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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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<!-- 2023-08-23 Wed 12:33 -->
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<!-- 2023-08-24 Thu 08:00 -->
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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: 2023-08-23 Wed 12:33</p>
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||||
<p class="date">Created: 2023-08-24 Thu 08:00</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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<!-- 2023-08-23 Wed 12:33 -->
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<!-- 2023-08-24 Thu 08:01 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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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="#orgbb9e783">1. Installing QMCkl</a>
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||||
<li><a href="#org3495c6f">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org6ad6428">1.1. Installing from the released tarball (for end users)</a></li>
|
||||
<li><a href="#org46c968b">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org34e5a2b">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orgcd712ae">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="#org7f94c94">2. Using QMCkl</a></li>
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||||
<li><a href="#orge89feb6">3. Developing in QMCkl</a>
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||||
<li><a href="#orge329fef">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgbeb934b">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orga8529d4">3.1. Literate programming</a></li>
|
||||
<li><a href="#org69825c4">3.2. Source code editing</a></li>
|
||||
<li><a href="#org8c45a9e">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org55e7465">3.4. Coding rules</a></li>
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||||
<li><a href="#org04ab97a">3.5. Design of the library</a></li>
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||||
<li><a href="#org737cb1a">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgeaae78f">3.7. Application programming interface</a></li>
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<li><a href="#org7deaae2">3.8. Global state</a></li>
|
||||
<li><a href="#org37812be">3.9. Headers</a></li>
|
||||
<li><a href="#org8390cf8">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgeb1ea3e">3.11. High-level functions</a></li>
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||||
<li><a href="#orgade7516">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org8e3d42d">3.13. Algorithms</a></li>
|
||||
<li><a href="#orgda0cef9">3.1. Literate programming</a></li>
|
||||
<li><a href="#org5a4fc23">3.2. Source code editing</a></li>
|
||||
<li><a href="#org032a534">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orga6bf8d8">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgf3a435c">3.5. Design of the library</a></li>
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||||
<li><a href="#orgd982a88">3.6. Naming conventions</a></li>
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||||
<li><a href="#org2a3dae3">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgc81e6d8">3.8. Global state</a></li>
|
||||
<li><a href="#orgc6be3d5">3.9. Headers</a></li>
|
||||
<li><a href="#orgfb1b7c6">3.10. Low-level functions</a></li>
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||||
<li><a href="#org16d3c37">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgac169e5">3.12. Numerical precision</a></li>
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<li><a href="#org47b48d6">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-orgbb9e783" class="outline-2">
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||||
<h2 id="orgbb9e783"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org3495c6f" class="outline-2">
|
||||
<h2 id="org3495c6f"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
|
||||
<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-org6ad6428" class="outline-3">
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||||
<h3 id="org6ad6428"><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-org34e5a2b" class="outline-3">
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||||
<h3 id="org34e5a2b"><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-org46c968b" class="outline-3">
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||||
<h3 id="org46c968b"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-orgcd712ae" class="outline-3">
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||||
<h3 id="orgcd712ae"><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-org7f94c94" class="outline-2">
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<h2 id="org7f94c94"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-orge329fef" class="outline-2">
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||||
<h2 id="orge329fef"><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-orge89feb6" class="outline-2">
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||||
<h2 id="orge89feb6"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgbeb934b" class="outline-2">
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||||
<h2 id="orgbeb934b"><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-orga8529d4" class="outline-3">
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<h3 id="orga8529d4"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orgda0cef9" class="outline-3">
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||||
<h3 id="orgda0cef9"><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-org69825c4" class="outline-3">
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<h3 id="org69825c4"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-org5a4fc23" class="outline-3">
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||||
<h3 id="org5a4fc23"><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-org8c45a9e" class="outline-3">
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||||
<h3 id="org8c45a9e"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org032a534" class="outline-3">
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<h3 id="org032a534"><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-org55e7465" class="outline-3">
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||||
<h3 id="org55e7465"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orga6bf8d8" class="outline-3">
|
||||
<h3 id="orga6bf8d8"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
|
||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org04ab97a" class="outline-3">
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||||
<h3 id="org04ab97a"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgf3a435c" class="outline-3">
|
||||
<h3 id="orgf3a435c"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-3-5">
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||||
<p>
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||||
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-org737cb1a" class="outline-3">
|
||||
<h3 id="org737cb1a"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgd982a88" class="outline-3">
|
||||
<h3 id="orgd982a88"><span class="section-number-3">3.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgeaae78f" class="outline-3">
|
||||
<h3 id="orgeaae78f"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org2a3dae3" class="outline-3">
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||||
<h3 id="org2a3dae3"><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-org7deaae2" class="outline-3">
|
||||
<h3 id="org7deaae2"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc81e6d8" class="outline-3">
|
||||
<h3 id="orgc81e6d8"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<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="orga8e01f5">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org5d15600">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
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QMCkl functions.
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||||
</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-org37812be" class="outline-3">
|
||||
<h3 id="org37812be"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgc6be3d5" class="outline-3">
|
||||
<h3 id="orgc6be3d5"><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-org8390cf8" class="outline-3">
|
||||
<h3 id="org8390cf8"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgfb1b7c6" class="outline-3">
|
||||
<h3 id="orgfb1b7c6"><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="#orga8e01f5"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org5d15600"><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-orgeb1ea3e" class="outline-3">
|
||||
<h3 id="orgeb1ea3e"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org16d3c37" class="outline-3">
|
||||
<h3 id="org16d3c37"><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-orgade7516" class="outline-3">
|
||||
<h3 id="orgade7516"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgac169e5" class="outline-3">
|
||||
<h3 id="orgac169e5"><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="#orga8e01f5"><code>context</code></a> variable.
|
||||
specified in the <a href="#org5d15600"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e3d42d" class="outline-3">
|
||||
<h3 id="org8e3d42d"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org47b48d6" class="outline-3">
|
||||
<h3 id="org47b48d6"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
272
qmckl_ao.html
272
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>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,61 +346,61 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2817aa0">1. Introduction</a></li>
|
||||
<li><a href="#org8d476b8">2. Context</a>
|
||||
<li><a href="#org5299cc7">1. Introduction</a></li>
|
||||
<li><a href="#org525779e">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org33484d3">2.1. Constant data</a>
|
||||
<li><a href="#orgf968a5b">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgd74e853">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org20fee71">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge1d09cf">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga2841cf">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orgdbd0beb">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8deb490">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd2774fb">2.1.2. Access functions</a>
|
||||
<li><a href="#org1e2e9cd">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9dc9363">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org1388bb0">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org33140cd">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgcb2e694">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75b3250">2.2. Computed data</a>
|
||||
<li><a href="#orgfd5571d">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org7c922d3">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org25e6f9f">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org2271494">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orgcac5deb">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org39d9fc3">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org197ff19">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d078ed">3. Radial part</a>
|
||||
<li><a href="#org2d515bf">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org645a93e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org5dbf5d8">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org57882e2">3.3. Computation of shells</a></li>
|
||||
<li><a href="#orgb0edf6f">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgdc3634f">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org745ddab">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org392e0c4">4. Polynomial part</a>
|
||||
<li><a href="#orga756948">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orge85e905">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org1185208">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org489b003">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org4c0eb98">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5426bf4">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgdf74698">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org9db228f">5.1. Values only</a>
|
||||
<li><a href="#org08d9fcb">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org0d26d6b">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb37d858">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org8ae0aa6">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#org332b83c">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#orgb298173">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org8151584">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb48a6f2">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org0cde824">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orga04032f">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orge81ebdf">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org4ace798">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org2f00d19">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgad3517c">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org3b4ffc7">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-org2817aa0" class="outline-2">
|
||||
<h2 id="org2817aa0"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org5299cc7" class="outline-2">
|
||||
<h2 id="org5299cc7"><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-org8d476b8" class="outline-2">
|
||||
<h2 id="org8d476b8"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org525779e" class="outline-2">
|
||||
<h2 id="org525779e"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org33484d3" class="outline-3">
|
||||
<h3 id="org33484d3"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgf968a5b" class="outline-3">
|
||||
<h3 id="orgf968a5b"><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="org2672d84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78a529b" 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="org7ba3b75"><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="org29a0067"><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="orge29efd1"><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="org091a7df"><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-orgd74e853" class="outline-4">
|
||||
<h4 id="orgd74e853"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org20fee71" class="outline-4">
|
||||
<h4 id="org20fee71"><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="#org8d476b8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org525779e">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1d09cf" class="outline-5">
|
||||
<h5 id="orge1d09cf"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orgdbd0beb" class="outline-5">
|
||||
<h5 id="orgdbd0beb"><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-orga2841cf" class="outline-5">
|
||||
<h5 id="orga2841cf"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org8deb490" class="outline-5">
|
||||
<h5 id="org8deb490"><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-orgd2774fb" class="outline-4">
|
||||
<h4 id="orgd2774fb"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org1e2e9cd" class="outline-4">
|
||||
<h4 id="org1e2e9cd"><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="#org8d476b8">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org525779e">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dc9363" class="outline-5">
|
||||
<h5 id="org9dc9363"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org33140cd" class="outline-5">
|
||||
<h5 id="org33140cd"><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-org1388bb0" class="outline-5">
|
||||
<h5 id="org1388bb0"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgcb2e694" class="outline-5">
|
||||
<h5 id="orgcb2e694"><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-org75b3250" class="outline-3">
|
||||
<h3 id="org75b3250"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgfd5571d" class="outline-3">
|
||||
<h3 id="orgfd5571d"><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-org7c922d3" class="outline-4">
|
||||
<h4 id="org7c922d3"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orgcac5deb" class="outline-4">
|
||||
<h4 id="orgcac5deb"><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-org25e6f9f" class="outline-4">
|
||||
<h4 id="org25e6f9f"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org39d9fc3" class="outline-4">
|
||||
<h4 id="org39d9fc3"><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-org2271494" class="outline-4">
|
||||
<h4 id="org2271494"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org197ff19" class="outline-4">
|
||||
<h4 id="org197ff19"><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="#org5dbf5d8">3.2</a>.
|
||||
See section <a href="#orgdc3634f">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org5dbf5d8">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org57882e2">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org745ddab">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org57882e2">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="#org5426bf4">5</a>.
|
||||
See section <a href="#orgdf74698">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="#org5426bf4">5</a>.
|
||||
the current coordinates. See section <a href="#orgdf74698">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4d078ed" class="outline-2">
|
||||
<h2 id="org4d078ed"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org2d515bf" class="outline-2">
|
||||
<h2 id="org2d515bf"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org645a93e" class="outline-3">
|
||||
<h3 id="org645a93e"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgb0edf6f" class="outline-3">
|
||||
<h3 id="orgb0edf6f"><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
|
||||
@ -1740,15 +1740,15 @@ Requirements:
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_gaussian_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, n, A, VGL, ldv) result(info)</span>
|
||||
<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>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> n</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(n)</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldv</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> n</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(n)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,5)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldv</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> Y(3), r2, t, u, v</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> Y(3), r2, t, u, v</span>
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
@ -1802,10 +1802,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5dbf5d8" class="outline-3">
|
||||
<h3 id="org5dbf5d8"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgdc3634f" class="outline-3">
|
||||
<h3 id="orgdc3634f"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org2fdce07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcff9b46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,10 +1964,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57882e2" class="outline-3">
|
||||
<h3 id="org57882e2"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org745ddab" class="outline-3">
|
||||
<h3 id="org745ddab"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org922edac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0e46f1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2219,8 +2219,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org392e0c4" class="outline-2">
|
||||
<h2 id="org392e0c4"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orga756948" class="outline-2">
|
||||
<h2 id="orga756948"><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-orge85e905" class="outline-3">
|
||||
<h3 id="orge85e905"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org489b003" class="outline-3">
|
||||
<h3 id="org489b003"><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="org3586c46" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd40954d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2391,8 +2391,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1185208" class="outline-3">
|
||||
<h3 id="org1185208"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org4c0eb98" class="outline-3">
|
||||
<h3 id="org4c0eb98"><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="orgf0ca926" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org42bfed1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2603,19 +2603,19 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
X, R, lmax, n, L, ldl, VGL, ldv) <span style="color: #a020f0;">result</span>(info)
|
||||
<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>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lmax</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> n</span>
|
||||
<span style="color: #228b22;">integer</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldl</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldv</span>
|
||||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(3), R(3)</span>
|
||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lmax</span>
|
||||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> n</span>
|
||||
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
||||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldl</span>
|
||||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)</span>
|
||||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldv</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> a,b,c,d</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> Y(3)</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> pows(-2:lmax,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> Y(3)</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> pows(-2:lmax,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> xy, yz, xz</span>
|
||||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> da, db, dc, dd</span>
|
||||
|
||||
@ -2648,8 +2648,13 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (lmax == 0) <span style="color: #a020f0;">then</span>
|
||||
VGL(1,1) = 1.d0
|
||||
VGL(2:5,1) = 0.d0
|
||||
l(1:3,1) = 0
|
||||
VGL(2,1) = 0.d0
|
||||
VGL(3,1) = 0.d0
|
||||
VGL(4,1) = 0.d0
|
||||
VGL(5,1) = 0.d0
|
||||
l(1,1) = 0
|
||||
l(2,1) = 0
|
||||
l(3,1) = 0
|
||||
n=1
|
||||
<span style="color: #a020f0;">else if</span> (lmax > 0) <span style="color: #a020f0;">then</span>
|
||||
pows(-2:0,1:3) = 1.d0
|
||||
@ -2660,23 +2665,19 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
VGL(1:5,1:4) = 0.d0
|
||||
l (1:3,1:4) = 0
|
||||
|
||||
VGL(1 ,1 ) = 1.d0
|
||||
VGL(1:5,2:4) = 0.d0
|
||||
|
||||
l (1,2) = 1
|
||||
VGL(1,1) = 1.d0
|
||||
VGL(1,2) = pows(1,1)
|
||||
VGL(2,2) = 1.d0
|
||||
|
||||
l (2,3) = 1
|
||||
VGL(1,3) = pows(1,2)
|
||||
VGL(3,3) = 1.d0
|
||||
|
||||
l (3,4) = 1
|
||||
VGL(1,4) = pows(1,3)
|
||||
VGL(4,4) = 1.d0
|
||||
|
||||
l (1:3,1:4) = 0
|
||||
l (1,2) = 1
|
||||
l (2,3) = 1
|
||||
l (3,4) = 1
|
||||
|
||||
n=4
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
@ -3216,18 +3217,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5426bf4" class="outline-2">
|
||||
<h2 id="org5426bf4"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgdf74698" class="outline-2">
|
||||
<h2 id="orgdf74698"><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-org9db228f" class="outline-3">
|
||||
<h3 id="org9db228f"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-org08d9fcb" class="outline-3">
|
||||
<h3 id="org08d9fcb"><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-org0d26d6b" class="outline-4">
|
||||
<h4 id="org0d26d6b"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org332b83c" class="outline-4">
|
||||
<h4 id="org332b83c"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org9266bf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4cc7b2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3463,10 +3464,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb37d858" class="outline-4">
|
||||
<h4 id="orgb37d858"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgb298173" class="outline-4">
|
||||
<h4 id="orgb298173"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org072b88f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga3a229f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3624,8 +3625,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ae0aa6" class="outline-4">
|
||||
<h4 id="org8ae0aa6"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org8151584" class="outline-4">
|
||||
<h4 id="org8151584"><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> (
|
||||
@ -3674,14 +3675,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb48a6f2" class="outline-3">
|
||||
<h3 id="orgb48a6f2"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org0cde824" class="outline-3">
|
||||
<h3 id="org0cde824"><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-orga04032f" class="outline-4">
|
||||
<h4 id="orga04032f"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org2f00d19" class="outline-4">
|
||||
<h4 id="org2f00d19"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="orgf03f63e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb41351" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3873,6 +3874,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
e_coord(1) = coord(ipoint,1)
|
||||
e_coord(2) = coord(ipoint,2)
|
||||
e_coord(3) = coord(ipoint,3)
|
||||
ao_vgl(:,:,ipoint) = 0.d0
|
||||
<span style="color: #a020f0;">do</span> inucl=1,nucl_num
|
||||
n_coord(1) = nucl_coord(inucl,1)
|
||||
n_coord(2) = nucl_coord(inucl,2)
|
||||
@ -3946,10 +3948,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge81ebdf" class="outline-4">
|
||||
<h4 id="orge81ebdf"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgad3517c" class="outline-4">
|
||||
<h4 id="orgad3517c"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgb64c481" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3100c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4108,8 +4110,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4ace798" class="outline-4">
|
||||
<h4 id="org4ace798"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org3b4ffc7" class="outline-4">
|
||||
<h4 id="org3b4ffc7"><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> (
|
||||
@ -4161,7 +4163,7 @@ 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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -346,56 +346,56 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org21a8651">-</a></li>
|
||||
<li><a href="#org93b0745">1. Data types</a>
|
||||
<li><a href="#org55c816e">-</a></li>
|
||||
<li><a href="#org8a324bc">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org6a78bd9">1.1. Vector</a></li>
|
||||
<li><a href="#org59ab620">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd0db66a">1.3. Tensor</a></li>
|
||||
<li><a href="#org8f8e6a6">1.4. Reshaping</a>
|
||||
<li><a href="#org77a4170">1.1. Vector</a></li>
|
||||
<li><a href="#org010f4f9">1.2. Matrix</a></li>
|
||||
<li><a href="#org7ae20b6">1.3. Tensor</a></li>
|
||||
<li><a href="#orgfe10c98">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org59a3137">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org1e0d99e">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org440b45f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgc17d5b7">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org00bc456">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgb3f1cfe">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orgae8370e">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga33811b">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#orgb15ebe2">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org81c93aa">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orga1f3c54">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org694874b">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge071063">1.5. Access macros</a></li>
|
||||
<li><a href="#orgaa17aac">1.6. Set all elements</a>
|
||||
<li><a href="#org7e6ae60">1.5. Access macros</a></li>
|
||||
<li><a href="#orgdf89198">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#org2b7a53a">1.6.1. Vector</a></li>
|
||||
<li><a href="#org0b16dac">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org24d711f">1.6.3. Tensor</a></li>
|
||||
<li><a href="#orgda97c90">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgeca0aa4">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org621b795">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc8a3747">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgfa0ade4">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org37ec5a4">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org8e61457">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org666aa77">2. Matrix operations</a>
|
||||
<li><a href="#org87be379">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org1b78ece">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org5d3627a">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org0a3995f">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org17cdb32">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org353f861">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org9eea5cb">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org50316f1">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org073a091">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org9b62111">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org743a862">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org0e63e6c">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgbdb8bba">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58bea8f">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgec4271b">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org676d700">3. Utilities</a></li>
|
||||
<li><a href="#orgc280d62">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21a8651" class="outline-2">
|
||||
<h2 id="org21a8651">-</h2>
|
||||
<div class="outline-text-2" id="text-org21a8651">
|
||||
<div id="outline-container-org55c816e" class="outline-2">
|
||||
<h2 id="org55c816e">-</h2>
|
||||
<div class="outline-text-2" id="text-org55c816e">
|
||||
<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-org93b0745" class="outline-2">
|
||||
<h2 id="org93b0745"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org8a324bc" class="outline-2">
|
||||
<h2 id="org8a324bc"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6a78bd9" class="outline-3">
|
||||
<h3 id="org6a78bd9"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org77a4170" class="outline-3">
|
||||
<h3 id="org77a4170"><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-org59ab620" class="outline-3">
|
||||
<h3 id="org59ab620"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org010f4f9" class="outline-3">
|
||||
<h3 id="org010f4f9"><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-orgd0db66a" class="outline-3">
|
||||
<h3 id="orgd0db66a"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org7ae20b6" class="outline-3">
|
||||
<h3 id="org7ae20b6"><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-org8f8e6a6" class="outline-3">
|
||||
<h3 id="org8f8e6a6"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orgfe10c98" class="outline-3">
|
||||
<h3 id="orgfe10c98"><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-org59a3137" class="outline-4">
|
||||
<h4 id="org59a3137"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orgae8370e" class="outline-4">
|
||||
<h4 id="orgae8370e"><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-org1e0d99e" class="outline-4">
|
||||
<h4 id="org1e0d99e"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orga33811b" class="outline-4">
|
||||
<h4 id="orga33811b"><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-org440b45f" class="outline-4">
|
||||
<h4 id="org440b45f"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-orgb15ebe2" class="outline-4">
|
||||
<h4 id="orgb15ebe2"><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-orgc17d5b7" class="outline-4">
|
||||
<h4 id="orgc17d5b7"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org81c93aa" class="outline-4">
|
||||
<h4 id="org81c93aa"><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-org00bc456" class="outline-4">
|
||||
<h4 id="org00bc456"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orga1f3c54" class="outline-4">
|
||||
<h4 id="orga1f3c54"><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-orgb3f1cfe" class="outline-4">
|
||||
<h4 id="orgb3f1cfe"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org694874b" class="outline-4">
|
||||
<h4 id="org694874b"><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-orge071063" class="outline-3">
|
||||
<h3 id="orge071063"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org7e6ae60" class="outline-3">
|
||||
<h3 id="org7e6ae60"><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-orgaa17aac" class="outline-3">
|
||||
<h3 id="orgaa17aac"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-orgdf89198" class="outline-3">
|
||||
<h3 id="orgdf89198"><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-org2b7a53a" class="outline-4">
|
||||
<h4 id="org2b7a53a"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-orgda97c90" class="outline-4">
|
||||
<h4 id="orgda97c90"><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-org0b16dac" class="outline-4">
|
||||
<h4 id="org0b16dac"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgeca0aa4" class="outline-4">
|
||||
<h4 id="orgeca0aa4"><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-org24d711f" class="outline-4">
|
||||
<h4 id="org24d711f"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org621b795" class="outline-4">
|
||||
<h4 id="org621b795"><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-orgc8a3747" class="outline-3">
|
||||
<h3 id="orgc8a3747"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org37ec5a4" class="outline-3">
|
||||
<h3 id="org37ec5a4"><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-orgfa0ade4" class="outline-3">
|
||||
<h3 id="orgfa0ade4"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org8e61457" class="outline-3">
|
||||
<h3 id="org8e61457"><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-org666aa77" class="outline-2">
|
||||
<h2 id="org666aa77"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org87be379" class="outline-2">
|
||||
<h2 id="org87be379"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1b78ece" class="outline-3">
|
||||
<h3 id="org1b78ece"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org9eea5cb" class="outline-3">
|
||||
<h3 id="org9eea5cb"><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="org4d57fab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcdb4b4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d3627a" class="outline-3">
|
||||
<h3 id="org5d3627a"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org50316f1" class="outline-3">
|
||||
<h3 id="org50316f1"><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="org21d9b74" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc5dc5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a3995f" class="outline-3">
|
||||
<h3 id="org0a3995f"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org073a091" class="outline-3">
|
||||
<h3 id="org073a091"><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="orgddc6692" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac20cb1" 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-org17cdb32" class="outline-3">
|
||||
<h3 id="org17cdb32"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org9b62111" class="outline-3">
|
||||
<h3 id="org9b62111"><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="org1a6c724" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b62515" 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-org353f861" class="outline-3">
|
||||
<h3 id="org353f861"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org743a862" class="outline-3">
|
||||
<h3 id="org743a862"><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="org55c5693" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10834e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e63e6c" class="outline-4">
|
||||
<h4 id="org0e63e6c"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgbdb8bba" class="outline-4">
|
||||
<h4 id="orgbdb8bba"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58bea8f" class="outline-3">
|
||||
<h3 id="org58bea8f"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgec4271b" class="outline-3">
|
||||
<h3 id="orgec4271b"><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-org676d700" class="outline-2">
|
||||
<h2 id="org676d700"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgc280d62" class="outline-2">
|
||||
<h2 id="orgc280d62"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -324,21 +324,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9f31822">1. Context handling</a>
|
||||
<li><a href="#org5945343">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6b9a55">1.1. Data structure</a></li>
|
||||
<li><a href="#org27a8b37">1.2. Creation</a></li>
|
||||
<li><a href="#org053b001">1.3. Locking</a></li>
|
||||
<li><a href="#orgaed9cdc">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1efb5ac">1.5. Destroy</a></li>
|
||||
<li><a href="#orgdb5f1f5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb920145">1.2. Creation</a></li>
|
||||
<li><a href="#org5e61d92">1.3. Locking</a></li>
|
||||
<li><a href="#org604204d">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org41cc73c">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f31822" class="outline-2">
|
||||
<h2 id="org9f31822"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org5945343" class="outline-2">
|
||||
<h2 id="org5945343"><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="org199643d"><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="org71b036b"><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-orgc6b9a55" class="outline-3">
|
||||
<h3 id="orgc6b9a55"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdb5f1f5" class="outline-3">
|
||||
<h3 id="orgdb5f1f5"><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="#org27a8b37"><code>qmckl_context_create</code></a> <a href="#org1efb5ac"><code>qmckl_context_destroy</code></a> and <a href="#orgaed9cdc"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgb920145"><code>qmckl_context_create</code></a> <a href="#org41cc73c"><code>qmckl_context_destroy</code></a> and <a href="#org604204d"><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-org27a8b37" class="outline-3">
|
||||
<h3 id="org27a8b37"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgb920145" class="outline-3">
|
||||
<h3 id="orgb920145"><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-org053b001" class="outline-3">
|
||||
<h3 id="org053b001"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5e61d92" class="outline-3">
|
||||
<h3 id="org5e61d92"><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-orgaed9cdc" class="outline-3">
|
||||
<h3 id="orgaed9cdc"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org604204d" class="outline-3">
|
||||
<h3 id="org604204d"><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-org1efb5ac" class="outline-3">
|
||||
<h3 id="org1efb5ac"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org41cc73c" class="outline-3">
|
||||
<h3 id="org41cc73c"><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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -324,32 +324,32 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2c338c6">1. Context</a>
|
||||
<li><a href="#org1eae826">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org48f5345">1.1. Data structure</a></li>
|
||||
<li><a href="#org239e6b9">1.2. Access functions</a></li>
|
||||
<li><a href="#org5985c7f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1d78318">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org3015dd3">1.5. Test</a></li>
|
||||
<li><a href="#org5575d3a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeed0c86">1.2. Access functions</a></li>
|
||||
<li><a href="#orgba61c4c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf03f110">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgc454df4">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb463f63">2. Computation</a>
|
||||
<li><a href="#org2ce190a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7f81cf8">2.1. Determinant matrix</a>
|
||||
<li><a href="#org3c851ac">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgd255d69">2.1.1. Get</a></li>
|
||||
<li><a href="#org6b3cf62">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf9c3ab6">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org5f321be">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org4e8db49">2.1.5. Test</a></li>
|
||||
<li><a href="#orgd58d354">2.1.1. Get</a></li>
|
||||
<li><a href="#org88e6a61">2.1.2. Provide</a></li>
|
||||
<li><a href="#org4a4afa5">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org09dc2b0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org8279f33">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70a3a62">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org30982dd">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orge3502cf">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb14eb16">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgcc4bf01">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb57d51e">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org7e6d28b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd9bd2bf">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc8e8de5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgce2a47a">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-org2c338c6" class="outline-2">
|
||||
<h2 id="org2c338c6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1eae826" class="outline-2">
|
||||
<h2 id="org1eae826"><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-org48f5345" class="outline-3">
|
||||
<h3 id="org48f5345"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5575d3a" class="outline-3">
|
||||
<h3 id="org5575d3a"><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-org239e6b9" class="outline-3">
|
||||
<h3 id="org239e6b9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgeed0c86" class="outline-3">
|
||||
<h3 id="orgeed0c86"><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-org5985c7f" class="outline-3">
|
||||
<h3 id="org5985c7f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgba61c4c" class="outline-3">
|
||||
<h3 id="orgba61c4c"><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-org1d78318" class="outline-3">
|
||||
<h3 id="org1d78318"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgf03f110" class="outline-3">
|
||||
<h3 id="orgf03f110"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org3015dd3" class="outline-3">
|
||||
<h3 id="org3015dd3"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgc454df4" class="outline-3">
|
||||
<h3 id="orgc454df4"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb463f63" class="outline-2">
|
||||
<h2 id="orgb463f63"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2ce190a" class="outline-2">
|
||||
<h2 id="org2ce190a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org7f81cf8" class="outline-3">
|
||||
<h3 id="org7f81cf8"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org3c851ac" class="outline-3">
|
||||
<h3 id="org3c851ac"><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-orgd255d69" class="outline-4">
|
||||
<h4 id="orgd255d69"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd58d354" class="outline-4">
|
||||
<h4 id="orgd58d354"><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-org6b3cf62" class="outline-4">
|
||||
<h4 id="org6b3cf62"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org88e6a61" class="outline-4">
|
||||
<h4 id="org88e6a61"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9c3ab6" class="outline-4">
|
||||
<h4 id="orgf9c3ab6"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org4a4afa5" class="outline-4">
|
||||
<h4 id="org4a4afa5"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orge1eb499" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1b3a4c" 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-org5f321be" class="outline-4">
|
||||
<h4 id="org5f321be"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org09dc2b0" class="outline-4">
|
||||
<h4 id="org09dc2b0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org1b8c88a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org10651ca" 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-org4e8db49" class="outline-4">
|
||||
<h4 id="org4e8db49"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org8279f33" class="outline-4">
|
||||
<h4 id="org8279f33"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70a3a62" class="outline-3">
|
||||
<h3 id="org70a3a62"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org30982dd" class="outline-3">
|
||||
<h3 id="org30982dd"><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-orge3502cf" class="outline-4">
|
||||
<h4 id="orge3502cf"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7e6d28b" class="outline-4">
|
||||
<h4 id="org7e6d28b"><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-orgb14eb16" class="outline-4">
|
||||
<h4 id="orgb14eb16"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd9bd2bf" class="outline-4">
|
||||
<h4 id="orgd9bd2bf"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc4bf01" class="outline-4">
|
||||
<h4 id="orgcc4bf01"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgc8e8de5" class="outline-4">
|
||||
<h4 id="orgc8e8de5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2efa4a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge18f531" 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-orgb57d51e" class="outline-4">
|
||||
<h4 id="orgb57d51e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgce2a47a" class="outline-4">
|
||||
<h4 id="orgce2a47a"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org38c818b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcf824b8" 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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -346,54 +346,54 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orged5c0d7">1. Squared distance</a>
|
||||
<li><a href="#org14c94ed">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga80bc43">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org7033e16">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcd8584e">1.1.1. Performance</a></li>
|
||||
<li><a href="#org04b6488">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge7b656e">2. Distance</a>
|
||||
<li><a href="#org4b8dea1">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga57d252">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org6941535">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org791e4b3">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org507af92">2.1.2. C header</a></li>
|
||||
<li><a href="#orge3b59f6">2.1.3. Source</a></li>
|
||||
<li><a href="#org41c1a26">2.1.4. Performance</a></li>
|
||||
<li><a href="#org15c684a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge0a8ca0">2.1.2. C header</a></li>
|
||||
<li><a href="#orga2b756d">2.1.3. Source</a></li>
|
||||
<li><a href="#org88cb226">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb1a1b04">3. Rescaled Distance</a>
|
||||
<li><a href="#org038ffde">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga2f80cc">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org9cd76cb">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcaa8d85">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4669dde">3.1.2. C header</a></li>
|
||||
<li><a href="#org74225f3">3.1.3. Source</a></li>
|
||||
<li><a href="#orgd46b278">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgda69f7b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd586be1">3.1.2. C header</a></li>
|
||||
<li><a href="#org369ea42">3.1.3. Source</a></li>
|
||||
<li><a href="#orga68d67c">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org230f1f8">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org4969cd8">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb0f3c9">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org3b823d4">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged5c0d7" class="outline-2">
|
||||
<h2 id="orged5c0d7"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org14c94ed" class="outline-2">
|
||||
<h2 id="org14c94ed"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga80bc43" class="outline-3">
|
||||
<h3 id="orga80bc43"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org7033e16" class="outline-3">
|
||||
<h3 id="org7033e16"><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="org633d228" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga12d5f1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -672,8 +672,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd8584e" class="outline-4">
|
||||
<h4 id="orgcd8584e"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org04b6488" class="outline-4">
|
||||
<h4 id="org04b6488"><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-orge7b656e" class="outline-2">
|
||||
<h2 id="orge7b656e"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org4b8dea1" class="outline-2">
|
||||
<h2 id="org4b8dea1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga57d252" class="outline-3">
|
||||
<h3 id="orga57d252"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org6941535" class="outline-3">
|
||||
<h3 id="org6941535"><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="orgc075ac7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb37aca4" 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-org791e4b3" class="outline-4">
|
||||
<h4 id="org791e4b3"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org15c684a" class="outline-4">
|
||||
<h4 id="org15c684a"><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-org507af92" class="outline-4">
|
||||
<h4 id="org507af92"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge0a8ca0" class="outline-4">
|
||||
<h4 id="orge0a8ca0"><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-orge3b59f6" class="outline-4">
|
||||
<h4 id="orge3b59f6"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga2b756d" class="outline-4">
|
||||
<h4 id="orga2b756d"><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-org41c1a26" class="outline-4">
|
||||
<h4 id="org41c1a26"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org88cb226" class="outline-4">
|
||||
<h4 id="org88cb226"><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-orgb1a1b04" class="outline-2">
|
||||
<h2 id="orgb1a1b04"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org038ffde" class="outline-2">
|
||||
<h2 id="org038ffde"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga2f80cc" class="outline-3">
|
||||
<h3 id="orga2f80cc"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org9cd76cb" class="outline-3">
|
||||
<h3 id="org9cd76cb"><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="org8299586" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf732faf" 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-orgcaa8d85" class="outline-4">
|
||||
<h4 id="orgcaa8d85"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgda69f7b" class="outline-4">
|
||||
<h4 id="orgda69f7b"><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-org4669dde" class="outline-4">
|
||||
<h4 id="org4669dde"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd586be1" class="outline-4">
|
||||
<h4 id="orgd586be1"><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-org74225f3" class="outline-4">
|
||||
<h4 id="org74225f3"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org369ea42" class="outline-4">
|
||||
<h4 id="org369ea42"><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-orgd46b278" class="outline-4">
|
||||
<h4 id="orgd46b278"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga68d67c" class="outline-4">
|
||||
<h4 id="orga68d67c"><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-org230f1f8" class="outline-2">
|
||||
<h2 id="org230f1f8"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org4969cd8" class="outline-2">
|
||||
<h2 id="org4969cd8"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgeb0f3c9" class="outline-3">
|
||||
<h3 id="orgeb0f3c9"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org3b823d4" class="outline-3">
|
||||
<h3 id="org3b823d4"><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="org52553ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7325d3a" 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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -346,59 +346,59 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc46b350">1. Context</a>
|
||||
<li><a href="#orgd7e53cf">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0f7c33e">1.1. Data structure</a></li>
|
||||
<li><a href="#org6137e98">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org06d571c">1.3. Access functions</a>
|
||||
<li><a href="#orgd6769f0">1.1. Data structure</a></li>
|
||||
<li><a href="#org9056d9a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd93147c">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1512f4">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge8876c1">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org68d8ae7">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org66077c0">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org1e8d636">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#orgaa4200d">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org641ac1f">1.4. Test</a></li>
|
||||
<li><a href="#org29b97ac">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40ee69c">2. Computation</a>
|
||||
<li><a href="#org5b2457b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org522b574">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgc94af32">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd772ca7">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc48c706">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0757731">2.1.3. Test</a></li>
|
||||
<li><a href="#orgbbeec7b">2.1.1. Get</a></li>
|
||||
<li><a href="#orgfc237da">2.1.2. Compute</a></li>
|
||||
<li><a href="#org210342b">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfe2ba57">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org6e94e0b">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org4a62969">2.2.1. Get</a></li>
|
||||
<li><a href="#org544203e">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcc2a331">2.2.3. Test</a></li>
|
||||
<li><a href="#org9871e68">2.2.1. Get</a></li>
|
||||
<li><a href="#org2bbe0ee">2.2.2. Compute</a></li>
|
||||
<li><a href="#org4877968">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga6ec00f">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org7934d56">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga040c6e">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb0e3706">2.3.2. Compute</a></li>
|
||||
<li><a href="#org19f4474">2.3.3. Test</a></li>
|
||||
<li><a href="#org35c8e2d">2.3.1. Get</a></li>
|
||||
<li><a href="#org49b46bc">2.3.2. Compute</a></li>
|
||||
<li><a href="#org527c30c">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7049eaf">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#orgd76c3c7">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org90907e7">2.4.1. Get</a></li>
|
||||
<li><a href="#org85390a7">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0a444df">2.4.3. Test</a></li>
|
||||
<li><a href="#org8f7cc0b">2.4.1. Get</a></li>
|
||||
<li><a href="#org4274044">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9f30f0a">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50451e4">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org290eb4c">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc46b350" class="outline-2">
|
||||
<h2 id="orgc46b350"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd7e53cf" class="outline-2">
|
||||
<h2 id="orgd7e53cf"><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-org0f7c33e" class="outline-3">
|
||||
<h3 id="org0f7c33e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd6769f0" class="outline-3">
|
||||
<h3 id="orgd6769f0"><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-org6137e98" class="outline-3">
|
||||
<h3 id="org6137e98"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9056d9a" class="outline-3">
|
||||
<h3 id="org9056d9a"><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-org06d571c" class="outline-3">
|
||||
<h3 id="org06d571c"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgd93147c" class="outline-3">
|
||||
<h3 id="orgd93147c"><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-orgb1512f4" class="outline-4">
|
||||
<h4 id="orgb1512f4"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org66077c0" class="outline-4">
|
||||
<h4 id="org66077c0"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8876c1" class="outline-4">
|
||||
<h4 id="orge8876c1"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org1e8d636" class="outline-4">
|
||||
<h4 id="org1e8d636"><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-org68d8ae7" class="outline-4">
|
||||
<h4 id="org68d8ae7"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgaa4200d" class="outline-4">
|
||||
<h4 id="orgaa4200d"><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-org641ac1f" class="outline-3">
|
||||
<h3 id="org641ac1f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org29b97ac" class="outline-3">
|
||||
<h3 id="org29b97ac"><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-org40ee69c" class="outline-2">
|
||||
<h2 id="org40ee69c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5b2457b" class="outline-2">
|
||||
<h2 id="org5b2457b"><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-org522b574" class="outline-3">
|
||||
<h3 id="org522b574"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgc94af32" class="outline-3">
|
||||
<h3 id="orgc94af32"><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-orgd772ca7" class="outline-4">
|
||||
<h4 id="orgd772ca7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbbeec7b" class="outline-4">
|
||||
<h4 id="orgbbeec7b"><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-orgc48c706" class="outline-4">
|
||||
<h4 id="orgc48c706"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfc237da" class="outline-4">
|
||||
<h4 id="orgfc237da"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgef2e3d5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc3d0b98" 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-org0757731" class="outline-4">
|
||||
<h4 id="org0757731"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org210342b" class="outline-4">
|
||||
<h4 id="org210342b"><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-orgfe2ba57" class="outline-3">
|
||||
<h3 id="orgfe2ba57"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org6e94e0b" class="outline-3">
|
||||
<h3 id="org6e94e0b"><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-org4a62969" class="outline-4">
|
||||
<h4 id="org4a62969"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9871e68" class="outline-4">
|
||||
<h4 id="org9871e68"><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-org544203e" class="outline-4">
|
||||
<h4 id="org544203e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2bbe0ee" class="outline-4">
|
||||
<h4 id="org2bbe0ee"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8805b71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf360f95" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1160,8 +1160,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc2a331" class="outline-4">
|
||||
<h4 id="orgcc2a331"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org4877968" class="outline-4">
|
||||
<h4 id="org4877968"><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-orga6ec00f" class="outline-3">
|
||||
<h3 id="orga6ec00f"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org7934d56" class="outline-3">
|
||||
<h3 id="org7934d56"><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-orga040c6e" class="outline-4">
|
||||
<h4 id="orga040c6e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org35c8e2d" class="outline-4">
|
||||
<h4 id="org35c8e2d"><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-orgb0e3706" class="outline-4">
|
||||
<h4 id="orgb0e3706"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org49b46bc" class="outline-4">
|
||||
<h4 id="org49b46bc"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7559c87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org67797d5" 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-org19f4474" class="outline-4">
|
||||
<h4 id="org19f4474"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org527c30c" class="outline-4">
|
||||
<h4 id="org527c30c"><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-org7049eaf" class="outline-3">
|
||||
<h3 id="org7049eaf"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgd76c3c7" class="outline-3">
|
||||
<h3 id="orgd76c3c7"><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-org90907e7" class="outline-4">
|
||||
<h4 id="org90907e7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8f7cc0b" class="outline-4">
|
||||
<h4 id="org8f7cc0b"><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-org85390a7" class="outline-4">
|
||||
<h4 id="org85390a7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org4274044" class="outline-4">
|
||||
<h4 id="org4274044"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org5989917" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6edbd3f" 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-org0a444df" class="outline-4">
|
||||
<h4 id="org0a444df"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org9f30f0a" class="outline-4">
|
||||
<h4 id="org9f30f0a"><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-org50451e4" class="outline-3">
|
||||
<h3 id="org50451e4"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org290eb4c" class="outline-3">
|
||||
<h3 id="org290eb4c"><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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -324,29 +324,29 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcacb7bd">-</a></li>
|
||||
<li><a href="#org8c2325d">1. Decoding errors</a></li>
|
||||
<li><a href="#org1cc4d10">2. Data structure in context</a></li>
|
||||
<li><a href="#org2b25915">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd45f07d">4. Get the error</a></li>
|
||||
<li><a href="#org2d6b8e7">5. Failing</a></li>
|
||||
<li><a href="#orgcfc43a5">6. Last error</a>
|
||||
<li><a href="#org8cad256">-</a></li>
|
||||
<li><a href="#orgafbe7ac">1. Decoding errors</a></li>
|
||||
<li><a href="#orgfacabf6">2. Data structure in context</a></li>
|
||||
<li><a href="#orgdc703dd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgfb1f9d1">4. Get the error</a></li>
|
||||
<li><a href="#orgbf73002">5. Failing</a></li>
|
||||
<li><a href="#org4cc982d">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org302d814">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org0f232a4">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2ad3ca4">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgcb78e52">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb18ece">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#orge47d507">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcacb7bd" class="outline-2">
|
||||
<h2 id="orgcacb7bd">-</h2>
|
||||
<div class="outline-text-2" id="text-orgcacb7bd">
|
||||
<div id="outline-container-org8cad256" class="outline-2">
|
||||
<h2 id="org8cad256">-</h2>
|
||||
<div class="outline-text-2" id="text-org8cad256">
|
||||
<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="org86cc5f2"><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="org5c1622f"><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="org78956f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd7ca6a8" 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-org8c2325d" class="outline-2">
|
||||
<h2 id="org8c2325d"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgafbe7ac" class="outline-2">
|
||||
<h2 id="orgafbe7ac"><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-org1cc4d10" class="outline-2">
|
||||
<h2 id="org1cc4d10"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgfacabf6" class="outline-2">
|
||||
<h2 id="orgfacabf6"><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-org2b25915" class="outline-2">
|
||||
<h2 id="org2b25915"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgdc703dd" class="outline-2">
|
||||
<h2 id="orgdc703dd"><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-orgd45f07d" class="outline-2">
|
||||
<h2 id="orgd45f07d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgfb1f9d1" class="outline-2">
|
||||
<h2 id="orgfb1f9d1"><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-org2d6b8e7" class="outline-2">
|
||||
<h2 id="org2d6b8e7"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgbf73002" class="outline-2">
|
||||
<h2 id="orgbf73002"><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-orgcfc43a5" class="outline-2">
|
||||
<h2 id="orgcfc43a5"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org4cc982d" class="outline-2">
|
||||
<h2 id="org4cc982d"><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-org302d814" class="outline-3">
|
||||
<h3 id="org302d814"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org0f232a4" class="outline-3">
|
||||
<h3 id="org0f232a4"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ad3ca4" class="outline-2">
|
||||
<h2 id="org2ad3ca4"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgcb78e52" class="outline-2">
|
||||
<h2 id="orgcb78e52"><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-orgcb18ece" class="outline-3">
|
||||
<h3 id="orgcb18ece"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-orge47d507" class="outline-3">
|
||||
<h3 id="orge47d507"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,27 +346,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2479510">1. Python</a>
|
||||
<li><a href="#org174173e">1. Python</a>
|
||||
<ul>
|
||||
<li><a href="#org640ca9e">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
<li><a href="#org08d5e24">1.1. Check numerically that MOs are orthonormal</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb51a8d0">2. Fortran</a>
|
||||
<li><a href="#org7f98da5">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org387e3a5">2.1. Checking errors</a></li>
|
||||
<li><a href="#orga6f406e">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org27e2ce5">2.1. Checking errors</a></li>
|
||||
<li><a href="#org294b060">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2479510" class="outline-2">
|
||||
<h2 id="org2479510"><span class="section-number-2">1</span> Python</h2>
|
||||
<div id="outline-container-org174173e" class="outline-2">
|
||||
<h2 id="org174173e"><span class="section-number-2">1</span> Python</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org640ca9e" class="outline-3">
|
||||
<h3 id="org640ca9e"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div id="outline-container-org08d5e24" class="outline-3">
|
||||
<h3 id="org08d5e24"><span class="section-number-3">1.1</span> Check numerically that MOs are orthonormal</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -542,12 +542,12 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb51a8d0" class="outline-2">
|
||||
<h2 id="orgb51a8d0"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org7f98da5" class="outline-2">
|
||||
<h2 id="org7f98da5"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org387e3a5" class="outline-3">
|
||||
<h3 id="org387e3a5"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org27e2ce5" class="outline-3">
|
||||
<h3 id="org27e2ce5"><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
|
||||
@ -556,7 +556,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org904ad90"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org44f30fb"><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>
|
||||
@ -574,8 +574,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6f406e" class="outline-3">
|
||||
<h3 id="orga6f406e"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org294b060" class="outline-3">
|
||||
<h3 id="org294b060"><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
|
||||
@ -794,7 +794,7 @@ 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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -346,44 +346,44 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9448238">1. Context</a>
|
||||
<li><a href="#orgc7bbe1d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org44e8cd0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcd23568">1.2. Access functions</a></li>
|
||||
<li><a href="#orgace9997">1.1. Data structure</a></li>
|
||||
<li><a href="#org6f3363a">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org256a8af">2. Computation</a>
|
||||
<li><a href="#org61bc61d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8d8ca17">2.1. Kinetic energy</a>
|
||||
<li><a href="#org7c64898">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1b62fda">2.1.1. Get</a></li>
|
||||
<li><a href="#org7d8281b">2.1.2. Provide</a></li>
|
||||
<li><a href="#org97c9fdc">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgb1c2c3e">2.1.4. Test</a></li>
|
||||
<li><a href="#orgb4ec106">2.1.1. Get</a></li>
|
||||
<li><a href="#org4b0f3dd">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd11287e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org5dbd498">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1fb4c53">2.2. Potential energy</a>
|
||||
<li><a href="#org7ac2b48">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8f96516">2.2.1. Get</a></li>
|
||||
<li><a href="#org1666112">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3121d61">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga4a933b">2.2.4. Test</a></li>
|
||||
<li><a href="#orga6795bf">2.2.1. Get</a></li>
|
||||
<li><a href="#org135791e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org73f44e8">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org128373a">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0670564">2.3. Local energy</a>
|
||||
<li><a href="#orgf2cf4c3">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga669f56">2.3.1. Get</a></li>
|
||||
<li><a href="#org11e7290">2.3.2. Provide</a></li>
|
||||
<li><a href="#org715a6e6">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgee4fd35">2.3.4. Test</a></li>
|
||||
<li><a href="#org8e7a955">2.3.1. Get</a></li>
|
||||
<li><a href="#org81c73f9">2.3.2. Provide</a></li>
|
||||
<li><a href="#org7bce471">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org469a41b">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88f9866">2.4. Drift vector</a>
|
||||
<li><a href="#org69142a3">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgac28f63">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfc7dac1">2.4.2. Provide</a></li>
|
||||
<li><a href="#org903ad48">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org6c9a7be">2.4.4. Test</a></li>
|
||||
<li><a href="#org7d1b72c">2.4.1. Get</a></li>
|
||||
<li><a href="#orge31d02a">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgc078c8e">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orge64d4b2">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-org9448238" class="outline-2">
|
||||
<h2 id="org9448238"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc7bbe1d" class="outline-2">
|
||||
<h2 id="orgc7bbe1d"><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-org44e8cd0" class="outline-3">
|
||||
<h3 id="org44e8cd0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgace9997" class="outline-3">
|
||||
<h3 id="orgace9997"><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-orgcd23568" class="outline-3">
|
||||
<h3 id="orgcd23568"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6f3363a" class="outline-3">
|
||||
<h3 id="org6f3363a"><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-org256a8af" class="outline-2">
|
||||
<h2 id="org256a8af"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org61bc61d" class="outline-2">
|
||||
<h2 id="org61bc61d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8d8ca17" class="outline-3">
|
||||
<h3 id="org8d8ca17"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org7c64898" class="outline-3">
|
||||
<h3 id="org7c64898"><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-org1b62fda" class="outline-4">
|
||||
<h4 id="org1b62fda"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb4ec106" class="outline-4">
|
||||
<h4 id="orgb4ec106"><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-org7d8281b" class="outline-4">
|
||||
<h4 id="org7d8281b"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org4b0f3dd" class="outline-4">
|
||||
<h4 id="org4b0f3dd"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97c9fdc" class="outline-4">
|
||||
<h4 id="org97c9fdc"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgd11287e" class="outline-4">
|
||||
<h4 id="orgd11287e"><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="orgbbafb73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeab447e" 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-orgb1c2c3e" class="outline-4">
|
||||
<h4 id="orgb1c2c3e"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org5dbd498" class="outline-4">
|
||||
<h4 id="org5dbd498"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1fb4c53" class="outline-3">
|
||||
<h3 id="org1fb4c53"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org7ac2b48" class="outline-3">
|
||||
<h3 id="org7ac2b48"><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-org8f96516" class="outline-4">
|
||||
<h4 id="org8f96516"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga6795bf" class="outline-4">
|
||||
<h4 id="orga6795bf"><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-org1666112" class="outline-4">
|
||||
<h4 id="org1666112"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org135791e" class="outline-4">
|
||||
<h4 id="org135791e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3121d61" class="outline-4">
|
||||
<h4 id="org3121d61"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org73f44e8" class="outline-4">
|
||||
<h4 id="org73f44e8"><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="org634e36b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b0ea35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga4a933b" class="outline-4">
|
||||
<h4 id="orga4a933b"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org128373a" class="outline-4">
|
||||
<h4 id="org128373a"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0670564" class="outline-3">
|
||||
<h3 id="org0670564"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgf2cf4c3" class="outline-3">
|
||||
<h3 id="orgf2cf4c3"><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-orga669f56" class="outline-4">
|
||||
<h4 id="orga669f56"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org8e7a955" class="outline-4">
|
||||
<h4 id="org8e7a955"><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-org11e7290" class="outline-4">
|
||||
<h4 id="org11e7290"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org81c73f9" class="outline-4">
|
||||
<h4 id="org81c73f9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org715a6e6" class="outline-4">
|
||||
<h4 id="org715a6e6"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org7bce471" class="outline-4">
|
||||
<h4 id="org7bce471"><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="orgf2f32ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org668f23d" 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-orgee4fd35" class="outline-4">
|
||||
<h4 id="orgee4fd35"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org469a41b" class="outline-4">
|
||||
<h4 id="org469a41b"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org88f9866" class="outline-3">
|
||||
<h3 id="org88f9866"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org69142a3" class="outline-3">
|
||||
<h3 id="org69142a3"><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-orgac28f63" class="outline-4">
|
||||
<h4 id="orgac28f63"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7d1b72c" class="outline-4">
|
||||
<h4 id="org7d1b72c"><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-orgfc7dac1" class="outline-4">
|
||||
<h4 id="orgfc7dac1"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orge31d02a" class="outline-4">
|
||||
<h4 id="orge31d02a"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org903ad48" class="outline-4">
|
||||
<h4 id="org903ad48"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgc078c8e" class="outline-4">
|
||||
<h4 id="orgc078c8e"><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="org96d76df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org67765fe" 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-org6c9a7be" class="outline-4">
|
||||
<h4 id="org6c9a7be"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orge64d4b2" class="outline-4">
|
||||
<h4 id="orge64d4b2"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -324,16 +324,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6448884">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgddf5278">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orge78d488">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6dd1aec">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orgfb71109">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf5c6d21">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5fc041a">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org7dfdc17">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6448884" class="outline-2">
|
||||
<h2 id="org6448884"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgfb71109" class="outline-2">
|
||||
<h2 id="orgfb71109"><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-orgddf5278" class="outline-2">
|
||||
<h2 id="orgddf5278"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgf5c6d21" class="outline-2">
|
||||
<h2 id="orgf5c6d21"><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-orge78d488" class="outline-2">
|
||||
<h2 id="orge78d488"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org5fc041a" class="outline-2">
|
||||
<h2 id="org5fc041a"><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-org6dd1aec" class="outline-2">
|
||||
<h2 id="org6dd1aec"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org7dfdc17" class="outline-2">
|
||||
<h2 id="org7dfdc17"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</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>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,68 +346,68 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1a69f03">1. Context</a>
|
||||
<li><a href="#orgd8e4885">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7892b63">1.1. Data structure</a></li>
|
||||
<li><a href="#orge9ae04c">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org8c3b448">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org031ce4b">1.4. Access functions</a>
|
||||
<li><a href="#orge1cf5c9">1.1. Data structure</a></li>
|
||||
<li><a href="#org80882a0">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgb0377a1">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#orgf66b1e9">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4a13316">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org38b49d6">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb677f37">1.5. Update</a>
|
||||
<li><a href="#orgb1fbc9b">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org9c34168">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org508333c">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9c2f15a">2. Computation</a>
|
||||
<li><a href="#orgcad1a77">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2f13300">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org5258664">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orgc23e8f7">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgca7defe">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orga1c54dc">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc73b2d7">2.2.2. Provide</a></li>
|
||||
<li><a href="#org25e8dd6">2.2.3. Compute</a></li>
|
||||
<li><a href="#orge6cfd9e">2.2.4. HPC version</a></li>
|
||||
<li><a href="#org90b8e86">2.2.1. Get</a></li>
|
||||
<li><a href="#org16aeeef">2.2.2. Provide</a></li>
|
||||
<li><a href="#org1528a35">2.2.3. Compute</a></li>
|
||||
<li><a href="#orgbabbfd8">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf5a805">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgfdd98c5">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgb379e51">2.3.1. Get</a></li>
|
||||
<li><a href="#org9bcb9c0">2.3.2. Provide</a></li>
|
||||
<li><a href="#org343fa3d">2.3.3. Compute</a></li>
|
||||
<li><a href="#org6ca3f79">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org9adbf0f">2.3.1. Get</a></li>
|
||||
<li><a href="#orgafa53ed">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd6b4577">2.3.3. Compute</a></li>
|
||||
<li><a href="#orgb35311a">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd41867">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org88bebd1">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org36c1b8e">2.4.1. Compute</a></li>
|
||||
<li><a href="#org6cfa0f9">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org9a1db63">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgae20694">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc675eb8">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org30a7d37">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org9c763ed">2.5.1. Compute</a></li>
|
||||
<li><a href="#org2398da9">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org4bdbb25">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgabd1128">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e3ed61">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#org04517f2">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#org0d7ed4a">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#orge9966c8">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1912073">2.7. Test</a></li>
|
||||
<li><a href="#orgbd2c982">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a69f03" class="outline-2">
|
||||
<h2 id="org1a69f03"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgd8e4885" class="outline-2">
|
||||
<h2 id="orgd8e4885"><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-org7892b63" class="outline-3">
|
||||
<h3 id="org7892b63"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge1cf5c9" class="outline-3">
|
||||
<h3 id="orge1cf5c9"><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-orge9ae04c" class="outline-3">
|
||||
<h3 id="orge9ae04c"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org80882a0" class="outline-3">
|
||||
<h3 id="org80882a0"><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-org8c3b448" class="outline-3">
|
||||
<h3 id="org8c3b448"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgb0377a1" class="outline-3">
|
||||
<h3 id="orgb0377a1"><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-org031ce4b" class="outline-3">
|
||||
<h3 id="org031ce4b"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-orgf66b1e9" class="outline-3">
|
||||
<h3 id="orgf66b1e9"><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-org4a13316" class="outline-4">
|
||||
<h4 id="org4a13316"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org38b49d6" class="outline-4">
|
||||
<h4 id="org38b49d6"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb677f37" class="outline-3">
|
||||
<h3 id="orgb677f37"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgb1fbc9b" class="outline-3">
|
||||
<h3 id="orgb1fbc9b"><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-org9c34168" class="outline-4">
|
||||
<h4 id="org9c34168"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org508333c" class="outline-4">
|
||||
<h4 id="org508333c"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c2f15a" class="outline-2">
|
||||
<h2 id="org9c2f15a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcad1a77" class="outline-2">
|
||||
<h2 id="orgcad1a77"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2f13300" class="outline-3">
|
||||
<h3 id="org2f13300"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orgc23e8f7" class="outline-3">
|
||||
<h3 id="orgc23e8f7"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org5258664" class="outline-3">
|
||||
<h3 id="org5258664"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-orgca7defe" class="outline-3">
|
||||
<h3 id="orgca7defe"><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-orga1c54dc" class="outline-4">
|
||||
<h4 id="orga1c54dc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org90b8e86" class="outline-4">
|
||||
<h4 id="org90b8e86"><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-orgc73b2d7" class="outline-4">
|
||||
<h4 id="orgc73b2d7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org16aeeef" class="outline-4">
|
||||
<h4 id="org16aeeef"><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-org25e8dd6" class="outline-4">
|
||||
<h4 id="org25e8dd6"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org1528a35" class="outline-4">
|
||||
<h4 id="org1528a35"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org03b45cb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86a4bfd" 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-orge6cfd9e" class="outline-4">
|
||||
<h4 id="orge6cfd9e"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgbabbfd8" class="outline-4">
|
||||
<h4 id="orgbabbfd8"><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-orgbf5a805" class="outline-3">
|
||||
<h3 id="orgbf5a805"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgfdd98c5" class="outline-3">
|
||||
<h3 id="orgfdd98c5"><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-orgb379e51" class="outline-4">
|
||||
<h4 id="orgb379e51"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9adbf0f" class="outline-4">
|
||||
<h4 id="org9adbf0f"><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-org9bcb9c0" class="outline-4">
|
||||
<h4 id="org9bcb9c0"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgafa53ed" class="outline-4">
|
||||
<h4 id="orgafa53ed"><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-org343fa3d" class="outline-4">
|
||||
<h4 id="org343fa3d"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd6b4577" class="outline-4">
|
||||
<h4 id="orgd6b4577"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org792eb47" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7832693" 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-org6ca3f79" class="outline-4">
|
||||
<h4 id="org6ca3f79"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-orgb35311a" class="outline-4">
|
||||
<h4 id="orgb35311a"><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-orgcd41867" class="outline-3">
|
||||
<h3 id="orgcd41867"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org88bebd1" class="outline-3">
|
||||
<h3 id="org88bebd1"><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-org36c1b8e" class="outline-4">
|
||||
<h4 id="org36c1b8e"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org9a1db63" class="outline-4">
|
||||
<h4 id="org9a1db63"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org51c1096" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a6234d" 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-org6cfa0f9" class="outline-4">
|
||||
<h4 id="org6cfa0f9"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgae20694" class="outline-4">
|
||||
<h4 id="orgae20694"><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-orgc675eb8" class="outline-3">
|
||||
<h3 id="orgc675eb8"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org30a7d37" class="outline-3">
|
||||
<h3 id="org30a7d37"><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-org9c763ed" class="outline-4">
|
||||
<h4 id="org9c763ed"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org4bdbb25" class="outline-4">
|
||||
<h4 id="org4bdbb25"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="orgba27448" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaf6885c" 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-org2398da9" class="outline-4">
|
||||
<h4 id="org2398da9"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgabd1128" class="outline-4">
|
||||
<h4 id="orgabd1128"><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-org0e3ed61" class="outline-3">
|
||||
<h3 id="org0e3ed61"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-org04517f2" class="outline-3">
|
||||
<h3 id="org04517f2"><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-org0d7ed4a" class="outline-4">
|
||||
<h4 id="org0d7ed4a"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-orge9966c8" class="outline-4">
|
||||
<h4 id="orge9966c8"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1912073" class="outline-3">
|
||||
<h3 id="org1912073"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgbd2c982" class="outline-3">
|
||||
<h3 id="orgbd2c982"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -346,28 +346,28 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8d99be8">1. Context</a>
|
||||
<li><a href="#org94ca6f7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8a29e55">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdb4809f">1.2. Access functions</a></li>
|
||||
<li><a href="#org43a8bfc">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org63b6ea2">1.4. Test</a></li>
|
||||
<li><a href="#orga8351bf">1.1. Data structure</a></li>
|
||||
<li><a href="#org06c7690">1.2. Access functions</a></li>
|
||||
<li><a href="#org3132498">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8b862b8">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org653bd68">2. Computation</a>
|
||||
<li><a href="#org75ff4a2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf8b0bb9">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgf6f680e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe08aab">2.1.1. Get</a></li>
|
||||
<li><a href="#org6d103cf">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1bbf6a1">2.1.3. Test</a></li>
|
||||
<li><a href="#org3db8979">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb5fe24f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4883389">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3051a9f">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgc38262f">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org0df98e4">2.2.1. Get</a></li>
|
||||
<li><a href="#org6f8747b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga86bde0">2.2.3. Test</a></li>
|
||||
<li><a href="#org3e7be68">2.2.1. Get</a></li>
|
||||
<li><a href="#org7508663">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdd7c5f9">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-org8d99be8" class="outline-2">
|
||||
<h2 id="org8d99be8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org94ca6f7" class="outline-2">
|
||||
<h2 id="org94ca6f7"><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-org8a29e55" class="outline-3">
|
||||
<h3 id="org8a29e55"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga8351bf" class="outline-3">
|
||||
<h3 id="orga8351bf"><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-orgdb4809f" class="outline-3">
|
||||
<h3 id="orgdb4809f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org06c7690" class="outline-3">
|
||||
<h3 id="org06c7690"><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-org43a8bfc" class="outline-3">
|
||||
<h3 id="org43a8bfc"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3132498" class="outline-3">
|
||||
<h3 id="org3132498"><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-org63b6ea2" class="outline-3">
|
||||
<h3 id="org63b6ea2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org8b862b8" class="outline-3">
|
||||
<h3 id="org8b862b8"><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-org653bd68" class="outline-2">
|
||||
<h2 id="org653bd68"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org75ff4a2" class="outline-2">
|
||||
<h2 id="org75ff4a2"><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-orgf8b0bb9" class="outline-3">
|
||||
<h3 id="orgf8b0bb9"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgf6f680e" class="outline-3">
|
||||
<h3 id="orgf6f680e"><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-orgbe08aab" class="outline-4">
|
||||
<h4 id="orgbe08aab"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3db8979" class="outline-4">
|
||||
<h4 id="org3db8979"><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-org6d103cf" class="outline-4">
|
||||
<h4 id="org6d103cf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb5fe24f" class="outline-4">
|
||||
<h4 id="orgb5fe24f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6ee2714" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org49c1b6a" 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-org1bbf6a1" class="outline-4">
|
||||
<h4 id="org1bbf6a1"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4883389" class="outline-4">
|
||||
<h4 id="org4883389"><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-org3051a9f" class="outline-3">
|
||||
<h3 id="org3051a9f"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgc38262f" class="outline-3">
|
||||
<h3 id="orgc38262f"><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-org0df98e4" class="outline-4">
|
||||
<h4 id="org0df98e4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3e7be68" class="outline-4">
|
||||
<h4 id="org3e7be68"><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-org6f8747b" class="outline-4">
|
||||
<h4 id="org6f8747b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7508663" class="outline-4">
|
||||
<h4 id="org7508663"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org8b826a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org44f49a8" 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-orga86bde0" class="outline-4">
|
||||
<h4 id="orga86bde0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdd7c5f9" class="outline-4">
|
||||
<h4 id="orgdd7c5f9"><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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<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="#orgf431556">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org7fe77b3">2. Precision</a></li>
|
||||
<li><a href="#org378c016">3. Range</a></li>
|
||||
<li><a href="#org380407c">4. Helper functions</a></li>
|
||||
<li><a href="#orgef9c58d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgdf8549f">2. Precision</a></li>
|
||||
<li><a href="#org5b054a7">3. Range</a></li>
|
||||
<li><a href="#orgaa262b1">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf431556" class="outline-2">
|
||||
<h2 id="orgf431556"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgef9c58d" class="outline-2">
|
||||
<h2 id="orgef9c58d"><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="org7cff909" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a75a7a" 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-org7fe77b3" class="outline-2">
|
||||
<h2 id="org7fe77b3"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgdf8549f" class="outline-2">
|
||||
<h2 id="orgdf8549f"><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-org378c016" class="outline-2">
|
||||
<h2 id="org378c016"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org5b054a7" class="outline-2">
|
||||
<h2 id="org5b054a7"><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-org380407c" class="outline-2">
|
||||
<h2 id="org380407c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgaa262b1" class="outline-2">
|
||||
<h2 id="orgaa262b1"><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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Point</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc493bc1">1. Context</a>
|
||||
<li><a href="#org65f0c96">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2a274d">1.1. Data structure</a></li>
|
||||
<li><a href="#org8949669">1.2. Access functions</a>
|
||||
<li><a href="#org5829476">1.1. Data structure</a></li>
|
||||
<li><a href="#org3935d34">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org098b884">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org09600c0">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org9457b23">1.2.1. Number of points</a></li>
|
||||
<li><a href="#orgdde1742">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org13d15f8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org76ceb3d">1.4. Test</a></li>
|
||||
<li><a href="#orgc81dd90">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org141e978">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc493bc1" class="outline-2">
|
||||
<h2 id="orgc493bc1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org65f0c96" class="outline-2">
|
||||
<h2 id="org65f0c96"><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-orgb2a274d" class="outline-3">
|
||||
<h3 id="orgb2a274d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5829476" class="outline-3">
|
||||
<h3 id="org5829476"><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-org8949669" class="outline-3">
|
||||
<h3 id="org8949669"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3935d34" class="outline-3">
|
||||
<h3 id="org3935d34"><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-org098b884" class="outline-4">
|
||||
<h4 id="org098b884"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org9457b23" class="outline-4">
|
||||
<h4 id="org9457b23"><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-org09600c0" class="outline-4">
|
||||
<h4 id="org09600c0"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-orgdde1742" class="outline-4">
|
||||
<h4 id="orgdde1742"><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-org13d15f8" class="outline-3">
|
||||
<h3 id="org13d15f8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc81dd90" class="outline-3">
|
||||
<h3 id="orgc81dd90"><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-org76ceb3d" class="outline-3">
|
||||
<h3 id="org76ceb3d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org141e978" class="outline-3">
|
||||
<h3 id="org141e978"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -346,118 +346,118 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1fc554e">1. Headers</a></li>
|
||||
<li><a href="#org25515f9">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org82695d6">1. Headers</a></li>
|
||||
<li><a href="#org932bf37">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org419735c">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgbee4479">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2ef2f08">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org9a3417e">2.1.2. API</a></li>
|
||||
<li><a href="#orge75a62a">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org0dfa393">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgaac9150">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org8dc5f6a">2.1.2. API</a></li>
|
||||
<li><a href="#org673b4d6">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org2e8f3d0">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd57a34e">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgf8a7aa5">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org90a2224">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgda233c2">2.1.6. C sources</a></li>
|
||||
<li><a href="#org020b899">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org4b9ed67">2.1.8. Performance</a></li>
|
||||
<li><a href="#org35b8cef">2.1.9. Tests</a></li>
|
||||
<li><a href="#orgbe866a5">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7b9e2dc">2.1.6. C sources</a></li>
|
||||
<li><a href="#org1f912ca">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org3108d40">2.1.8. Performance</a></li>
|
||||
<li><a href="#org82488ad">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83f25d3">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgaef8595">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org53da756">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgf01f5cd">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org646b627">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org315fbfa">3.1.2. API</a></li>
|
||||
<li><a href="#org3b67447">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org3bb589c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org02afba5">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf61cbb2">3.1.2. API</a></li>
|
||||
<li><a href="#org4708e07">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org03bbdeb">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org77ca106">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgf1b9877">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge272e44">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org04ae47f">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgcfa0af9">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org6abf08d">3.1.8. Performance</a></li>
|
||||
<li><a href="#orgedf4c7d">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orga7b6863">3.1.6. C sources</a></li>
|
||||
<li><a href="#org11d2874">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org82c22a4">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org766561b">4. Woodbury 2x2</a>
|
||||
<li><a href="#org9ddb29f">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org97c5ab9">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#orgfb5dd9a">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf18c77e">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org5c958bf">4.1.2. API</a></li>
|
||||
<li><a href="#org00b0bfc">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org27fc263">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgfc46aeb">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org237c352">4.1.2. API</a></li>
|
||||
<li><a href="#org8aa432c">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org73cb88f">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf23a78">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org8059998">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1faeb27">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org5dec6aa">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgf203b0d">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgdc27f08">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgc3f7392">4.1.9. Tests</a></li>
|
||||
<li><a href="#org0f51597">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3e2eb0d">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgdb6531d">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org69e2adc">4.1.8. Performance</a></li>
|
||||
<li><a href="#orgba16819">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8dd0095">5. Woodbury 3x3</a>
|
||||
<li><a href="#org5702d0f">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org6b2414b">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org07fa8d0">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfb4c158">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd524eb2">5.1.2. API</a></li>
|
||||
<li><a href="#org3683fb4">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orga77c0e0">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org5ee5316">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgbcdb21a">5.1.2. API</a></li>
|
||||
<li><a href="#orgb00fb61">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org22cd3e8">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org6c8f27e">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org6366acc">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7e89ee">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org45fb3d9">5.1.6. C sources</a></li>
|
||||
<li><a href="#org957b117">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org13860fe">5.1.8. Performance</a></li>
|
||||
<li><a href="#org0959a9e">5.1.9. Tests</a></li>
|
||||
<li><a href="#org2ce5547">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3cebe8a">5.1.6. C sources</a></li>
|
||||
<li><a href="#org16af2ee">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgb11018e">5.1.8. Performance</a></li>
|
||||
<li><a href="#orga7b0d1e">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd19add7">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#orgf9e6aa0">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge4480a2">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orgf2a51c0">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga66ab2e">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb69c2b0">6.1.2. API</a></li>
|
||||
<li><a href="#org41dec8c">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org37eb375">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org11af4c5">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc4482b9">6.1.2. API</a></li>
|
||||
<li><a href="#orgd0aa480">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org6f6a2eb">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org23be58c">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org1580876">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7fb7a81">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgdedd40e">6.1.6. C source</a></li>
|
||||
<li><a href="#orgccbccc8">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org459901e">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org0ae6d66">6.1.9. Test</a></li>
|
||||
<li><a href="#orgd605b62">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org3076760">6.1.6. C source</a></li>
|
||||
<li><a href="#orgae3cf16">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgd1ec32f">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgecdff3e">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7bab897">7. End of files</a></li>
|
||||
<li><a href="#orgbe8f75f">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fc554e" class="outline-2">
|
||||
<h2 id="org1fc554e"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org82695d6" class="outline-2">
|
||||
<h2 id="org82695d6"><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-org25515f9" class="outline-2">
|
||||
<h2 id="org25515f9"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org932bf37" class="outline-2">
|
||||
<h2 id="org932bf37"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org419735c" class="outline-3">
|
||||
<h3 id="org419735c"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgbee4479" class="outline-3">
|
||||
<h3 id="orgbee4479"><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-org2ef2f08" class="outline-4">
|
||||
<h4 id="org2ef2f08"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgaac9150" class="outline-4">
|
||||
<h4 id="orgaac9150"><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-org9a3417e" class="outline-4">
|
||||
<h4 id="org9a3417e"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org8dc5f6a" class="outline-4">
|
||||
<h4 id="org8dc5f6a"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orge5cd39c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org929cf39" 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-orge75a62a" class="outline-4">
|
||||
<h4 id="orge75a62a"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org673b4d6" class="outline-4">
|
||||
<h4 id="org673b4d6"><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-org0dfa393" class="outline-4">
|
||||
<h4 id="org0dfa393"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org2e8f3d0" class="outline-4">
|
||||
<h4 id="org2e8f3d0"><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-orgd57a34e" class="outline-5">
|
||||
<h5 id="orgd57a34e"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf8a7aa5" class="outline-5">
|
||||
<h5 id="orgf8a7aa5"><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-org90a2224" class="outline-4">
|
||||
<h4 id="org90a2224"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgbe866a5" class="outline-4">
|
||||
<h4 id="orgbe866a5"><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-orgda233c2" class="outline-4">
|
||||
<h4 id="orgda233c2"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org7b9e2dc" class="outline-4">
|
||||
<h4 id="org7b9e2dc"><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="orgd8ea108"><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="orgd263733"><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="orgaaf7090"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org660cbdd"><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="org73c0c75"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org5cbbd16"><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-org020b899" class="outline-4">
|
||||
<h4 id="org020b899"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1f912ca" class="outline-4">
|
||||
<h4 id="org1f912ca"><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-org4b9ed67" class="outline-4">
|
||||
<h4 id="org4b9ed67"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org3108d40" class="outline-4">
|
||||
<h4 id="org3108d40"><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-org35b8cef" class="outline-4">
|
||||
<h4 id="org35b8cef"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org82488ad" class="outline-4">
|
||||
<h4 id="org82488ad"><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-org83f25d3" class="outline-2">
|
||||
<h2 id="org83f25d3"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgaef8595" class="outline-2">
|
||||
<h2 id="orgaef8595"><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-org53da756" class="outline-3">
|
||||
<h3 id="org53da756"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgf01f5cd" class="outline-3">
|
||||
<h3 id="orgf01f5cd"><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-org646b627" class="outline-4">
|
||||
<h4 id="org646b627"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org02afba5" class="outline-4">
|
||||
<h4 id="org02afba5"><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-org315fbfa" class="outline-4">
|
||||
<h4 id="org315fbfa"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgf61cbb2" class="outline-4">
|
||||
<h4 id="orgf61cbb2"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orge7eb001" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaa6781d" 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-org3b67447" class="outline-4">
|
||||
<h4 id="org3b67447"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org4708e07" class="outline-4">
|
||||
<h4 id="org4708e07"><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-org3bb589c" class="outline-4">
|
||||
<h4 id="org3bb589c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org03bbdeb" class="outline-4">
|
||||
<h4 id="org03bbdeb"><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-org77ca106" class="outline-5">
|
||||
<h5 id="org77ca106"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgf1b9877" class="outline-5">
|
||||
<h5 id="orgf1b9877"><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-orge272e44" class="outline-4">
|
||||
<h4 id="orge272e44"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgedf4c7d" class="outline-4">
|
||||
<h4 id="orgedf4c7d"><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-org04ae47f" class="outline-4">
|
||||
<h4 id="org04ae47f"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orga7b6863" class="outline-4">
|
||||
<h4 id="orga7b6863"><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="org28b3e07"><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="org17a2541"><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="org3533f43"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org9e82e17"><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="orgc0af3da"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org6eb12ef"><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-orgcfa0af9" class="outline-4">
|
||||
<h4 id="orgcfa0af9"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org11d2874" class="outline-4">
|
||||
<h4 id="org11d2874"><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-org6abf08d" class="outline-4">
|
||||
<h4 id="org6abf08d"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org82c22a4" class="outline-4">
|
||||
<h4 id="org82c22a4"><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-org766561b" class="outline-2">
|
||||
<h2 id="org766561b"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org9ddb29f" class="outline-2">
|
||||
<h2 id="org9ddb29f"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org97c5ab9" class="outline-3">
|
||||
<h3 id="org97c5ab9"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-orgfb5dd9a" class="outline-3">
|
||||
<h3 id="orgfb5dd9a"><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-orgf18c77e" class="outline-4">
|
||||
<h4 id="orgf18c77e"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgfc46aeb" class="outline-4">
|
||||
<h4 id="orgfc46aeb"><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-org5c958bf" class="outline-4">
|
||||
<h4 id="org5c958bf"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org237c352" class="outline-4">
|
||||
<h4 id="org237c352"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgf8416f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdc467da" 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-org00b0bfc" class="outline-4">
|
||||
<h4 id="org00b0bfc"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org8aa432c" class="outline-4">
|
||||
<h4 id="org8aa432c"><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-org27fc263" class="outline-4">
|
||||
<h4 id="org27fc263"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org73cb88f" class="outline-4">
|
||||
<h4 id="org73cb88f"><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-orgaf23a78" class="outline-5">
|
||||
<h5 id="orgaf23a78"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org8059998" class="outline-5">
|
||||
<h5 id="org8059998"><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-org1faeb27" class="outline-4">
|
||||
<h4 id="org1faeb27"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org0f51597" class="outline-4">
|
||||
<h4 id="org0f51597"><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-org5dec6aa" class="outline-4">
|
||||
<h4 id="org5dec6aa"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org3e2eb0d" class="outline-4">
|
||||
<h4 id="org3e2eb0d"><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="org5064a7a"><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="org557896b"><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-orgf203b0d" class="outline-4">
|
||||
<h4 id="orgf203b0d"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdb6531d" class="outline-4">
|
||||
<h4 id="orgdb6531d"><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-orgdc27f08" class="outline-4">
|
||||
<h4 id="orgdc27f08"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org69e2adc" class="outline-4">
|
||||
<h4 id="org69e2adc"><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-orgc3f7392" class="outline-4">
|
||||
<h4 id="orgc3f7392"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgba16819" class="outline-4">
|
||||
<h4 id="orgba16819"><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-org8dd0095" class="outline-2">
|
||||
<h2 id="org8dd0095"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org5702d0f" class="outline-2">
|
||||
<h2 id="org5702d0f"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org6b2414b" class="outline-3">
|
||||
<h3 id="org6b2414b"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org07fa8d0" class="outline-3">
|
||||
<h3 id="org07fa8d0"><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-orgfb4c158" class="outline-4">
|
||||
<h4 id="orgfb4c158"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org5ee5316" class="outline-4">
|
||||
<h4 id="org5ee5316"><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-orgd524eb2" class="outline-4">
|
||||
<h4 id="orgd524eb2"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgbcdb21a" class="outline-4">
|
||||
<h4 id="orgbcdb21a"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="orgd558b7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd8f6ece" 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-org3683fb4" class="outline-4">
|
||||
<h4 id="org3683fb4"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgb00fb61" class="outline-4">
|
||||
<h4 id="orgb00fb61"><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-orga77c0e0" class="outline-4">
|
||||
<h4 id="orga77c0e0"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org22cd3e8" class="outline-4">
|
||||
<h4 id="org22cd3e8"><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-org6c8f27e" class="outline-5">
|
||||
<h5 id="org6c8f27e"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org6366acc" class="outline-5">
|
||||
<h5 id="org6366acc"><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-orga7e89ee" class="outline-4">
|
||||
<h4 id="orga7e89ee"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org2ce5547" class="outline-4">
|
||||
<h4 id="org2ce5547"><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-org45fb3d9" class="outline-4">
|
||||
<h4 id="org45fb3d9"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org3cebe8a" class="outline-4">
|
||||
<h4 id="org3cebe8a"><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="org8cb0b48"><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="orgbd6f74f"><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-org957b117" class="outline-4">
|
||||
<h4 id="org957b117"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org16af2ee" class="outline-4">
|
||||
<h4 id="org16af2ee"><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-org13860fe" class="outline-4">
|
||||
<h4 id="org13860fe"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgb11018e" class="outline-4">
|
||||
<h4 id="orgb11018e"><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-org0959a9e" class="outline-4">
|
||||
<h4 id="org0959a9e"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orga7b0d1e" class="outline-4">
|
||||
<h4 id="orga7b0d1e"><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-orgd19add7" class="outline-2">
|
||||
<h2 id="orgd19add7"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-orgf9e6aa0" class="outline-2">
|
||||
<h2 id="orgf9e6aa0"><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-orge4480a2" class="outline-3">
|
||||
<h3 id="orge4480a2"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orgf2a51c0" class="outline-3">
|
||||
<h3 id="orgf2a51c0"><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-orga66ab2e" class="outline-4">
|
||||
<h4 id="orga66ab2e"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org11af4c5" class="outline-4">
|
||||
<h4 id="org11af4c5"><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-orgb69c2b0" class="outline-4">
|
||||
<h4 id="orgb69c2b0"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc4482b9" class="outline-4">
|
||||
<h4 id="orgc4482b9"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org10dd363" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4b264b3" 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-org41dec8c" class="outline-4">
|
||||
<h4 id="org41dec8c"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgd0aa480" class="outline-4">
|
||||
<h4 id="orgd0aa480"><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-org37eb375" class="outline-4">
|
||||
<h4 id="org37eb375"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org6f6a2eb" class="outline-4">
|
||||
<h4 id="org6f6a2eb"><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-org23be58c" class="outline-5">
|
||||
<h5 id="org23be58c"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org1580876" class="outline-5">
|
||||
<h5 id="org1580876"><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-org7fb7a81" class="outline-4">
|
||||
<h4 id="org7fb7a81"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd605b62" class="outline-4">
|
||||
<h4 id="orgd605b62"><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-orgdedd40e" class="outline-4">
|
||||
<h4 id="orgdedd40e"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org3076760" class="outline-4">
|
||||
<h4 id="org3076760"><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="orgfdfacc8"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf5a747a"><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-orgccbccc8" class="outline-4">
|
||||
<h4 id="orgccbccc8"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgae3cf16" class="outline-4">
|
||||
<h4 id="orgae3cf16"><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-org459901e" class="outline-4">
|
||||
<h4 id="org459901e"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-orgd1ec32f" class="outline-4">
|
||||
<h4 id="orgd1ec32f"><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-org0ae6d66" class="outline-4">
|
||||
<h4 id="org0ae6d66"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgecdff3e" class="outline-4">
|
||||
<h4 id="orgecdff3e"><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-org7bab897" class="outline-2">
|
||||
<h2 id="org7bab897"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-orgbe8f75f" class="outline-2">
|
||||
<h2 id="orgbe8f75f"><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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -246,27 +246,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org559a533">1. CHBrClF</a>
|
||||
<li><a href="#org2abca8a">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org88b5e91">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc00814f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org50d7610">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2fd829e">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org0f9d668">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orga505cd2">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgc0fad1c">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4f3e2e6">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e05089">2. N2</a>
|
||||
<li><a href="#org5c71b99">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org6ce742e">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org81298eb">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7389d8c">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgefc9ac9">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org750c9a3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgaaf9545">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org559a533" class="outline-2">
|
||||
<h2 id="org559a533"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2abca8a" class="outline-2">
|
||||
<h2 id="org2abca8a"><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-org88b5e91" class="outline-3">
|
||||
<h3 id="org88b5e91"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org0f9d668" class="outline-3">
|
||||
<h3 id="org0f9d668"><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-orgc00814f" class="outline-3">
|
||||
<h3 id="orgc00814f"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orga505cd2" class="outline-3">
|
||||
<h3 id="orga505cd2"><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-org50d7610" class="outline-3">
|
||||
<h3 id="org50d7610"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgc0fad1c" class="outline-3">
|
||||
<h3 id="orgc0fad1c"><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-org2fd829e" class="outline-3">
|
||||
<h3 id="org2fd829e"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4f3e2e6" class="outline-3">
|
||||
<h3 id="org4f3e2e6"><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-org6e05089" class="outline-2">
|
||||
<h2 id="org6e05089"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org5c71b99" class="outline-2">
|
||||
<h2 id="org5c71b99"><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-org6ce742e" class="outline-3">
|
||||
<h3 id="org6ce742e"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgefc9ac9" class="outline-3">
|
||||
<h3 id="orgefc9ac9"><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-org81298eb" class="outline-3">
|
||||
<h3 id="org81298eb"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org750c9a3" class="outline-3">
|
||||
<h3 id="org750c9a3"><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-org7389d8c" class="outline-3">
|
||||
<h3 id="org7389d8c"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgaaf9545" class="outline-3">
|
||||
<h3 id="orgaaf9545"><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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:33 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -324,53 +324,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdc6d4c5">1. Local functions</a>
|
||||
<li><a href="#org055b40e">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org5bdc0ce">1.1. Open file</a></li>
|
||||
<li><a href="#org49d43fa">1.2. Electron</a></li>
|
||||
<li><a href="#org1e8ed43">1.3. Nucleus</a>
|
||||
<li><a href="#org5ab2113">1.1. Open file</a></li>
|
||||
<li><a href="#org3e6ce82">1.2. Electron</a></li>
|
||||
<li><a href="#orga2ba4fe">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org05d47a1">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgee054ee">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org2b2c60f">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orge1b7a72">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org838e210">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgcaf3a65">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc445cd4">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org844782d">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org4463121">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgc2b0179">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgd4ba97d">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org2e810f4">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org52d2444">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org04e37b3">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org6089365">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org9b7c079">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org99021de">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org4fa3b8d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org04b7bcd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgbc76a81">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org77d5ac1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc56c531">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org6e22228">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org42ee2ae">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org82fe950">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf19ecb8">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgbd3c0a8">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org1b1e0b3">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org9ccdad4">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org591564b">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org485cd5a">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgd434d1c">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org219eda2">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orge5b3b62">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org390573f">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org2f8545b">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1634e4c">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orge3db15d">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org0b87952">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc0c8918">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org0af207b">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge254030">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org88c60c5">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge0e219b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf39cb96">2. Read everything</a></li>
|
||||
<li><a href="#org7d065f8">3. Test</a>
|
||||
<li><a href="#org5ebe04d">2. Read everything</a></li>
|
||||
<li><a href="#orgeb696bb">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org7ffa9bd">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orga8dbc89">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgcde1d70">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org353f4cb">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgdf5c29c">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2164058">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgb1feaae">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgd2f97af">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-orgdc6d4c5" class="outline-2">
|
||||
<h2 id="orgdc6d4c5"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org055b40e" class="outline-2">
|
||||
<h2 id="org055b40e"><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-org5bdc0ce" class="outline-3">
|
||||
<h3 id="org5bdc0ce"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org5ab2113" class="outline-3">
|
||||
<h3 id="org5ab2113"><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-org49d43fa" class="outline-3">
|
||||
<h3 id="org49d43fa"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org3e6ce82" class="outline-3">
|
||||
<h3 id="org3e6ce82"><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-org1e8ed43" class="outline-3">
|
||||
<h3 id="org1e8ed43"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orga2ba4fe" class="outline-3">
|
||||
<h3 id="orga2ba4fe"><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-org05d47a1" class="outline-4">
|
||||
<h4 id="org05d47a1"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orge1b7a72" class="outline-4">
|
||||
<h4 id="orge1b7a72"><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-orgee054ee" class="outline-4">
|
||||
<h4 id="orgee054ee"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org838e210" class="outline-4">
|
||||
<h4 id="org838e210"><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-org2b2c60f" class="outline-4">
|
||||
<h4 id="org2b2c60f"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgcaf3a65" class="outline-4">
|
||||
<h4 id="orgcaf3a65"><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-orgc445cd4" class="outline-3">
|
||||
<h3 id="orgc445cd4"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org844782d" class="outline-3">
|
||||
<h3 id="org844782d"><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-org4463121" class="outline-4">
|
||||
<h4 id="org4463121"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org6e22228" class="outline-4">
|
||||
<h4 id="org6e22228"><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-orgc2b0179" class="outline-4">
|
||||
<h4 id="orgc2b0179"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org42ee2ae" class="outline-4">
|
||||
<h4 id="org42ee2ae"><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-orgd4ba97d" class="outline-4">
|
||||
<h4 id="orgd4ba97d"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org82fe950" class="outline-4">
|
||||
<h4 id="org82fe950"><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-org2e810f4" class="outline-4">
|
||||
<h4 id="org2e810f4"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgf19ecb8" class="outline-4">
|
||||
<h4 id="orgf19ecb8"><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-org52d2444" class="outline-4">
|
||||
<h4 id="org52d2444"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgbd3c0a8" class="outline-4">
|
||||
<h4 id="orgbd3c0a8"><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-org04e37b3" class="outline-4">
|
||||
<h4 id="org04e37b3"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org1b1e0b3" class="outline-4">
|
||||
<h4 id="org1b1e0b3"><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-org6089365" class="outline-4">
|
||||
<h4 id="org6089365"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org9ccdad4" class="outline-4">
|
||||
<h4 id="org9ccdad4"><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-org9b7c079" class="outline-4">
|
||||
<h4 id="org9b7c079"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org591564b" class="outline-4">
|
||||
<h4 id="org591564b"><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-org99021de" class="outline-4">
|
||||
<h4 id="org99021de"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org485cd5a" class="outline-4">
|
||||
<h4 id="org485cd5a"><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-org4fa3b8d" class="outline-4">
|
||||
<h4 id="org4fa3b8d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgd434d1c" class="outline-4">
|
||||
<h4 id="orgd434d1c"><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-org04b7bcd" class="outline-4">
|
||||
<h4 id="org04b7bcd"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org219eda2" class="outline-4">
|
||||
<h4 id="org219eda2"><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-orgbc76a81" class="outline-4">
|
||||
<h4 id="orgbc76a81"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orge5b3b62" class="outline-4">
|
||||
<h4 id="orge5b3b62"><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-org77d5ac1" class="outline-4">
|
||||
<h4 id="org77d5ac1"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org390573f" class="outline-4">
|
||||
<h4 id="org390573f"><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-orgc56c531" class="outline-4">
|
||||
<h4 id="orgc56c531"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org2f8545b" class="outline-4">
|
||||
<h4 id="org2f8545b"><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-org1634e4c" class="outline-3">
|
||||
<h3 id="org1634e4c"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orge3db15d" class="outline-3">
|
||||
<h3 id="orge3db15d"><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-org0b87952" class="outline-4">
|
||||
<h4 id="org0b87952"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org0af207b" class="outline-4">
|
||||
<h4 id="org0af207b"><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-orgc0c8918" class="outline-4">
|
||||
<h4 id="orgc0c8918"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge254030" class="outline-4">
|
||||
<h4 id="orge254030"><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-org88c60c5" class="outline-3">
|
||||
<h3 id="org88c60c5"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge0e219b" class="outline-3">
|
||||
<h3 id="orge0e219b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf39cb96" class="outline-2">
|
||||
<h2 id="orgf39cb96"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org5ebe04d" class="outline-2">
|
||||
<h2 id="org5ebe04d"><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-org7d065f8" class="outline-2">
|
||||
<h2 id="org7d065f8"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgeb696bb" class="outline-2">
|
||||
<h2 id="orgeb696bb"><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-org7ffa9bd" class="outline-4">
|
||||
<h4 id="org7ffa9bd"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgdf5c29c" class="outline-4">
|
||||
<h4 id="orgdf5c29c"><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-orga8dbc89" class="outline-4">
|
||||
<h4 id="orga8dbc89"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2164058" class="outline-4">
|
||||
<h4 id="org2164058"><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-orgcde1d70" class="outline-4">
|
||||
<h4 id="orgcde1d70"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgb1feaae" class="outline-4">
|
||||
<h4 id="orgb1feaae"><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-org353f4cb" class="outline-4">
|
||||
<h4 id="org353f4cb"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgd2f97af" class="outline-4">
|
||||
<h4 id="orgd2f97af"><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: 2023-08-23 Wed 12:33</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-08-23 Wed 12:34 -->
|
||||
<!-- 2023-08-24 Thu 08:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -324,22 +324,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org96a2afa">1. Verificarlo probes</a>
|
||||
<li><a href="#org45ea665">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0034cb">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge132162">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgfc02820">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgdac9ada">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org4ff9094">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3ade4f1">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org12ea054">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0b14980">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org56569ec">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org638a1b1">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="#org1f90514">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org35e2473">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96a2afa" class="outline-2">
|
||||
<h2 id="org96a2afa"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org45ea665" class="outline-2">
|
||||
<h2 id="org45ea665"><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-orgc0034cb" class="outline-3">
|
||||
<h3 id="orgc0034cb"><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-org3ade4f1" class="outline-3">
|
||||
<h3 id="org3ade4f1"><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-orge132162" class="outline-3">
|
||||
<h3 id="orge132162"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org12ea054" class="outline-3">
|
||||
<h3 id="org12ea054"><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-orgfc02820" class="outline-3">
|
||||
<h3 id="orgfc02820"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org0b14980" class="outline-3">
|
||||
<h3 id="org0b14980"><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-orgdac9ada" class="outline-3">
|
||||
<h3 id="orgdac9ada"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org56569ec" class="outline-3">
|
||||
<h3 id="org56569ec"><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-org4ff9094" class="outline-3">
|
||||
<h3 id="org4ff9094"><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-org638a1b1" class="outline-3">
|
||||
<h3 id="org638a1b1"><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-org1f90514" class="outline-2">
|
||||
<h2 id="org1f90514"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org35e2473" class="outline-2">
|
||||
<h2 id="org35e2473"><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: 2023-08-23 Wed 12:34</p>
|
||||
<p class="date">Created: 2023-08-24 Thu 08:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user