436ae"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org0419784" class="outline-4">
|
||||
<h4 id="org0419784"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb55168a" class="outline-4">
|
||||
<h4 id="orgb55168a"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org1c4dbf0" class="outline-4">
|
||||
<h4 id="org1c4dbf0"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf75ed7e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbc967f7" 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-org7b6e2c4" class="outline-4">
|
||||
<h4 id="org7b6e2c4"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org7cc0759" class="outline-4">
|
||||
<h4 id="org7cc0759"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org018193f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org289f208" 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-orgbc3e295" class="outline-4">
|
||||
<h4 id="orgbc3e295"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org54f0d91" class="outline-4">
|
||||
<h4 id="org54f0d91"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb727967" class="outline-3">
|
||||
<h3 id="orgb727967"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgd19fa7d" class="outline-3">
|
||||
<h3 id="orgd19fa7d"><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-org9a2f317" class="outline-4">
|
||||
<h4 id="org9a2f317"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc00b9a0" class="outline-4">
|
||||
<h4 id="orgc00b9a0"><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-org1cf5f27" class="outline-4">
|
||||
<h4 id="org1cf5f27"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org5cf7c5c" class="outline-4">
|
||||
<h4 id="org5cf7c5c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga30d836" class="outline-4">
|
||||
<h4 id="orga30d836"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org1bce20c" class="outline-4">
|
||||
<h4 id="org1bce20c"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org5da577e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org92ed767" 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-org066b01d" class="outline-4">
|
||||
<h4 id="org066b01d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2daf372" class="outline-4">
|
||||
<h4 id="org2daf372"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org6012abd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge515620" 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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org738c311">1. Squared distance</a>
|
||||
<li><a href="#org28c2997">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3836ac4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org40582c9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf4fcfd6">1.1.1. Performance</a></li>
|
||||
<li><a href="#org0f32f32">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6de9b25">2. Distance</a>
|
||||
<li><a href="#orgd1090ec">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb539bef">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org60101e1">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga054254">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org83645f4">2.1.2. C header</a></li>
|
||||
<li><a href="#orgb4ce280">2.1.3. Source</a></li>
|
||||
<li><a href="#org0838022">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgb016d81">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org66bbb86">2.1.2. C header</a></li>
|
||||
<li><a href="#org601d4bf">2.1.3. Source</a></li>
|
||||
<li><a href="#org51a6c01">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbcd1dd">3. Rescaled Distance</a>
|
||||
<li><a href="#org2a4904d">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3900673">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgcbd7197">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgff62f3f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdf50779">3.1.2. C header</a></li>
|
||||
<li><a href="#orgfe98a9f">3.1.3. Source</a></li>
|
||||
<li><a href="#orge2c8b70">3.1.4. Performance</a></li>
|
||||
<li><a href="#org0f81bf9">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdcc5307">3.1.2. C header</a></li>
|
||||
<li><a href="#org74f3053">3.1.3. Source</a></li>
|
||||
<li><a href="#orge79d581">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70fabee">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgccf395f">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orga4895b7">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org519e467">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org738c311" class="outline-2">
|
||||
<h2 id="org738c311"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org28c2997" class="outline-2">
|
||||
<h2 id="org28c2997"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org3836ac4" class="outline-3">
|
||||
<h3 id="org3836ac4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org40582c9" class="outline-3">
|
||||
<h3 id="org40582c9"><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="org8c6e5f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge5bda8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4fcfd6" class="outline-4">
|
||||
<h4 id="orgf4fcfd6"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org0f32f32" class="outline-4">
|
||||
<h4 id="org0f32f32"><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
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6de9b25" class="outline-2">
|
||||
<h2 id="org6de9b25"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgd1090ec" class="outline-2">
|
||||
<h2 id="orgd1090ec"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb539bef" class="outline-3">
|
||||
<h3 id="orgb539bef"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org60101e1" class="outline-3">
|
||||
<h3 id="org60101e1"><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
|
||||
@ -706,7 +706,7 @@ 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="orga763129" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82fa122" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -807,8 +807,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga054254" class="outline-4">
|
||||
<h4 id="orga054254"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb016d81" class="outline-4">
|
||||
<h4 id="orgb016d81"><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>
|
||||
@ -826,8 +826,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org83645f4" class="outline-4">
|
||||
<h4 id="org83645f4"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org66bbb86" class="outline-4">
|
||||
<h4 id="org66bbb86"><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> (
|
||||
@ -847,8 +847,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4ce280" class="outline-4">
|
||||
<h4 id="orgb4ce280"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org601d4bf" class="outline-4">
|
||||
<h4 id="org601d4bf"><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: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -995,8 +995,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0838022" class="outline-4">
|
||||
<h4 id="org0838022"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org51a6c01" class="outline-4">
|
||||
<h4 id="org51a6c01"><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.
|
||||
@ -1006,12 +1006,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbcd1dd" class="outline-2">
|
||||
<h2 id="orgfbcd1dd"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org2a4904d" class="outline-2">
|
||||
<h2 id="org2a4904d"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3900673" class="outline-3">
|
||||
<h3 id="org3900673"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgcbd7197" class="outline-3">
|
||||
<h3 id="orgcbd7197"><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
|
||||
@ -1029,7 +1029,7 @@ 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="org644a8a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88dd2b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1137,8 +1137,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff62f3f" class="outline-4">
|
||||
<h4 id="orgff62f3f"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0f81bf9" class="outline-4">
|
||||
<h4 id="org0f81bf9"><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>
|
||||
@ -1156,8 +1156,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf50779" class="outline-4">
|
||||
<h4 id="orgdf50779"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdcc5307" class="outline-4">
|
||||
<h4 id="orgdcc5307"><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> (
|
||||
@ -1178,8 +1178,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe98a9f" class="outline-4">
|
||||
<h4 id="orgfe98a9f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org74f3053" class="outline-4">
|
||||
<h4 id="org74f3053"><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: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1329,8 +1329,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2c8b70" class="outline-4">
|
||||
<h4 id="orge2c8b70"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge79d581" class="outline-4">
|
||||
<h4 id="orge79d581"><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.
|
||||
@ -1339,12 +1339,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org70fabee" class="outline-2">
|
||||
<h2 id="org70fabee"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgccf395f" class="outline-2">
|
||||
<h2 id="orgccf395f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga4895b7" class="outline-3">
|
||||
<h3 id="orga4895b7"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org519e467" class="outline-3">
|
||||
<h3 id="org519e467"><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
|
||||
@ -1399,7 +1399,7 @@ 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="org76ed388" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae137cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1731,7 +1731,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:30 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org07f2579">1. Context</a>
|
||||
<li><a href="#org7dec5ab">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org72a1ef3">1.1. Data structure</a></li>
|
||||
<li><a href="#org80bbf06">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org430c7aa">1.3. Access functions</a>
|
||||
<li><a href="#org747e37f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbe3c827">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgaf01d5c">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2b17fbd">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org7663560">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2c44ea8">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org95b4e18">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge26d794">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org6ea8fa1">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25acaa3">1.4. Test</a></li>
|
||||
<li><a href="#org5d4a9cb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3629739">2. Computation</a>
|
||||
<li><a href="#org39894fe">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3885e2c">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgebb4d95">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdaa0e7">2.1.1. Get</a></li>
|
||||
<li><a href="#org16f046c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8c93c09">2.1.3. Test</a></li>
|
||||
<li><a href="#org8ba48be">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb7a066c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2c29ea6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8120b5a">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgee0a400">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org23868ba">2.2.1. Get</a></li>
|
||||
<li><a href="#org1762f47">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc9457b4">2.2.3. Test</a></li>
|
||||
<li><a href="#org8906517">2.2.1. Get</a></li>
|
||||
<li><a href="#org9f27930">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc25d3a8">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1256fd3">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org1a604d6">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orged2d17f">2.3.1. Get</a></li>
|
||||
<li><a href="#orgecaea9a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org97d66c9">2.3.3. Test</a></li>
|
||||
<li><a href="#org81c7e98">2.3.1. Get</a></li>
|
||||
<li><a href="#org9c327fc">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgca89283">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb51011">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgbe3ba1d">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgc21a485">2.4.1. Get</a></li>
|
||||
<li><a href="#orgefa6612">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgcafa928">2.4.3. Test</a></li>
|
||||
<li><a href="#orga0484a3">2.4.1. Get</a></li>
|
||||
<li><a href="#org342fd3d">2.4.2. Compute</a></li>
|
||||
<li><a href="#org93874bc">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b733d0">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgc1483eb">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org07f2579" class="outline-2">
|
||||
<h2 id="org07f2579"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7dec5ab" class="outline-2">
|
||||
<h2 id="org7dec5ab"><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-org72a1ef3" class="outline-3">
|
||||
<h3 id="org72a1ef3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org747e37f" class="outline-3">
|
||||
<h3 id="org747e37f"><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-org80bbf06" class="outline-3">
|
||||
<h3 id="org80bbf06"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbe3c827" class="outline-3">
|
||||
<h3 id="orgbe3c827"><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-org430c7aa" class="outline-3">
|
||||
<h3 id="org430c7aa"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgaf01d5c" class="outline-3">
|
||||
<h3 id="orgaf01d5c"><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-org2b17fbd" class="outline-4">
|
||||
<h4 id="org2b17fbd"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org95b4e18" class="outline-4">
|
||||
<h4 id="org95b4e18"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7663560" class="outline-4">
|
||||
<h4 id="org7663560"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orge26d794" class="outline-4">
|
||||
<h4 id="orge26d794"><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-org2c44ea8" class="outline-4">
|
||||
<h4 id="org2c44ea8"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org6ea8fa1" class="outline-4">
|
||||
<h4 id="org6ea8fa1"><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
|
||||
@ -761,8 +761,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25acaa3" class="outline-3">
|
||||
<h3 id="org25acaa3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5d4a9cb" class="outline-3">
|
||||
<h3 id="org5d4a9cb"><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> */
|
||||
@ -841,8 +841,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3629739" class="outline-2">
|
||||
<h2 id="org3629739"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org39894fe" class="outline-2">
|
||||
<h2 id="org39894fe"><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
|
||||
@ -855,12 +855,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3885e2c" class="outline-3">
|
||||
<h3 id="org3885e2c"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgebb4d95" class="outline-3">
|
||||
<h3 id="orgebb4d95"><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-orgcdaa0e7" class="outline-4">
|
||||
<h4 id="orgcdaa0e7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8ba48be" class="outline-4">
|
||||
<h4 id="org8ba48be"><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>);
|
||||
@ -869,10 +869,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16f046c" class="outline-4">
|
||||
<h4 id="org16f046c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb7a066c" class="outline-4">
|
||||
<h4 id="orgb7a066c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd2c45e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb7d5913" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,8 +977,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c93c09" class="outline-4">
|
||||
<h4 id="org8c93c09"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2c29ea6" class="outline-4">
|
||||
<h4 id="org2c29ea6"><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>));
|
||||
@ -1012,8 +1012,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8120b5a" class="outline-3">
|
||||
<h3 id="org8120b5a"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgee0a400" class="outline-3">
|
||||
<h3 id="orgee0a400"><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
|
||||
@ -1031,8 +1031,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23868ba" class="outline-4">
|
||||
<h4 id="org23868ba"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8906517" class="outline-4">
|
||||
<h4 id="org8906517"><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>);
|
||||
@ -1041,10 +1041,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1762f47" class="outline-4">
|
||||
<h4 id="org1762f47"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9f27930" class="outline-4">
|
||||
<h4 id="org9f27930"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org4fd8a1f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf015ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9457b4" class="outline-4">
|
||||
<h4 id="orgc9457b4"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgc25d3a8" class="outline-4">
|
||||
<h4 id="orgc25d3a8"><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];
|
||||
@ -1173,12 +1173,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1256fd3" class="outline-3">
|
||||
<h3 id="org1256fd3"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org1a604d6" class="outline-3">
|
||||
<h3 id="org1a604d6"><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-orged2d17f" class="outline-4">
|
||||
<h4 id="orged2d17f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org81c7e98" class="outline-4">
|
||||
<h4 id="org81c7e98"><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>);
|
||||
@ -1187,10 +1187,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecaea9a" class="outline-4">
|
||||
<h4 id="orgecaea9a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org9c327fc" class="outline-4">
|
||||
<h4 id="org9c327fc"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgc976743" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61a6731" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97d66c9" class="outline-4">
|
||||
<h4 id="org97d66c9"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgca89283" class="outline-4">
|
||||
<h4 id="orgca89283"><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">
|
||||
@ -1346,8 +1346,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb51011" class="outline-3">
|
||||
<h3 id="orgdb51011"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgbe3ba1d" class="outline-3">
|
||||
<h3 id="orgbe3ba1d"><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
|
||||
@ -1365,8 +1365,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc21a485" class="outline-4">
|
||||
<h4 id="orgc21a485"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orga0484a3" class="outline-4">
|
||||
<h4 id="orga0484a3"><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>);
|
||||
@ -1375,10 +1375,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefa6612" class="outline-4">
|
||||
<h4 id="orgefa6612"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org342fd3d" class="outline-4">
|
||||
<h4 id="org342fd3d"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org0f6bb3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbda9a21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1512,8 +1512,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcafa928" class="outline-4">
|
||||
<h4 id="orgcafa928"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org93874bc" class="outline-4">
|
||||
<h4 id="org93874bc"><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];
|
||||
@ -1526,14 +1526,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b733d0" class="outline-3">
|
||||
<h3 id="org8b733d0"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgc1483eb" class="outline-3">
|
||||
<h3 id="orgc1483eb"><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: 2023-09-12 Tue 09:30</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org448bd1c">-</a></li>
|
||||
<li><a href="#org5ff1a29">1. Decoding errors</a></li>
|
||||
<li><a href="#org5f40330">2. Data structure in context</a></li>
|
||||
<li><a href="#org7288577">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org006ce16">4. Get the error</a></li>
|
||||
<li><a href="#orgb36b257">5. Failing</a></li>
|
||||
<li><a href="#org767588d">6. Last error</a>
|
||||
<li><a href="#org55b4115">-</a></li>
|
||||
<li><a href="#org6799836">1. Decoding errors</a></li>
|
||||
<li><a href="#orgab0db44">2. Data structure in context</a></li>
|
||||
<li><a href="#org7c66250">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org24b23fb">4. Get the error</a></li>
|
||||
<li><a href="#org4b28578">5. Failing</a></li>
|
||||
<li><a href="#org4b7be22">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgd524bbf">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org6b6db9e">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8362d2">7. Helper functions for debugging</a>
|
||||
<li><a href="#org96b3014">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgd586dce">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org5262c8c">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org448bd1c" class="outline-2">
|
||||
<h2 id="org448bd1c">-</h2>
|
||||
<div class="outline-text-2" id="text-org448bd1c">
|
||||
<div id="outline-container-org55b4115" class="outline-2">
|
||||
<h2 id="org55b4115">-</h2>
|
||||
<div class="outline-text-2" id="text-org55b4115">
|
||||
<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="org0931c4e"><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="org5781e18"><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="orgb9e1090" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge512b5e" 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-org5ff1a29" class="outline-2">
|
||||
<h2 id="org5ff1a29"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org6799836" class="outline-2">
|
||||
<h2 id="org6799836"><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-org5f40330" class="outline-2">
|
||||
<h2 id="org5f40330"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgab0db44" class="outline-2">
|
||||
<h2 id="orgab0db44"><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-org7288577" class="outline-2">
|
||||
<h2 id="org7288577"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org7c66250" class="outline-2">
|
||||
<h2 id="org7c66250"><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-org006ce16" class="outline-2">
|
||||
<h2 id="org006ce16"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org24b23fb" class="outline-2">
|
||||
<h2 id="org24b23fb"><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-orgb36b257" class="outline-2">
|
||||
<h2 id="orgb36b257"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org4b28578" class="outline-2">
|
||||
<h2 id="org4b28578"><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-org767588d" class="outline-2">
|
||||
<h2 id="org767588d"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org4b7be22" class="outline-2">
|
||||
<h2 id="org4b7be22"><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-orgd524bbf" class="outline-3">
|
||||
<h3 id="orgd524bbf"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org6b6db9e" class="outline-3">
|
||||
<h3 id="org6b6db9e"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8362d2" class="outline-2">
|
||||
<h2 id="orgd8362d2"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org96b3014" class="outline-2">
|
||||
<h2 id="org96b3014"><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-orgd586dce" class="outline-3">
|
||||
<h3 id="orgd586dce"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org5262c8c" class="outline-3">
|
||||
<h3 id="org5262c8c"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org680cfb5">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org66571e9">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org0784338">1.1. Python</a></li>
|
||||
<li><a href="#orgacf840c">1.2. C</a></li>
|
||||
<li><a href="#org50e267d">1.3. Fortran</a></li>
|
||||
<li><a href="#org0a3e519">1.1. Python</a></li>
|
||||
<li><a href="#orgd838475">1.2. C</a></li>
|
||||
<li><a href="#org567dce7">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org479be14">2. Fortran</a>
|
||||
<li><a href="#org8e2873c">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#orga08213c">2.1. Checking errors</a></li>
|
||||
<li><a href="#org11a9cdc">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org24728ce">2.1. Checking errors</a></li>
|
||||
<li><a href="#org2909360">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org680cfb5" class="outline-2">
|
||||
<h2 id="org680cfb5"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org66571e9" class="outline-2">
|
||||
<h2 id="org66571e9"><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-org0784338" class="outline-3">
|
||||
<h3 id="org0784338"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org0a3e519" class="outline-3">
|
||||
<h3 id="org0a3e519"><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-orgacf840c" class="outline-3">
|
||||
<h3 id="orgacf840c"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-orgd838475" class="outline-3">
|
||||
<h3 id="orgd838475"><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-org50e267d" class="outline-3">
|
||||
<h3 id="org50e267d"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org567dce7" class="outline-3">
|
||||
<h3 id="org567dce7"><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-org479be14" class="outline-2">
|
||||
<h2 id="org479be14"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org8e2873c" class="outline-2">
|
||||
<h2 id="org8e2873c"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga08213c" class="outline-3">
|
||||
<h3 id="orga08213c"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org24728ce" class="outline-3">
|
||||
<h3 id="org24728ce"><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="org1f03ef7"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org3762701"><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-org11a9cdc" class="outline-3">
|
||||
<h3 id="org11a9cdc"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org2909360" class="outline-3">
|
||||
<h3 id="org2909360"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#orgcc3e7a0">1. Context</a>
|
||||
<li><a href="#org4302c8a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org463dbd0">1.1. Data structure</a></li>
|
||||
<li><a href="#org5b82de3">1.2. Access functions</a></li>
|
||||
<li><a href="#org19ecd41">1.1. Data structure</a></li>
|
||||
<li><a href="#org2d3086e">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5067e8a">2. Computation</a>
|
||||
<li><a href="#org02516c6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3192507">2.1. Kinetic energy</a>
|
||||
<li><a href="#org69b82f6">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1e499d5">2.1.1. Get</a></li>
|
||||
<li><a href="#org9026249">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3f4de48">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org83730de">2.1.4. Test</a></li>
|
||||
<li><a href="#org9894814">2.1.1. Get</a></li>
|
||||
<li><a href="#org69373c0">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1e85b45">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgaff21e9">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8e39f5f">2.2. Potential energy</a>
|
||||
<li><a href="#org895fdee">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org118fe1e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb283adb">2.2.2. Provide</a></li>
|
||||
<li><a href="#org84b61f4">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgcdb1ae3">2.2.4. Test</a></li>
|
||||
<li><a href="#org54c9164">2.2.1. Get</a></li>
|
||||
<li><a href="#org43df422">2.2.2. Provide</a></li>
|
||||
<li><a href="#org9f7e783">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org3fe9d37">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga963b69">2.3. Local energy</a>
|
||||
<li><a href="#org0fb221f">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6be039">2.3.1. Get</a></li>
|
||||
<li><a href="#org5390fc7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org80a5089">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org20f5762">2.3.4. Test</a></li>
|
||||
<li><a href="#orgcb92d97">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdc1c2f9">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7040f6b">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge1f4ce9">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0274852">2.4. Drift vector</a>
|
||||
<li><a href="#org6871a1b">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org56a2979">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdd9e272">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgf4b2b63">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org49d4a9d">2.4.4. Test</a></li>
|
||||
<li><a href="#org684edeb">2.4.1. Get</a></li>
|
||||
<li><a href="#orge08f4d4">2.4.2. Provide</a></li>
|
||||
<li><a href="#org53d85b2">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga0a3f0e">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-orgcc3e7a0" class="outline-2">
|
||||
<h2 id="orgcc3e7a0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4302c8a" class="outline-2">
|
||||
<h2 id="org4302c8a"><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-org463dbd0" class="outline-3">
|
||||
<h3 id="org463dbd0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org19ecd41" class="outline-3">
|
||||
<h3 id="org19ecd41"><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-org5b82de3" class="outline-3">
|
||||
<h3 id="org5b82de3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2d3086e" class="outline-3">
|
||||
<h3 id="org2d3086e"><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-org5067e8a" class="outline-2">
|
||||
<h2 id="org5067e8a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org02516c6" class="outline-2">
|
||||
<h2 id="org02516c6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3192507" class="outline-3">
|
||||
<h3 id="org3192507"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org69b82f6" class="outline-3">
|
||||
<h3 id="org69b82f6"><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-org1e499d5" class="outline-4">
|
||||
<h4 id="org1e499d5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9894814" class="outline-4">
|
||||
<h4 id="org9894814"><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-org9026249" class="outline-4">
|
||||
<h4 id="org9026249"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org69373c0" class="outline-4">
|
||||
<h4 id="org69373c0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f4de48" class="outline-4">
|
||||
<h4 id="org3f4de48"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org1e85b45" class="outline-4">
|
||||
<h4 id="org1e85b45"><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="org449811c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f00b8e" 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-org83730de" class="outline-4">
|
||||
<h4 id="org83730de"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgaff21e9" class="outline-4">
|
||||
<h4 id="orgaff21e9"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8e39f5f" class="outline-3">
|
||||
<h3 id="org8e39f5f"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org895fdee" class="outline-3">
|
||||
<h3 id="org895fdee"><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-org118fe1e" class="outline-4">
|
||||
<h4 id="org118fe1e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org54c9164" class="outline-4">
|
||||
<h4 id="org54c9164"><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-orgb283adb" class="outline-4">
|
||||
<h4 id="orgb283adb"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org43df422" class="outline-4">
|
||||
<h4 id="org43df422"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org84b61f4" class="outline-4">
|
||||
<h4 id="org84b61f4"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org9f7e783" class="outline-4">
|
||||
<h4 id="org9f7e783"><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="org85e4fdd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf300a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdb1ae3" class="outline-4">
|
||||
<h4 id="orgcdb1ae3"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org3fe9d37" class="outline-4">
|
||||
<h4 id="org3fe9d37"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga963b69" class="outline-3">
|
||||
<h3 id="orga963b69"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org0fb221f" class="outline-3">
|
||||
<h3 id="org0fb221f"><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-orgc6be039" class="outline-4">
|
||||
<h4 id="orgc6be039"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgcb92d97" class="outline-4">
|
||||
<h4 id="orgcb92d97"><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-org5390fc7" class="outline-4">
|
||||
<h4 id="org5390fc7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdc1c2f9" class="outline-4">
|
||||
<h4 id="orgdc1c2f9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80a5089" class="outline-4">
|
||||
<h4 id="org80a5089"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org7040f6b" class="outline-4">
|
||||
<h4 id="org7040f6b"><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="org0367455" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf053a3d" 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-org20f5762" class="outline-4">
|
||||
<h4 id="org20f5762"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orge1f4ce9" class="outline-4">
|
||||
<h4 id="orge1f4ce9"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0274852" class="outline-3">
|
||||
<h3 id="org0274852"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org6871a1b" class="outline-3">
|
||||
<h3 id="org6871a1b"><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-org56a2979" class="outline-4">
|
||||
<h4 id="org56a2979"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org684edeb" class="outline-4">
|
||||
<h4 id="org684edeb"><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-orgdd9e272" class="outline-4">
|
||||
<h4 id="orgdd9e272"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orge08f4d4" class="outline-4">
|
||||
<h4 id="orge08f4d4"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4b2b63" class="outline-4">
|
||||
<h4 id="orgf4b2b63"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org53d85b2" class="outline-4">
|
||||
<h4 id="org53d85b2"><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="org78a6ed4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ef1eff" 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-org49d4a9d" class="outline-4">
|
||||
<h4 id="org49d4a9d"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orga0a3f0e" class="outline-4">
|
||||
<h4 id="orga0a3f0e"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org79a76ed">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgba3124a">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgc9b1134">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org69c5c95">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org33d046b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgcafbd65">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org163e35a">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org311f79a">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79a76ed" class="outline-2">
|
||||
<h2 id="org79a76ed"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org33d046b" class="outline-2">
|
||||
<h2 id="org33d046b"><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-orgba3124a" class="outline-2">
|
||||
<h2 id="orgba3124a"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgcafbd65" class="outline-2">
|
||||
<h2 id="orgcafbd65"><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-orgc9b1134" class="outline-2">
|
||||
<h2 id="orgc9b1134"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org163e35a" class="outline-2">
|
||||
<h2 id="org163e35a"><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
|
||||
@ -646,8 +646,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org69c5c95" class="outline-2">
|
||||
<h2 id="org69c5c95"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org311f79a" class="outline-2">
|
||||
<h2 id="org311f79a"><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
|
||||
@ -742,7 +742,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc66a8df">1. Context</a>
|
||||
<li><a href="#org7e723b1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org507c4e0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeff310e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb40463d">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org3b8e4ee">1.4. Access functions</a>
|
||||
<li><a href="#org043b144">1.1. Data structure</a></li>
|
||||
<li><a href="#org66fd46e">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgaf8952a">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org3ed91fc">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgca68aae">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org7993c29">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5d0147b">1.5. Update</a>
|
||||
<li><a href="#org9971bcb">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#orga2dc688">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org704a235">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd731f85">2. Computation</a>
|
||||
<li><a href="#org685c3e6">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7e8835a">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgd8dafff">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgf14998d">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgc3c0fe7">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org8e8750f">2.2.1. Get</a></li>
|
||||
<li><a href="#org046a216">2.2.2. Provide</a></li>
|
||||
<li><a href="#org6ccc6fb">2.2.3. Compute</a></li>
|
||||
<li><a href="#org2361a67">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org3ef8455">2.2.1. Get</a></li>
|
||||
<li><a href="#org5c12f95">2.2.2. Provide</a></li>
|
||||
<li><a href="#org97628da">2.2.3. Compute</a></li>
|
||||
<li><a href="#org5aa281e">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5fdecda">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org545d10d">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga32d5dc">2.3.1. Get</a></li>
|
||||
<li><a href="#orga0c10b7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org147c6b4">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgaf335ed">2.3.4. HPC version</a></li>
|
||||
<li><a href="#orgf9e466b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgee4479e">2.3.2. Provide</a></li>
|
||||
<li><a href="#org68ab661">2.3.3. Compute</a></li>
|
||||
<li><a href="#org65d5543">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1c3fdd6">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org355d361">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org1d6e438">2.4.1. Compute</a></li>
|
||||
<li><a href="#org5ff2da7">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orga834e76">2.4.1. Compute</a></li>
|
||||
<li><a href="#org761a099">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8a1c762">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org6ab2035">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org222ab40">2.5.1. Compute</a></li>
|
||||
<li><a href="#org1ee7429">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org6ea1846">2.5.1. Compute</a></li>
|
||||
<li><a href="#orga343da5">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f40a0e">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orga5e7e4d">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org7e1b070">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orgcb4054f">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ed7b70">2.7. Test</a></li>
|
||||
<li><a href="#orgb4bad94">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc66a8df" class="outline-2">
|
||||
<h2 id="orgc66a8df"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7e723b1" class="outline-2">
|
||||
<h2 id="org7e723b1"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org507c4e0" class="outline-3">
|
||||
<h3 id="org507c4e0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org043b144" class="outline-3">
|
||||
<h3 id="org043b144"><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> {
|
||||
@ -544,8 +544,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeff310e" class="outline-3">
|
||||
<h3 id="orgeff310e"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org66fd46e" class="outline-3">
|
||||
<h3 id="org66fd46e"><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
|
||||
@ -566,8 +566,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb40463d" class="outline-3">
|
||||
<h3 id="orgb40463d"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgaf8952a" class="outline-3">
|
||||
<h3 id="orgaf8952a"><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
|
||||
@ -582,8 +582,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b8e4ee" class="outline-3">
|
||||
<h3 id="org3b8e4ee"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org3ed91fc" class="outline-3">
|
||||
<h3 id="org3ed91fc"><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
|
||||
@ -596,13 +596,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca68aae" class="outline-4">
|
||||
<h4 id="orgca68aae"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org7993c29" class="outline-4">
|
||||
<h4 id="org7993c29"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d0147b" class="outline-3">
|
||||
<h3 id="org5d0147b"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org9971bcb" class="outline-3">
|
||||
<h3 id="org9971bcb"><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
|
||||
@ -629,25 +629,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2dc688" class="outline-4">
|
||||
<h4 id="orga2dc688"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org704a235" class="outline-4">
|
||||
<h4 id="org704a235"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd731f85" class="outline-2">
|
||||
<h2 id="orgd731f85"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org685c3e6" class="outline-2">
|
||||
<h2 id="org685c3e6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7e8835a" class="outline-3">
|
||||
<h3 id="org7e8835a"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgf14998d" class="outline-3">
|
||||
<h3 id="orgf14998d"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd8dafff" class="outline-3">
|
||||
<h3 id="orgd8dafff"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgc3c0fe7" class="outline-3">
|
||||
<h3 id="orgc3c0fe7"><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-org8e8750f" class="outline-4">
|
||||
<h4 id="org8e8750f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3ef8455" class="outline-4">
|
||||
<h4 id="org3ef8455"><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>
|
||||
@ -671,8 +671,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org046a216" class="outline-4">
|
||||
<h4 id="org046a216"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org5c12f95" class="outline-4">
|
||||
<h4 id="org5c12f95"><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>);
|
||||
@ -757,10 +757,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ccc6fb" class="outline-4">
|
||||
<h4 id="org6ccc6fb"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org97628da" class="outline-4">
|
||||
<h4 id="org97628da"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgac2a8cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f493bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -915,8 +915,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2361a67" class="outline-4">
|
||||
<h4 id="org2361a67"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org5aa281e" class="outline-4">
|
||||
<h4 id="org5aa281e"><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
|
||||
@ -1009,12 +1009,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fdecda" class="outline-3">
|
||||
<h3 id="org5fdecda"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org545d10d" class="outline-3">
|
||||
<h3 id="org545d10d"><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-orga32d5dc" class="outline-4">
|
||||
<h4 id="orga32d5dc"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf9e466b" class="outline-4">
|
||||
<h4 id="orgf9e466b"><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>
|
||||
@ -1038,8 +1038,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0c10b7" class="outline-4">
|
||||
<h4 id="orga0c10b7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgee4479e" class="outline-4">
|
||||
<h4 id="orgee4479e"><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>);
|
||||
@ -1123,10 +1123,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org147c6b4" class="outline-4">
|
||||
<h4 id="org147c6b4"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org68ab661" class="outline-4">
|
||||
<h4 id="org68ab661"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org13c3679" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfecad8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1299,8 +1299,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf335ed" class="outline-4">
|
||||
<h4 id="orgaf335ed"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org65d5543" class="outline-4">
|
||||
<h4 id="org65d5543"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-3-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1446,14 +1446,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c3fdd6" class="outline-3">
|
||||
<h3 id="org1c3fdd6"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org355d361" class="outline-3">
|
||||
<h3 id="org355d361"><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-org1d6e438" class="outline-4">
|
||||
<h4 id="org1d6e438"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orga834e76" class="outline-4">
|
||||
<h4 id="orga834e76"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgdff4d38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7e21d02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1692,8 +1692,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ff2da7" class="outline-4">
|
||||
<h4 id="org5ff2da7"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org761a099" class="outline-4">
|
||||
<h4 id="org761a099"><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
|
||||
@ -1818,14 +1818,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a1c762" class="outline-3">
|
||||
<h3 id="org8a1c762"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org6ab2035" class="outline-3">
|
||||
<h3 id="org6ab2035"><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-org222ab40" class="outline-4">
|
||||
<h4 id="org222ab40"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org6ea1846" class="outline-4">
|
||||
<h4 id="org6ea1846"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgc47ee9d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8305c91" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2121,8 +2121,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ee7429" class="outline-4">
|
||||
<h4 id="org1ee7429"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga343da5" class="outline-4">
|
||||
<h4 id="orga343da5"><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
|
||||
@ -2323,8 +2323,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f40a0e" class="outline-3">
|
||||
<h3 id="org0f40a0e"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orga5e7e4d" class="outline-3">
|
||||
<h3 id="orga5e7e4d"><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
|
||||
@ -2341,19 +2341,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e1b070" class="outline-4">
|
||||
<h4 id="org7e1b070"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgcb4054f" class="outline-4">
|
||||
<h4 id="orgcb4054f"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ed7b70" class="outline-3">
|
||||
<h3 id="org3ed7b70"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgb4bad94" class="outline-3">
|
||||
<h3 id="orgb4bad94"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org9cf714a">1. Context</a>
|
||||
<li><a href="#orge732385">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1294c56">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf18fdac">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf38ecf1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5093fdf">1.4. Test</a></li>
|
||||
<li><a href="#orgf032ec4">1.1. Data structure</a></li>
|
||||
<li><a href="#org5bd0fa3">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb0a0b61">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga781ec0">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org07fc91f">2. Computation</a>
|
||||
<li><a href="#orgccf8b20">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8a50135">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org4df8430">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdced5eb">2.1.1. Get</a></li>
|
||||
<li><a href="#org3e1d4b9">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb23d295">2.1.3. Test</a></li>
|
||||
<li><a href="#org53ff30d">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc8520f6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga1b8527">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4ca155">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#org045529a">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org3603a19">2.2.1. Get</a></li>
|
||||
<li><a href="#org323d6bf">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge4ad7fb">2.2.3. Test</a></li>
|
||||
<li><a href="#orgda37875">2.2.1. Get</a></li>
|
||||
<li><a href="#org2d91f2d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0c36f96">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-org9cf714a" class="outline-2">
|
||||
<h2 id="org9cf714a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge732385" class="outline-2">
|
||||
<h2 id="orge732385"><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-org1294c56" class="outline-3">
|
||||
<h3 id="org1294c56"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf032ec4" class="outline-3">
|
||||
<h3 id="orgf032ec4"><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-orgf18fdac" class="outline-3">
|
||||
<h3 id="orgf18fdac"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5bd0fa3" class="outline-3">
|
||||
<h3 id="org5bd0fa3"><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-orgf38ecf1" class="outline-3">
|
||||
<h3 id="orgf38ecf1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb0a0b61" class="outline-3">
|
||||
<h3 id="orgb0a0b61"><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-org5093fdf" class="outline-3">
|
||||
<h3 id="org5093fdf"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga781ec0" class="outline-3">
|
||||
<h3 id="orga781ec0"><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-org07fc91f" class="outline-2">
|
||||
<h2 id="org07fc91f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgccf8b20" class="outline-2">
|
||||
<h2 id="orgccf8b20"><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-org8a50135" class="outline-3">
|
||||
<h3 id="org8a50135"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org4df8430" class="outline-3">
|
||||
<h3 id="org4df8430"><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-orgdced5eb" class="outline-4">
|
||||
<h4 id="orgdced5eb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org53ff30d" class="outline-4">
|
||||
<h4 id="org53ff30d"><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-org3e1d4b9" class="outline-4">
|
||||
<h4 id="org3e1d4b9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc8520f6" class="outline-4">
|
||||
<h4 id="orgc8520f6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge0724b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cd3b6a" 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-orgb23d295" class="outline-4">
|
||||
<h4 id="orgb23d295"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orga1b8527" class="outline-4">
|
||||
<h4 id="orga1b8527"><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-orge4ca155" class="outline-3">
|
||||
<h3 id="orge4ca155"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org045529a" class="outline-3">
|
||||
<h3 id="org045529a"><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-org3603a19" class="outline-4">
|
||||
<h4 id="org3603a19"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgda37875" class="outline-4">
|
||||
<h4 id="orgda37875"><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-org323d6bf" class="outline-4">
|
||||
<h4 id="org323d6bf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2d91f2d" class="outline-4">
|
||||
<h4 id="org2d91f2d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5f48294" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc4ec517" 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-orge4ad7fb" class="outline-4">
|
||||
<h4 id="orge4ad7fb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0c36f96" class="outline-4">
|
||||
<h4 id="org0c36f96"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -346,16 +346,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc921f0a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org58ccc26">2. Precision</a></li>
|
||||
<li><a href="#org28da2fd">3. Range</a></li>
|
||||
<li><a href="#orgdf7395d">4. Helper functions</a></li>
|
||||
<li><a href="#org776e7c8">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org3b3ff0f">2. Precision</a></li>
|
||||
<li><a href="#org3a051ce">3. Range</a></li>
|
||||
<li><a href="#orgf685941">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc921f0a" class="outline-2">
|
||||
<h2 id="orgc921f0a"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org776e7c8" class="outline-2">
|
||||
<h2 id="org776e7c8"><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
|
||||
@ -366,7 +366,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org22da4fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf146121" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -410,8 +410,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58ccc26" class="outline-2">
|
||||
<h2 id="org58ccc26"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org3b3ff0f" class="outline-2">
|
||||
<h2 id="org3b3ff0f"><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
|
||||
@ -498,8 +498,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28da2fd" class="outline-2">
|
||||
<h2 id="org28da2fd"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org3a051ce" class="outline-2">
|
||||
<h2 id="org3a051ce"><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
|
||||
@ -574,8 +574,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdf7395d" class="outline-2">
|
||||
<h2 id="orgdf7395d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf685941" class="outline-2">
|
||||
<h2 id="orgf685941"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org4b5816d">1. Context</a>
|
||||
<li><a href="#orgca51000">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6b70222">1.1. Data structure</a></li>
|
||||
<li><a href="#org2c24fe2">1.2. Access functions</a>
|
||||
<li><a href="#org3e44ec7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc073da9">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org82d837a">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org9ad2c54">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgeb740b6">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgd8d55a7">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9a593a7">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6f3f9bf">1.4. Test</a></li>
|
||||
<li><a href="#orgea843f6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgafe879e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b5816d" class="outline-2">
|
||||
<h2 id="org4b5816d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgca51000" class="outline-2">
|
||||
<h2 id="orgca51000"><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-org6b70222" class="outline-3">
|
||||
<h3 id="org6b70222"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3e44ec7" class="outline-3">
|
||||
<h3 id="org3e44ec7"><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-org2c24fe2" class="outline-3">
|
||||
<h3 id="org2c24fe2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc073da9" class="outline-3">
|
||||
<h3 id="orgc073da9"><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-org82d837a" class="outline-4">
|
||||
<h4 id="org82d837a"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgeb740b6" class="outline-4">
|
||||
<h4 id="orgeb740b6"><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-org9ad2c54" class="outline-4">
|
||||
<h4 id="org9ad2c54"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgd8d55a7" class="outline-4">
|
||||
<h4 id="orgd8d55a7"><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-org9a593a7" class="outline-3">
|
||||
<h3 id="org9a593a7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgea843f6" class="outline-3">
|
||||
<h3 id="orgea843f6"><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-org6f3f9bf" class="outline-3">
|
||||
<h3 id="org6f3f9bf"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgafe879e" class="outline-3">
|
||||
<h3 id="orgafe879e"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:30 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#orgc98d6bc">1. Headers</a></li>
|
||||
<li><a href="#org3a84619">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgf37d1e8">1. Headers</a></li>
|
||||
<li><a href="#org2a0bf81">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org0840255">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgd16572e">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2e699d3">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgcd4f159">2.1.2. API</a></li>
|
||||
<li><a href="#org0d2662a">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org82701a7">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org49c2b4e">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbe0da45">2.1.2. API</a></li>
|
||||
<li><a href="#org1d3652b">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org99eab72">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org93bd0f1">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org9363376">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42f2feb">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org02bda5a">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgb9dfa72">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org54f23e3">2.1.8. Performance</a></li>
|
||||
<li><a href="#org26d7b06">2.1.9. Tests</a></li>
|
||||
<li><a href="#orga0eea5d">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org21cc5a9">2.1.6. C sources</a></li>
|
||||
<li><a href="#org9871501">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga49d3a7">2.1.8. Performance</a></li>
|
||||
<li><a href="#org68f540c">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7862f50">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org77f7053">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf17633a">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgcf0a3f9">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga310974">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org6268d2e">3.1.2. API</a></li>
|
||||
<li><a href="#org312b39d">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orga413d4b">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf44f78a">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org01986f1">3.1.2. API</a></li>
|
||||
<li><a href="#org769cf41">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc4718f5">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orged711a5">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org43057fb">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcb24737">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3ba0212">3.1.6. C sources</a></li>
|
||||
<li><a href="#org1d01eb8">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org794aafe">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgf51a2a8">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgcd19a75">3.1.6. C sources</a></li>
|
||||
<li><a href="#org5459891">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb8b3734">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7610d25">4. Woodbury 2x2</a>
|
||||
<li><a href="#org1eaa636">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga5ddb0d">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org959336b">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org46e6d75">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org2ac5820">4.1.2. API</a></li>
|
||||
<li><a href="#org5612797">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org4fc6ccd">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orga7fac54">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org4830503">4.1.2. API</a></li>
|
||||
<li><a href="#orgb3ee9f2">4.1.3. Requirements</a></li>
|
||||
<li><a href="#orgfcf58f2">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6a767d9">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org6783f27">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce27c27">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4af180e">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgc329012">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org69a6597">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgb54ddaa">4.1.9. Tests</a></li>
|
||||
<li><a href="#org9ccad75">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4a170dc">4.1.6. C sources</a></li>
|
||||
<li><a href="#orge151ed1">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org84d494c">4.1.8. Performance</a></li>
|
||||
<li><a href="#org4e43f04">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfd57308">5. Woodbury 3x3</a>
|
||||
<li><a href="#org5e089eb">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgf818ae5">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#orgd9319d3">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf486002">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd9e27d3">5.1.2. API</a></li>
|
||||
<li><a href="#org2c2a844">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org75b2476">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2e424f9">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org22f4cc6">5.1.2. API</a></li>
|
||||
<li><a href="#org56200e7">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf9b118b">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgca6ea80">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org42e954a">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d675da">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5d33b95">5.1.6. C sources</a></li>
|
||||
<li><a href="#org6c9a953">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org73bd8ff">5.1.8. Performance</a></li>
|
||||
<li><a href="#org0918bca">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgb4e2cfb">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf5f41c6">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgdca4303">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org00983e6">5.1.8. Performance</a></li>
|
||||
<li><a href="#org8f34be2">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee83782">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orga232634">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org359ab63">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org0c52250">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgffc9b9f">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org6950622">6.1.2. API</a></li>
|
||||
<li><a href="#org1e7647a">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org74bbb65">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org83e424a">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd1fb480">6.1.2. API</a></li>
|
||||
<li><a href="#org2742b18">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgdc2000c">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org70b1a17">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org469497b">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac49123">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgda57fb6">6.1.6. C source</a></li>
|
||||
<li><a href="#org77a1db7">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org634489a">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgca0d062">6.1.9. Test</a></li>
|
||||
<li><a href="#org07616f2">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd934bdb">6.1.6. C source</a></li>
|
||||
<li><a href="#org46db77f">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2dd7e14">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgbf2782d">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7a1a9c">7. End of files</a></li>
|
||||
<li><a href="#orge2b99b6">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc98d6bc" class="outline-2">
|
||||
<h2 id="orgc98d6bc"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgf37d1e8" class="outline-2">
|
||||
<h2 id="orgf37d1e8"><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-org3a84619" class="outline-2">
|
||||
<h2 id="org3a84619"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org2a0bf81" class="outline-2">
|
||||
<h2 id="org2a0bf81"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0840255" class="outline-3">
|
||||
<h3 id="org0840255"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgd16572e" class="outline-3">
|
||||
<h3 id="orgd16572e"><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-org2e699d3" class="outline-4">
|
||||
<h4 id="org2e699d3"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org49c2b4e" class="outline-4">
|
||||
<h4 id="org49c2b4e"><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-orgcd4f159" class="outline-4">
|
||||
<h4 id="orgcd4f159"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-orgbe0da45" class="outline-4">
|
||||
<h4 id="orgbe0da45"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org351c4ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga00e77c" 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-org0d2662a" class="outline-4">
|
||||
<h4 id="org0d2662a"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org1d3652b" class="outline-4">
|
||||
<h4 id="org1d3652b"><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-org82701a7" class="outline-4">
|
||||
<h4 id="org82701a7"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org99eab72" class="outline-4">
|
||||
<h4 id="org99eab72"><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-org93bd0f1" class="outline-5">
|
||||
<h5 id="org93bd0f1"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org9363376" class="outline-5">
|
||||
<h5 id="org9363376"><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-org42f2feb" class="outline-4">
|
||||
<h4 id="org42f2feb"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orga0eea5d" class="outline-4">
|
||||
<h4 id="orga0eea5d"><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-org02bda5a" class="outline-4">
|
||||
<h4 id="org02bda5a"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org21cc5a9" class="outline-4">
|
||||
<h4 id="org21cc5a9"><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.
|
||||
@ -921,7 +921,7 @@ 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="orgb869dde"><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="orgcfb612c"><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,
|
||||
@ -997,7 +997,7 @@ 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="org3eaf66d"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org485a41f"><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>
|
||||
@ -1081,7 +1081,7 @@ 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="orgab2f58f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf4b524a"><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>
|
||||
@ -2721,14 +2721,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9dfa72" class="outline-4">
|
||||
<h4 id="orgb9dfa72"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org9871501" class="outline-4">
|
||||
<h4 id="org9871501"><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-org54f23e3" class="outline-4">
|
||||
<h4 id="org54f23e3"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orga49d3a7" class="outline-4">
|
||||
<h4 id="orga49d3a7"><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
|
||||
@ -2737,8 +2737,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org26d7b06" class="outline-4">
|
||||
<h4 id="org26d7b06"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org68f540c" class="outline-4">
|
||||
<h4 id="org68f540c"><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
|
||||
@ -2806,17 +2806,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7862f50" class="outline-2">
|
||||
<h2 id="org7862f50"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org77f7053" class="outline-2">
|
||||
<h2 id="org77f7053"><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-orgf17633a" class="outline-3">
|
||||
<h3 id="orgf17633a"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgcf0a3f9" class="outline-3">
|
||||
<h3 id="orgcf0a3f9"><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-orga310974" class="outline-4">
|
||||
<h4 id="orga310974"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf44f78a" class="outline-4">
|
||||
<h4 id="orgf44f78a"><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.
|
||||
@ -2844,10 +2844,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6268d2e" class="outline-4">
|
||||
<h4 id="org6268d2e"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org01986f1" class="outline-4">
|
||||
<h4 id="org01986f1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgceef124" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1091544" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2956,8 +2956,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org312b39d" class="outline-4">
|
||||
<h4 id="org312b39d"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org769cf41" class="outline-4">
|
||||
<h4 id="org769cf41"><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>
|
||||
@ -2974,8 +2974,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga413d4b" class="outline-4">
|
||||
<h4 id="orga413d4b"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgc4718f5" class="outline-4">
|
||||
<h4 id="orgc4718f5"><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
|
||||
@ -3091,8 +3091,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged711a5" class="outline-5">
|
||||
<h5 id="orged711a5"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org43057fb" class="outline-5">
|
||||
<h5 id="org43057fb"><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
|
||||
@ -3105,8 +3105,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb24737" class="outline-4">
|
||||
<h4 id="orgcb24737"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgf51a2a8" class="outline-4">
|
||||
<h4 id="orgf51a2a8"><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> (
|
||||
@ -3161,8 +3161,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ba0212" class="outline-4">
|
||||
<h4 id="org3ba0212"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgcd19a75" class="outline-4">
|
||||
<h4 id="orgcd19a75"><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>(
|
||||
@ -3251,7 +3251,7 @@ 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="orgd4e8cca"><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="org5176ef2"><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,
|
||||
@ -3335,7 +3335,7 @@ 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="org89e44ef"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org6e2129a"><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>
|
||||
@ -3427,7 +3427,7 @@ 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="orge93f747"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org4e0683d"><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>
|
||||
@ -5416,14 +5416,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d01eb8" class="outline-4">
|
||||
<h4 id="org1d01eb8"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org5459891" class="outline-4">
|
||||
<h4 id="org5459891"><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-org794aafe" class="outline-4">
|
||||
<h4 id="org794aafe"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgb8b3734" class="outline-4">
|
||||
<h4 id="orgb8b3734"><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
|
||||
@ -5435,17 +5435,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7610d25" class="outline-2">
|
||||
<h2 id="org7610d25"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org1eaa636" class="outline-2">
|
||||
<h2 id="org1eaa636"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga5ddb0d" class="outline-3">
|
||||
<h3 id="orga5ddb0d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org959336b" class="outline-3">
|
||||
<h3 id="org959336b"><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-org46e6d75" class="outline-4">
|
||||
<h4 id="org46e6d75"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orga7fac54" class="outline-4">
|
||||
<h4 id="orga7fac54"><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
|
||||
@ -5469,10 +5469,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ac5820" class="outline-4">
|
||||
<h4 id="org2ac5820"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org4830503" class="outline-4">
|
||||
<h4 id="org4830503"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgb11aea5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31112d3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5553,8 +5553,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5612797" class="outline-4">
|
||||
<h4 id="org5612797"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb3ee9f2" class="outline-4">
|
||||
<h4 id="orgb3ee9f2"><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>
|
||||
@ -5568,8 +5568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fc6ccd" class="outline-4">
|
||||
<h4 id="org4fc6ccd"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgfcf58f2" class="outline-4">
|
||||
<h4 id="orgfcf58f2"><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
|
||||
@ -5705,8 +5705,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a767d9" class="outline-5">
|
||||
<h5 id="org6a767d9"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org6783f27" class="outline-5">
|
||||
<h5 id="org6783f27"><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
|
||||
@ -5719,8 +5719,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce27c27" class="outline-4">
|
||||
<h4 id="orgce27c27"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org9ccad75" class="outline-4">
|
||||
<h4 id="org9ccad75"><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> (
|
||||
@ -5763,8 +5763,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4af180e" class="outline-4">
|
||||
<h4 id="org4af180e"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org4a170dc" class="outline-4">
|
||||
<h4 id="org4a170dc"><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>,
|
||||
@ -5854,7 +5854,7 @@ 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="org2bb3493"><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="org10d6f11"><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,
|
||||
@ -7804,14 +7804,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc329012" class="outline-4">
|
||||
<h4 id="orgc329012"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orge151ed1" class="outline-4">
|
||||
<h4 id="orge151ed1"><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-org69a6597" class="outline-4">
|
||||
<h4 id="org69a6597"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org84d494c" class="outline-4">
|
||||
<h4 id="org84d494c"><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
|
||||
@ -7820,8 +7820,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb54ddaa" class="outline-4">
|
||||
<h4 id="orgb54ddaa"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org4e43f04" class="outline-4">
|
||||
<h4 id="org4e43f04"><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>);
|
||||
@ -7858,17 +7858,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfd57308" class="outline-2">
|
||||
<h2 id="orgfd57308"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org5e089eb" class="outline-2">
|
||||
<h2 id="org5e089eb"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf818ae5" class="outline-3">
|
||||
<h3 id="orgf818ae5"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-orgd9319d3" class="outline-3">
|
||||
<h3 id="orgd9319d3"><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-orgf486002" class="outline-4">
|
||||
<h4 id="orgf486002"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2e424f9" class="outline-4">
|
||||
<h4 id="org2e424f9"><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
|
||||
@ -7892,10 +7892,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9e27d3" class="outline-4">
|
||||
<h4 id="orgd9e27d3"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org22f4cc6" class="outline-4">
|
||||
<h4 id="org22f4cc6"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org8e9a4d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1a5a35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7976,8 +7976,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c2a844" class="outline-4">
|
||||
<h4 id="org2c2a844"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org56200e7" class="outline-4">
|
||||
<h4 id="org56200e7"><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>
|
||||
@ -7991,8 +7991,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75b2476" class="outline-4">
|
||||
<h4 id="org75b2476"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf9b118b" class="outline-4">
|
||||
<h4 id="orgf9b118b"><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
|
||||
@ -8137,8 +8137,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca6ea80" class="outline-5">
|
||||
<h5 id="orgca6ea80"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org42e954a" class="outline-5">
|
||||
<h5 id="org42e954a"><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
|
||||
@ -8151,8 +8151,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d675da" class="outline-4">
|
||||
<h4 id="org6d675da"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgb4e2cfb" class="outline-4">
|
||||
<h4 id="orgb4e2cfb"><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> (
|
||||
@ -8195,8 +8195,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d33b95" class="outline-4">
|
||||
<h4 id="org5d33b95"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgf5f41c6" class="outline-4">
|
||||
<h4 id="orgf5f41c6"><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>,
|
||||
@ -8306,7 +8306,7 @@ 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="orgd9927b6"><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="org4d6450e"><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,
|
||||
@ -10676,14 +10676,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c9a953" class="outline-4">
|
||||
<h4 id="org6c9a953"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdca4303" class="outline-4">
|
||||
<h4 id="orgdca4303"><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-org73bd8ff" class="outline-4">
|
||||
<h4 id="org73bd8ff"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org00983e6" class="outline-4">
|
||||
<h4 id="org00983e6"><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
|
||||
@ -10692,8 +10692,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0918bca" class="outline-4">
|
||||
<h4 id="org0918bca"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org8f34be2" class="outline-4">
|
||||
<h4 id="org8f34be2"><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>);
|
||||
@ -10730,17 +10730,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgee83782" class="outline-2">
|
||||
<h2 id="orgee83782"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orga232634" class="outline-2">
|
||||
<h2 id="orga232634"><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-org359ab63" class="outline-3">
|
||||
<h3 id="org359ab63"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org0c52250" class="outline-3">
|
||||
<h3 id="org0c52250"><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-orgffc9b9f" class="outline-4">
|
||||
<h4 id="orgffc9b9f"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org83e424a" class="outline-4">
|
||||
<h4 id="org83e424a"><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
|
||||
@ -10764,10 +10764,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6950622" class="outline-4">
|
||||
<h4 id="org6950622"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgd1fb480" class="outline-4">
|
||||
<h4 id="orgd1fb480"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org7595fd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd348af4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10855,8 +10855,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e7647a" class="outline-4">
|
||||
<h4 id="org1e7647a"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org2742b18" class="outline-4">
|
||||
<h4 id="org2742b18"><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>
|
||||
@ -10871,8 +10871,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74bbb65" class="outline-4">
|
||||
<h4 id="org74bbb65"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgdc2000c" class="outline-4">
|
||||
<h4 id="orgdc2000c"><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
|
||||
@ -10951,8 +10951,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70b1a17" class="outline-5">
|
||||
<h5 id="org70b1a17"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org469497b" class="outline-5">
|
||||
<h5 id="org469497b"><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
|
||||
@ -10965,8 +10965,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac49123" class="outline-4">
|
||||
<h4 id="orgac49123"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org07616f2" class="outline-4">
|
||||
<h4 id="org07616f2"><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> (
|
||||
@ -11012,11 +11012,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda57fb6" class="outline-4">
|
||||
<h4 id="orgda57fb6"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgd934bdb" class="outline-4">
|
||||
<h4 id="orgd934bdb"><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="org7b36c43"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orga7e1b19"><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>
|
||||
@ -11420,14 +11420,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77a1db7" class="outline-4">
|
||||
<h4 id="org77a1db7"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org46db77f" class="outline-4">
|
||||
<h4 id="org46db77f"><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-org634489a" class="outline-4">
|
||||
<h4 id="org634489a"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org2dd7e14" class="outline-4">
|
||||
<h4 id="org2dd7e14"><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.
|
||||
@ -11435,8 +11435,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca0d062" class="outline-4">
|
||||
<h4 id="orgca0d062"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgbf2782d" class="outline-4">
|
||||
<h4 id="orgbf2782d"><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>);
|
||||
@ -11474,8 +11474,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc7a1a9c" class="outline-2">
|
||||
<h2 id="orgc7a1a9c"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orge2b99b6" class="outline-2">
|
||||
<h2 id="orge2b99b6"><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);
|
||||
@ -11489,7 +11489,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:30</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org58e3b92">1. CHBrClF</a>
|
||||
<li><a href="#org2a27f1e">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe9801e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6979114">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgba16f00">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org99e1760">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgd950f87">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga28f419">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org1fcc26d">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2c742f3">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b130a5">2. N2</a>
|
||||
<li><a href="#orgfce3f2f">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org795c2af">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org23dbe44">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6c342a6">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org92e2e74">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6ebd454">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org872734b">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58e3b92" class="outline-2">
|
||||
<h2 id="org58e3b92"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2a27f1e" class="outline-2">
|
||||
<h2 id="org2a27f1e"><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-orgfe9801e" class="outline-3">
|
||||
<h3 id="orgfe9801e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgd950f87" class="outline-3">
|
||||
<h3 id="orgd950f87"><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-org6979114" class="outline-3">
|
||||
<h3 id="org6979114"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orga28f419" class="outline-3">
|
||||
<h3 id="orga28f419"><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-orgba16f00" class="outline-3">
|
||||
<h3 id="orgba16f00"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org1fcc26d" class="outline-3">
|
||||
<h3 id="org1fcc26d"><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-org99e1760" class="outline-3">
|
||||
<h3 id="org99e1760"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2c742f3" class="outline-3">
|
||||
<h3 id="org2c742f3"><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-org7b130a5" class="outline-2">
|
||||
<h2 id="org7b130a5"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgfce3f2f" class="outline-2">
|
||||
<h2 id="orgfce3f2f"><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-org795c2af" class="outline-3">
|
||||
<h3 id="org795c2af"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org92e2e74" class="outline-3">
|
||||
<h3 id="org92e2e74"><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-org23dbe44" class="outline-3">
|
||||
<h3 id="org23dbe44"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org6ebd454" class="outline-3">
|
||||
<h3 id="org6ebd454"><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-org6c342a6" class="outline-3">
|
||||
<h3 id="org6c342a6"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org872734b" class="outline-3">
|
||||
<h3 id="org872734b"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org0fa26e7">1. Local functions</a>
|
||||
<li><a href="#org25b83da">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd23abd">1.1. Open file</a></li>
|
||||
<li><a href="#org23dbee9">1.2. Electron</a></li>
|
||||
<li><a href="#orgc383d3d">1.3. Nucleus</a>
|
||||
<li><a href="#org13dbcce">1.1. Open file</a></li>
|
||||
<li><a href="#orgcb0d4dd">1.2. Electron</a></li>
|
||||
<li><a href="#org65dad73">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf5f220">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org973e654">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge20fa6a">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org0b61827">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org5c77979">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org3ed28f5">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7fc325">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orga60325b">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org722d0da">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3844db9">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4d1046e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9bfd880">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org00c8d89">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org6590819">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgfe4bc99">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgd473dbf">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgcdfd4a9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgdc95fb7">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge9a1640">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org3f277c2">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org05f8bb1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org3a3d370">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org2015b65">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org7abd86d">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org197d57b">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org0f237cd">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgdfb3246">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7b19a08">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0d4cacc">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8d71b58">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org57ac0bd">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org24b768e">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgf4886f0">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org0b07078">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org880795a">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge69dddc">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfb487c6">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org06ebd98">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgb790d4d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgbfaf8c6">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgf6775fa">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge988f2f">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org01258d8">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgacd09ea">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf2c77cb">2. Read everything</a></li>
|
||||
<li><a href="#orga1330db">3. Test</a>
|
||||
<li><a href="#org8223a25">2. Read everything</a></li>
|
||||
<li><a href="#org8589fe1">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd4f71ff">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org274a2fe">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgc64c54a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgb69f9a4">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgc077d40">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orged08a33">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge103954">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org26da7b6">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-org0fa26e7" class="outline-2">
|
||||
<h2 id="org0fa26e7"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org25b83da" class="outline-2">
|
||||
<h2 id="org25b83da"><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-orgcd23abd" class="outline-3">
|
||||
<h3 id="orgcd23abd"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org13dbcce" class="outline-3">
|
||||
<h3 id="org13dbcce"><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-org23dbee9" class="outline-3">
|
||||
<h3 id="org23dbee9"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgcb0d4dd" class="outline-3">
|
||||
<h3 id="orgcb0d4dd"><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-orgc383d3d" class="outline-3">
|
||||
<h3 id="orgc383d3d"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org65dad73" class="outline-3">
|
||||
<h3 id="org65dad73"><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-orgbf5f220" class="outline-4">
|
||||
<h4 id="orgbf5f220"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org0b61827" class="outline-4">
|
||||
<h4 id="org0b61827"><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-org973e654" class="outline-4">
|
||||
<h4 id="org973e654"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org5c77979" class="outline-4">
|
||||
<h4 id="org5c77979"><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-orge20fa6a" class="outline-4">
|
||||
<h4 id="orge20fa6a"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org3ed28f5" class="outline-4">
|
||||
<h4 id="org3ed28f5"><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-orga7fc325" class="outline-3">
|
||||
<h3 id="orga7fc325"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orga60325b" class="outline-3">
|
||||
<h3 id="orga60325b"><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-org722d0da" class="outline-4">
|
||||
<h4 id="org722d0da"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org2015b65" class="outline-4">
|
||||
<h4 id="org2015b65"><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-org3844db9" class="outline-4">
|
||||
<h4 id="org3844db9"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org7abd86d" class="outline-4">
|
||||
<h4 id="org7abd86d"><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-org4d1046e" class="outline-4">
|
||||
<h4 id="org4d1046e"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org197d57b" class="outline-4">
|
||||
<h4 id="org197d57b"><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-org9bfd880" class="outline-4">
|
||||
<h4 id="org9bfd880"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org0f237cd" class="outline-4">
|
||||
<h4 id="org0f237cd"><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> = 0LL;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00c8d89" class="outline-4">
|
||||
<h4 id="org00c8d89"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgdfb3246" class="outline-4">
|
||||
<h4 id="orgdfb3246"><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-org6590819" class="outline-4">
|
||||
<h4 id="org6590819"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org7b19a08" class="outline-4">
|
||||
<h4 id="org7b19a08"><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-orgfe4bc99" class="outline-4">
|
||||
<h4 id="orgfe4bc99"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org0d4cacc" class="outline-4">
|
||||
<h4 id="org0d4cacc"><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-orgd473dbf" class="outline-4">
|
||||
<h4 id="orgd473dbf"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org8d71b58" class="outline-4">
|
||||
<h4 id="org8d71b58"><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">{
|
||||
@ -1068,8 +1068,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdfd4a9" class="outline-4">
|
||||
<h4 id="orgcdfd4a9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org57ac0bd" class="outline-4">
|
||||
<h4 id="org57ac0bd"><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">{
|
||||
@ -1149,8 +1149,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc95fb7" class="outline-4">
|
||||
<h4 id="orgdc95fb7"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org24b768e" class="outline-4">
|
||||
<h4 id="org24b768e"><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">{
|
||||
@ -1195,8 +1195,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9a1640" class="outline-4">
|
||||
<h4 id="orge9a1640"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgf4886f0" class="outline-4">
|
||||
<h4 id="orgf4886f0"><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">{
|
||||
@ -1241,8 +1241,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f277c2" class="outline-4">
|
||||
<h4 id="org3f277c2"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org0b07078" class="outline-4">
|
||||
<h4 id="org0b07078"><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">{
|
||||
@ -1287,8 +1287,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05f8bb1" class="outline-4">
|
||||
<h4 id="org05f8bb1"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org880795a" class="outline-4">
|
||||
<h4 id="org880795a"><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">{
|
||||
@ -1333,8 +1333,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a3d370" class="outline-4">
|
||||
<h4 id="org3a3d370"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orge69dddc" class="outline-4">
|
||||
<h4 id="orge69dddc"><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">{
|
||||
@ -1389,8 +1389,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfb487c6" class="outline-3">
|
||||
<h3 id="orgfb487c6"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org06ebd98" class="outline-3">
|
||||
<h3 id="org06ebd98"><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.
|
||||
@ -1416,8 +1416,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb790d4d" class="outline-4">
|
||||
<h4 id="orgb790d4d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgf6775fa" class="outline-4">
|
||||
<h4 id="orgf6775fa"><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;
|
||||
@ -1440,8 +1440,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfaf8c6" class="outline-4">
|
||||
<h4 id="orgbfaf8c6"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge988f2f" class="outline-4">
|
||||
<h4 id="orge988f2f"><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">{
|
||||
@ -1490,12 +1490,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01258d8" class="outline-3">
|
||||
<h3 id="org01258d8"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgacd09ea" class="outline-3">
|
||||
<h3 id="orgacd09ea"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf2c77cb" class="outline-2">
|
||||
<h2 id="orgf2c77cb"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org8223a25" class="outline-2">
|
||||
<h2 id="org8223a25"><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>
|
||||
@ -1570,8 +1570,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1330db" class="outline-2">
|
||||
<h2 id="orga1330db"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org8589fe1" class="outline-2">
|
||||
<h2 id="org8589fe1"><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
|
||||
@ -1595,8 +1595,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4f71ff" class="outline-4">
|
||||
<h4 id="orgd4f71ff"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgc077d40" class="outline-4">
|
||||
<h4 id="orgc077d40"><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>);
|
||||
@ -1614,8 +1614,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org274a2fe" class="outline-4">
|
||||
<h4 id="org274a2fe"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orged08a33" class="outline-4">
|
||||
<h4 id="orged08a33"><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>);
|
||||
@ -1655,8 +1655,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc64c54a" class="outline-4">
|
||||
<h4 id="orgc64c54a"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orge103954" class="outline-4">
|
||||
<h4 id="orge103954"><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>);
|
||||
@ -1764,8 +1764,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb69f9a4" class="outline-4">
|
||||
<h4 id="orgb69f9a4"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org26da7b6" class="outline-4">
|
||||
<h4 id="org26da7b6"><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>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</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>
|
||||
<!-- 2023-09-12 Tue 09:29 -->
|
||||
<!-- 2023-09-12 Tue 14:42 -->
|
||||
<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="#org7ad463e">1. Verificarlo probes</a>
|
||||
<li><a href="#org93e7cf1">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgd131810">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1621b30">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org25aabf2">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2081183">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org2becc23">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge76494b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org57494c9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgfae4285">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2df3b53">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org1f841c4">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="#org2f94573">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgdec2c85">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ad463e" class="outline-2">
|
||||
<h2 id="org7ad463e"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org93e7cf1" class="outline-2">
|
||||
<h2 id="org93e7cf1"><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-orgd131810" class="outline-3">
|
||||
<h3 id="orgd131810"><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-orge76494b" class="outline-3">
|
||||
<h3 id="orge76494b"><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-org1621b30" class="outline-3">
|
||||
<h3 id="org1621b30"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org57494c9" class="outline-3">
|
||||
<h3 id="org57494c9"><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-org25aabf2" class="outline-3">
|
||||
<h3 id="org25aabf2"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgfae4285" class="outline-3">
|
||||
<h3 id="orgfae4285"><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-org2081183" class="outline-3">
|
||||
<h3 id="org2081183"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org2df3b53" class="outline-3">
|
||||
<h3 id="org2df3b53"><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-org2becc23" class="outline-3">
|
||||
<h3 id="org2becc23"><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-org1f841c4" class="outline-3">
|
||||
<h3 id="org1f841c4"><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-org2f94573" class="outline-2">
|
||||
<h2 id="org2f94573"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgdec2c85" class="outline-2">
|
||||
<h2 id="orgdec2c85"><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: 2023-09-12 Tue 09:29</p>
|
||||
<p class="date">Created: 2023-09-12 Tue 14:42</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user