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commit
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2023-09-26 Tue 15:44 -->
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<!-- 2023-09-27 Wed 14:00 -->
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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: 2023-09-26 Tue 15:44</p>
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||||
<p class="date">Created: 2023-09-27 Wed 14:00</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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||||
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||||
118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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||||
<!-- 2023-09-26 Tue 15:44 -->
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||||
<!-- 2023-09-27 Wed 14:01 -->
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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">
|
||||
<ul>
|
||||
<li><a href="#orgdf51dd4">1. Installing QMCkl</a>
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<li><a href="#org1de8057">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org555f3e3">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org3367cdd">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org5db4849">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#orged2b725">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="#org1a61b54">2. Using QMCkl</a></li>
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||||
<li><a href="#org0fbb72e">3. Developing in QMCkl</a>
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||||
<li><a href="#org49ce95d">2. Using QMCkl</a></li>
|
||||
<li><a href="#orgd76b06a">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#org743c0c2">3.1. Literate programming</a></li>
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||||
<li><a href="#org236778e">3.2. Source code editing</a></li>
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||||
<li><a href="#orgdabe929">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#org5b22d38">3.4. Coding rules</a></li>
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<li><a href="#org66c146e">3.5. Design of the library</a></li>
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<li><a href="#org86b82ee">3.6. Naming conventions</a></li>
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||||
<li><a href="#org2f2e8e3">3.7. Application programming interface</a></li>
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<li><a href="#org58f1410">3.8. Global state</a></li>
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||||
<li><a href="#orgd8bdd60">3.9. Headers</a></li>
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||||
<li><a href="#orgaeaa658">3.10. Low-level functions</a></li>
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||||
<li><a href="#org1bc33a3">3.11. High-level functions</a></li>
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||||
<li><a href="#org0d29978">3.12. Numerical precision</a></li>
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||||
<li><a href="#org25f9396">3.13. Algorithms</a></li>
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||||
<li><a href="#org43a9114">3.1. Literate programming</a></li>
|
||||
<li><a href="#org4c89194">3.2. Source code editing</a></li>
|
||||
<li><a href="#org23c4fa6">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#orgee7e955">3.4. Coding rules</a></li>
|
||||
<li><a href="#orgc6c40ef">3.5. Design of the library</a></li>
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||||
<li><a href="#orgf5d47a2">3.6. Naming conventions</a></li>
|
||||
<li><a href="#orge0dce57">3.7. Application programming interface</a></li>
|
||||
<li><a href="#orgfd4a495">3.8. Global state</a></li>
|
||||
<li><a href="#orgfac083e">3.9. Headers</a></li>
|
||||
<li><a href="#orge2e8b17">3.10. Low-level functions</a></li>
|
||||
<li><a href="#orgaa91bf2">3.11. High-level functions</a></li>
|
||||
<li><a href="#orgd03e4f3">3.12. Numerical precision</a></li>
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<li><a href="#orga40d4f5">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-orgdf51dd4" class="outline-2">
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||||
<h2 id="orgdf51dd4"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org1de8057" class="outline-2">
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||||
<h2 id="org1de8057"><span class="section-number-2">1</span> Installing QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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||||
<p>
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The latest version fo QMCkl can be downloaded
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||||
@ -384,8 +384,8 @@ The latest version fo QMCkl can be downloaded
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||||
</p>
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||||
</div>
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||||
|
||||
<div id="outline-container-org555f3e3" class="outline-3">
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<h3 id="org555f3e3"><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-org5db4849" class="outline-3">
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||||
<h3 id="org5db4849"><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-org3367cdd" class="outline-3">
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<h3 id="org3367cdd"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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<div id="outline-container-orged2b725" class="outline-3">
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||||
<h3 id="orged2b725"><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-org1a61b54" class="outline-2">
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<h2 id="org1a61b54"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org49ce95d" class="outline-2">
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<h2 id="org49ce95d"><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-org0fbb72e" class="outline-2">
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<h2 id="org0fbb72e"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-orgd76b06a" class="outline-2">
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<h2 id="orgd76b06a"><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-org743c0c2" class="outline-3">
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<h3 id="org743c0c2"><span class="section-number-3">3.1</span> Literate programming</h3>
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<div id="outline-container-org43a9114" class="outline-3">
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<h3 id="org43a9114"><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-org236778e" class="outline-3">
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<h3 id="org236778e"><span class="section-number-3">3.2</span> Source code editing</h3>
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<div id="outline-container-org4c89194" class="outline-3">
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||||
<h3 id="org4c89194"><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-orgdabe929" class="outline-3">
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<h3 id="orgdabe929"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div id="outline-container-org23c4fa6" class="outline-3">
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<h3 id="org23c4fa6"><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-org5b22d38" class="outline-3">
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||||
<h3 id="org5b22d38"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-orgee7e955" class="outline-3">
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||||
<h3 id="orgee7e955"><span class="section-number-3">3.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org66c146e" class="outline-3">
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||||
<h3 id="org66c146e"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div id="outline-container-orgc6c40ef" class="outline-3">
|
||||
<h3 id="orgc6c40ef"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
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||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
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||||
@ -637,8 +637,8 @@ functions (see below).
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org86b82ee" class="outline-3">
|
||||
<h3 id="org86b82ee"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orgf5d47a2" class="outline-3">
|
||||
<h3 id="orgf5d47a2"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-3-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -659,8 +659,8 @@ form is allowed.
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-org2f2e8e3" class="outline-3">
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||||
<h3 id="org2f2e8e3"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orge0dce57" class="outline-3">
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<h3 id="orge0dce57"><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-org58f1410" class="outline-3">
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<h3 id="org58f1410"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-orgfd4a495" class="outline-3">
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||||
<h3 id="orgfd4a495"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
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||||
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="org06a3114">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orgb268a0e">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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||||
<div id="outline-container-orgd8bdd60" class="outline-3">
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||||
<h3 id="orgd8bdd60"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-orgfac083e" class="outline-3">
|
||||
<h3 id="orgfac083e"><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-orgaeaa658" class="outline-3">
|
||||
<h3 id="orgaeaa658"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orge2e8b17" class="outline-3">
|
||||
<h3 id="orge2e8b17"><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="#org06a3114"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#orgb268a0e"><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-org1bc33a3" class="outline-3">
|
||||
<h3 id="org1bc33a3"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-orgaa91bf2" class="outline-3">
|
||||
<h3 id="orgaa91bf2"><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-org0d29978" class="outline-3">
|
||||
<h3 id="org0d29978"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-orgd03e4f3" class="outline-3">
|
||||
<h3 id="orgd03e4f3"><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="#org06a3114"><code>context</code></a> variable.
|
||||
specified in the <a href="#orgb268a0e"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25f9396" class="outline-3">
|
||||
<h3 id="org25f9396"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orga40d4f5" class="outline-3">
|
||||
<h3 id="orga40d4f5"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
212
qmckl_ao.html
212
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#org40c7dff">1. Introduction</a></li>
|
||||
<li><a href="#org84ffbba">2. Context</a>
|
||||
<li><a href="#org44d7665">1. Introduction</a></li>
|
||||
<li><a href="#org8d39332">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org55ce81d">2.1. Constant data</a>
|
||||
<li><a href="#org8249807">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb30e81">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org11f577a">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge3c8c4b">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org8f53dce">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org5de2353">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orga769b26">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga75d9ea">2.1.2. Access functions</a>
|
||||
<li><a href="#org3bd64f3">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2ee72c8">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orge82139b">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orga3cd080">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgf5a0361">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org079cb37">2.2. Computed data</a>
|
||||
<li><a href="#org3931444">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgec6f8ca">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgf86209a">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgc968ebf">2.2.3. Access functions</a></li>
|
||||
<li><a href="#orga7b219b">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgb4137d5">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgdc66ffe">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4d7d24">3. Radial part</a>
|
||||
<li><a href="#orgb2b1670">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfcc5e7f">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org62c08fc">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org6c59437">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org90d0927">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org4d21bb6">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2fbfc3f">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2aef843">4. Polynomial part</a>
|
||||
<li><a href="#org1ee68b6">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org8eb6e85">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgd67b8e5">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org66a128e">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgeb3d520">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfc15bc">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgc83c713">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org2bffdcb">5.1. Values only</a>
|
||||
<li><a href="#orgbf612a2">5.1. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#org3742fde">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org3e59d15">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org11a75da">5.1.3. Interfaces</a></li>
|
||||
<li><a href="#orgca1b50e">5.1.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2619e90">5.1.2. HPC version</a></li>
|
||||
<li><a href="#org217d60e">5.1.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0848470">5.2. Value, gradients, Laplacian</a>
|
||||
<li><a href="#orgf618b52">5.2. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgb961f6f">5.2.1. Reference version</a></li>
|
||||
<li><a href="#orgb6e0f66">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgfc858d1">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org2e85b84">5.2.1. Reference version</a></li>
|
||||
<li><a href="#org04778a8">5.2.2. HPC version</a></li>
|
||||
<li><a href="#org102351d">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-org40c7dff" class="outline-2">
|
||||
<h2 id="org40c7dff"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org44d7665" class="outline-2">
|
||||
<h2 id="org44d7665"><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-org84ffbba" class="outline-2">
|
||||
<h2 id="org84ffbba"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org8d39332" class="outline-2">
|
||||
<h2 id="org8d39332"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org55ce81d" class="outline-3">
|
||||
<h3 id="org55ce81d"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-org8249807" class="outline-3">
|
||||
<h3 id="org8249807"><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="orgcdb6335" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c1c9e2" 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="org2af73bc"><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="orgb393f43"><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="org3520898"><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="org47a54f3"><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-orgdb30e81" class="outline-4">
|
||||
<h4 id="orgdb30e81"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org11f577a" class="outline-4">
|
||||
<h4 id="org11f577a"><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="#org84ffbba">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org8d39332">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3c8c4b" class="outline-5">
|
||||
<h5 id="orge3c8c4b"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org5de2353" class="outline-5">
|
||||
<h5 id="org5de2353"><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-org8f53dce" class="outline-5">
|
||||
<h5 id="org8f53dce"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orga769b26" class="outline-5">
|
||||
<h5 id="orga769b26"><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-orga75d9ea" class="outline-4">
|
||||
<h4 id="orga75d9ea"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org3bd64f3" class="outline-4">
|
||||
<h4 id="org3bd64f3"><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="#org84ffbba">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org8d39332">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ee72c8" class="outline-5">
|
||||
<h5 id="org2ee72c8"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orga3cd080" class="outline-5">
|
||||
<h5 id="orga3cd080"><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-orge82139b" class="outline-5">
|
||||
<h5 id="orge82139b"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-orgf5a0361" class="outline-5">
|
||||
<h5 id="orgf5a0361"><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-org079cb37" class="outline-3">
|
||||
<h3 id="org079cb37"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org3931444" class="outline-3">
|
||||
<h3 id="org3931444"><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-orgec6f8ca" class="outline-4">
|
||||
<h4 id="orgec6f8ca"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-orga7b219b" class="outline-4">
|
||||
<h4 id="orga7b219b"><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-orgf86209a" class="outline-4">
|
||||
<h4 id="orgf86209a"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-orgb4137d5" class="outline-4">
|
||||
<h4 id="orgb4137d5"><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-orgc968ebf" class="outline-4">
|
||||
<h4 id="orgc968ebf"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-orgdc66ffe" class="outline-4">
|
||||
<h4 id="orgdc66ffe"><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="#org62c08fc">3.2</a>.
|
||||
See section <a href="#org4d21bb6">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1568,7 +1568,7 @@ See section <a href="#org62c08fc">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org6c59437">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org2fbfc3f">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1582,7 +1582,7 @@ evaluated at the current coordinates. See section <a href="#org6c59437">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="#orgbfc15bc">5</a>.
|
||||
See section <a href="#orgc83c713">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="#orgbfc15bc">5</a>.
|
||||
the current coordinates. See section <a href="#orgc83c713">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1626,12 +1626,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4d7d24" class="outline-2">
|
||||
<h2 id="orgd4d7d24"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-orgb2b1670" class="outline-2">
|
||||
<h2 id="orgb2b1670"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgfcc5e7f" class="outline-3">
|
||||
<h3 id="orgfcc5e7f"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org90d0927" class="outline-3">
|
||||
<h3 id="org90d0927"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1805,10 +1805,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62c08fc" class="outline-3">
|
||||
<h3 id="org62c08fc"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org4d21bb6" class="outline-3">
|
||||
<h3 id="org4d21bb6"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org414df7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org91705f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1968,10 +1968,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c59437" class="outline-3">
|
||||
<h3 id="org6c59437"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org2fbfc3f" class="outline-3">
|
||||
<h3 id="org2fbfc3f"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="orga898c5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org03dfb9e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2227,8 +2227,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2aef843" class="outline-2">
|
||||
<h2 id="org2aef843"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org1ee68b6" class="outline-2">
|
||||
<h2 id="org1ee68b6"><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
|
||||
@ -2248,8 +2248,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eb6e85" class="outline-3">
|
||||
<h3 id="org8eb6e85"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org66a128e" class="outline-3">
|
||||
<h3 id="org66a128e"><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>
|
||||
@ -2261,7 +2261,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orge97b039" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5b35cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2404,8 +2404,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd67b8e5" class="outline-3">
|
||||
<h3 id="orgd67b8e5"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgeb3d520" class="outline-3">
|
||||
<h3 id="orgeb3d520"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2450,7 +2450,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org0cd3190" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org583ee78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3245,18 +3245,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfc15bc" class="outline-2">
|
||||
<h2 id="orgbfc15bc"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc83c713" class="outline-2">
|
||||
<h2 id="orgc83c713"><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-org2bffdcb" class="outline-3">
|
||||
<h3 id="org2bffdcb"><span class="section-number-3">5.1</span> Values only</h3>
|
||||
<div id="outline-container-orgbf612a2" class="outline-3">
|
||||
<h3 id="orgbf612a2"><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-org3742fde" class="outline-4">
|
||||
<h4 id="org3742fde"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-orgca1b50e" class="outline-4">
|
||||
<h4 id="orgca1b50e"><span class="section-number-4">5.1.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<table id="org8e0b189" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc039d9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3496,10 +3496,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e59d15" class="outline-4">
|
||||
<h4 id="org3e59d15"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div id="outline-container-org2619e90" class="outline-4">
|
||||
<h4 id="org2619e90"><span class="section-number-4">5.1.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org7920205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org56f7f00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3657,8 +3657,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11a75da" class="outline-4">
|
||||
<h4 id="org11a75da"><span class="section-number-4">5.1.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org217d60e" class="outline-4">
|
||||
<h4 id="org217d60e"><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> (
|
||||
@ -3707,14 +3707,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0848470" class="outline-3">
|
||||
<h3 id="org0848470"><span class="section-number-3">5.2</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-orgf618b52" class="outline-3">
|
||||
<h3 id="orgf618b52"><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-orgb961f6f" class="outline-4">
|
||||
<h4 id="orgb961f6f"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div id="outline-container-org2e85b84" class="outline-4">
|
||||
<h4 id="org2e85b84"><span class="section-number-4">5.2.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org9a988be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f0eb98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3982,10 +3982,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6e0f66" class="outline-4">
|
||||
<h4 id="orgb6e0f66"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-org04778a8" class="outline-4">
|
||||
<h4 id="org04778a8"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgb194cc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org18e4131" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4144,8 +4144,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfc858d1" class="outline-4">
|
||||
<h4 id="orgfc858d1"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org102351d" class="outline-4">
|
||||
<h4 id="org102351d"><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> (
|
||||
@ -4197,7 +4197,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#orgc522eb2">-</a></li>
|
||||
<li><a href="#org11d11b4">1. Data types</a>
|
||||
<li><a href="#org127b5bd">-</a></li>
|
||||
<li><a href="#org8f508b8">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#org10cef6e">1.1. Vector</a></li>
|
||||
<li><a href="#org415d0b1">1.2. Matrix</a></li>
|
||||
<li><a href="#orga3862df">1.3. Tensor</a></li>
|
||||
<li><a href="#org1522f56">1.4. Reshaping</a>
|
||||
<li><a href="#org080c9d8">1.1. Vector</a></li>
|
||||
<li><a href="#orgccabe1c">1.2. Matrix</a></li>
|
||||
<li><a href="#org8b1bafd">1.3. Tensor</a></li>
|
||||
<li><a href="#org14b11dc">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6065b6">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga0d998f">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org4c73f15">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org6dfddbc">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org5250bd3">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#orgb3a7263">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#org3aac3f7">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orga5241b7">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org868f93c">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org5d9ce16">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org543ab18">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org1523624">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22db316">1.5. Access macros</a></li>
|
||||
<li><a href="#org1288301">1.6. Set all elements</a>
|
||||
<li><a href="#org5e54c34">1.5. Access macros</a></li>
|
||||
<li><a href="#org94c0d85">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orge5864e2">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgd65ad44">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orge6b27bb">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org0d2614b">1.6.1. Vector</a></li>
|
||||
<li><a href="#orgf9cbfaf">1.6.2. Matrix</a></li>
|
||||
<li><a href="#orgda2145a">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75d9ae8">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#orgc5843be">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#org828b1be">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org4f67ac8">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0320ea3">2. Matrix operations</a>
|
||||
<li><a href="#org92070e0">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org9a98319">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org48aae12">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org261788f">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org4b8bea1">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org2e4bd82">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#orgffdbc45">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org0b40f90">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org6fda01c">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org6b018c5">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#org51f7c9b">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3d2b2e6">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgd425be8">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org659aa48">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#orgaa6a124">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef0d35b">3. Utilities</a></li>
|
||||
<li><a href="#org7662b7f">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc522eb2" class="outline-2">
|
||||
<h2 id="orgc522eb2">-</h2>
|
||||
<div class="outline-text-2" id="text-orgc522eb2">
|
||||
<div id="outline-container-org127b5bd" class="outline-2">
|
||||
<h2 id="org127b5bd">-</h2>
|
||||
<div class="outline-text-2" id="text-org127b5bd">
|
||||
<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-org11d11b4" class="outline-2">
|
||||
<h2 id="org11d11b4"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-org8f508b8" class="outline-2">
|
||||
<h2 id="org8f508b8"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org10cef6e" class="outline-3">
|
||||
<h3 id="org10cef6e"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-org080c9d8" class="outline-3">
|
||||
<h3 id="org080c9d8"><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-org415d0b1" class="outline-3">
|
||||
<h3 id="org415d0b1"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-orgccabe1c" class="outline-3">
|
||||
<h3 id="orgccabe1c"><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-orga3862df" class="outline-3">
|
||||
<h3 id="orga3862df"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-org8b1bafd" class="outline-3">
|
||||
<h3 id="org8b1bafd"><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-org1522f56" class="outline-3">
|
||||
<h3 id="org1522f56"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-org14b11dc" class="outline-3">
|
||||
<h3 id="org14b11dc"><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-orgf6065b6" class="outline-4">
|
||||
<h4 id="orgf6065b6"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-org3aac3f7" class="outline-4">
|
||||
<h4 id="org3aac3f7"><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-orga0d998f" class="outline-4">
|
||||
<h4 id="orga0d998f"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-orga5241b7" class="outline-4">
|
||||
<h4 id="orga5241b7"><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-org4c73f15" class="outline-4">
|
||||
<h4 id="org4c73f15"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org868f93c" class="outline-4">
|
||||
<h4 id="org868f93c"><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-org6dfddbc" class="outline-4">
|
||||
<h4 id="org6dfddbc"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org5d9ce16" class="outline-4">
|
||||
<h4 id="org5d9ce16"><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-org5250bd3" class="outline-4">
|
||||
<h4 id="org5250bd3"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-org543ab18" class="outline-4">
|
||||
<h4 id="org543ab18"><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-orgb3a7263" class="outline-4">
|
||||
<h4 id="orgb3a7263"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org1523624" class="outline-4">
|
||||
<h4 id="org1523624"><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-org22db316" class="outline-3">
|
||||
<h3 id="org22db316"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-org5e54c34" class="outline-3">
|
||||
<h3 id="org5e54c34"><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-org1288301" class="outline-3">
|
||||
<h3 id="org1288301"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org94c0d85" class="outline-3">
|
||||
<h3 id="org94c0d85"><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-orge5864e2" class="outline-4">
|
||||
<h4 id="orge5864e2"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org0d2614b" class="outline-4">
|
||||
<h4 id="org0d2614b"><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-orgd65ad44" class="outline-4">
|
||||
<h4 id="orgd65ad44"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-orgf9cbfaf" class="outline-4">
|
||||
<h4 id="orgf9cbfaf"><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-orge6b27bb" class="outline-4">
|
||||
<h4 id="orge6b27bb"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-orgda2145a" class="outline-4">
|
||||
<h4 id="orgda2145a"><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-org75d9ae8" class="outline-3">
|
||||
<h3 id="org75d9ae8"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-org828b1be" class="outline-3">
|
||||
<h3 id="org828b1be"><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-orgc5843be" class="outline-3">
|
||||
<h3 id="orgc5843be"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org4f67ac8" class="outline-3">
|
||||
<h3 id="org4f67ac8"><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-org0320ea3" class="outline-2">
|
||||
<h2 id="org0320ea3"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-org92070e0" class="outline-2">
|
||||
<h2 id="org92070e0"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org9a98319" class="outline-3">
|
||||
<h3 id="org9a98319"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgffdbc45" class="outline-3">
|
||||
<h3 id="orgffdbc45"><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="orgffc7f33" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16ec722" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org48aae12" class="outline-3">
|
||||
<h3 id="org48aae12"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org0b40f90" class="outline-3">
|
||||
<h3 id="org0b40f90"><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="org2b31ee1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8e639f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org261788f" class="outline-3">
|
||||
<h3 id="org261788f"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-org6fda01c" class="outline-3">
|
||||
<h3 id="org6fda01c"><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="org384692a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60f29e5" 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-org4b8bea1" class="outline-3">
|
||||
<h3 id="org4b8bea1"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org6b018c5" class="outline-3">
|
||||
<h3 id="org6b018c5"><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="org8ca56c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org83ea2e3" 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-org2e4bd82" class="outline-3">
|
||||
<h3 id="org2e4bd82"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-org51f7c9b" class="outline-3">
|
||||
<h3 id="org51f7c9b"><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="orgf337ecc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3103712" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d2b2e6" class="outline-4">
|
||||
<h4 id="org3d2b2e6"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgd425be8" class="outline-4">
|
||||
<h4 id="orgd425be8"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org659aa48" class="outline-3">
|
||||
<h3 id="org659aa48"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgaa6a124" class="outline-3">
|
||||
<h3 id="orgaa6a124"><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-orgef0d35b" class="outline-2">
|
||||
<h2 id="orgef0d35b"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-org7662b7f" class="outline-2">
|
||||
<h2 id="org7662b7f"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#org920578d">1. Context handling</a>
|
||||
<li><a href="#orgbb8e17e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orga608d2c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc62e11e">1.2. Creation</a></li>
|
||||
<li><a href="#org9ca8e04">1.3. Locking</a></li>
|
||||
<li><a href="#orga41fa40">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1186ba0">1.5. Destroy</a></li>
|
||||
<li><a href="#org7a8bc73">1.1. Data structure</a></li>
|
||||
<li><a href="#orgca113ea">1.2. Creation</a></li>
|
||||
<li><a href="#orgbb19e2c">1.3. Locking</a></li>
|
||||
<li><a href="#org45f9827">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgdeeb755">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org920578d" class="outline-2">
|
||||
<h2 id="org920578d"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgbb8e17e" class="outline-2">
|
||||
<h2 id="orgbb8e17e"><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="org3283547"><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="orge9a5edc"><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-orga608d2c" class="outline-3">
|
||||
<h3 id="orga608d2c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7a8bc73" class="outline-3">
|
||||
<h3 id="org7a8bc73"><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="#orgc62e11e"><code>qmckl_context_create</code></a> <a href="#org1186ba0"><code>qmckl_context_destroy</code></a> and <a href="#orga41fa40"><code>qmckl_context_copy</code></a>
|
||||
<a href="#orgca113ea"><code>qmckl_context_create</code></a> <a href="#orgdeeb755"><code>qmckl_context_destroy</code></a> and <a href="#org45f9827"><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-orgc62e11e" class="outline-3">
|
||||
<h3 id="orgc62e11e"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgca113ea" class="outline-3">
|
||||
<h3 id="orgca113ea"><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-org9ca8e04" class="outline-3">
|
||||
<h3 id="org9ca8e04"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgbb19e2c" class="outline-3">
|
||||
<h3 id="orgbb19e2c"><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-orga41fa40" class="outline-3">
|
||||
<h3 id="orga41fa40"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org45f9827" class="outline-3">
|
||||
<h3 id="org45f9827"><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-org1186ba0" class="outline-3">
|
||||
<h3 id="org1186ba0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgdeeb755" class="outline-3">
|
||||
<h3 id="orgdeeb755"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#org82cc7f7">1. Context</a>
|
||||
<li><a href="#orgbde1300">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf45e7b">1.1. Data structure</a></li>
|
||||
<li><a href="#org62d2c35">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbfdf370">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org10cb725">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org9aeb005">1.5. Test</a></li>
|
||||
<li><a href="#org05f75f0">1.1. Data structure</a></li>
|
||||
<li><a href="#org6b63aae">1.2. Access functions</a></li>
|
||||
<li><a href="#org3c79b65">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3d009b9">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8ce33d7">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a878e0">2. Computation</a>
|
||||
<li><a href="#org55b1b6b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1540f2f">2.1. Determinant matrix</a>
|
||||
<li><a href="#org39e7fc1">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org7036cd4">2.1.1. Get</a></li>
|
||||
<li><a href="#org77a22b3">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgfc069c4">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org60e53a9">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org555ba9b">2.1.5. Test</a></li>
|
||||
<li><a href="#org69a738d">2.1.1. Get</a></li>
|
||||
<li><a href="#org8127eea">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3797e98">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org36e0484">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org222b4a9">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd4a176b">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgc08a6c7">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0c89d2f">2.2.1. Get</a></li>
|
||||
<li><a href="#org2ba8dab">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb446239">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org329e80d">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgb88703f">2.2.1. Get</a></li>
|
||||
<li><a href="#orged8b1f2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8ff06c5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orge944d75">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-org82cc7f7" class="outline-2">
|
||||
<h2 id="org82cc7f7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbde1300" class="outline-2">
|
||||
<h2 id="orgbde1300"><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-orgdf45e7b" class="outline-3">
|
||||
<h3 id="orgdf45e7b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org05f75f0" class="outline-3">
|
||||
<h3 id="org05f75f0"><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-org62d2c35" class="outline-3">
|
||||
<h3 id="org62d2c35"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6b63aae" class="outline-3">
|
||||
<h3 id="org6b63aae"><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-orgbfdf370" class="outline-3">
|
||||
<h3 id="orgbfdf370"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3c79b65" class="outline-3">
|
||||
<h3 id="org3c79b65"><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-org10cb725" class="outline-3">
|
||||
<h3 id="org10cb725"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org3d009b9" class="outline-3">
|
||||
<h3 id="org3d009b9"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org9aeb005" class="outline-3">
|
||||
<h3 id="org9aeb005"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org8ce33d7" class="outline-3">
|
||||
<h3 id="org8ce33d7"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0a878e0" class="outline-2">
|
||||
<h2 id="org0a878e0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org55b1b6b" class="outline-2">
|
||||
<h2 id="org55b1b6b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1540f2f" class="outline-3">
|
||||
<h3 id="org1540f2f"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org39e7fc1" class="outline-3">
|
||||
<h3 id="org39e7fc1"><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-org7036cd4" class="outline-4">
|
||||
<h4 id="org7036cd4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org69a738d" class="outline-4">
|
||||
<h4 id="org69a738d"><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-org77a22b3" class="outline-4">
|
||||
<h4 id="org77a22b3"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org8127eea" class="outline-4">
|
||||
<h4 id="org8127eea"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc069c4" class="outline-4">
|
||||
<h4 id="orgfc069c4"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3797e98" class="outline-4">
|
||||
<h4 id="org3797e98"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8c2ed0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1afeff2" 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-org60e53a9" class="outline-4">
|
||||
<h4 id="org60e53a9"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org36e0484" class="outline-4">
|
||||
<h4 id="org36e0484"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgb8486f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org125daa8" 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-org555ba9b" class="outline-4">
|
||||
<h4 id="org555ba9b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org222b4a9" class="outline-4">
|
||||
<h4 id="org222b4a9"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4a176b" class="outline-3">
|
||||
<h3 id="orgd4a176b"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgc08a6c7" class="outline-3">
|
||||
<h3 id="orgc08a6c7"><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-org0c89d2f" class="outline-4">
|
||||
<h4 id="org0c89d2f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb88703f" class="outline-4">
|
||||
<h4 id="orgb88703f"><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-org2ba8dab" class="outline-4">
|
||||
<h4 id="org2ba8dab"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orged8b1f2" class="outline-4">
|
||||
<h4 id="orged8b1f2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb446239" class="outline-4">
|
||||
<h4 id="orgb446239"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org8ff06c5" class="outline-4">
|
||||
<h4 id="org8ff06c5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgb46c449" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org27e3adb" 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-org329e80d" class="outline-4">
|
||||
<h4 id="org329e80d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orge944d75" class="outline-4">
|
||||
<h4 id="orge944d75"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orga8840c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8dca5cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#org8883d4e">1. Squared distance</a>
|
||||
<li><a href="#orga56899f">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org54a2c1d">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org0f7f65f">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org556e2fe">1.1.1. Performance</a></li>
|
||||
<li><a href="#org3582af5">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf70d9a">2. Distance</a>
|
||||
<li><a href="#org221cea0">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1c5a6a7">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org458510e">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb9ddabb">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1a17064">2.1.2. C header</a></li>
|
||||
<li><a href="#org4a28338">2.1.3. Source</a></li>
|
||||
<li><a href="#orgcdd82e1">2.1.4. Performance</a></li>
|
||||
<li><a href="#org574edb4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org28c02d8">2.1.2. C header</a></li>
|
||||
<li><a href="#org79de690">2.1.3. Source</a></li>
|
||||
<li><a href="#orgfa84b79">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org89b487e">3. Rescaled Distance</a>
|
||||
<li><a href="#org744a1fd">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgde3a118">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org26827b7">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3cc7fd5">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org6217d61">3.1.2. C header</a></li>
|
||||
<li><a href="#org45d97fd">3.1.3. Source</a></li>
|
||||
<li><a href="#org985cc0d">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgee46640">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga0eb70c">3.1.2. C header</a></li>
|
||||
<li><a href="#org698325f">3.1.3. Source</a></li>
|
||||
<li><a href="#org57b6bb3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org462e3ea">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orge617778">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4710ac">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#orgc89d2e1">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8883d4e" class="outline-2">
|
||||
<h2 id="org8883d4e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orga56899f" class="outline-2">
|
||||
<h2 id="orga56899f"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org54a2c1d" class="outline-3">
|
||||
<h3 id="org54a2c1d"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org0f7f65f" class="outline-3">
|
||||
<h3 id="org0f7f65f"><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="orgea0abac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org603f739" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org556e2fe" class="outline-4">
|
||||
<h4 id="org556e2fe"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org3582af5" class="outline-4">
|
||||
<h4 id="org3582af5"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -690,12 +690,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgdf70d9a" class="outline-2">
|
||||
<h2 id="orgdf70d9a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org221cea0" class="outline-2">
|
||||
<h2 id="org221cea0"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1c5a6a7" class="outline-3">
|
||||
<h3 id="org1c5a6a7"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org458510e" class="outline-3">
|
||||
<h3 id="org458510e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -713,7 +713,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3cf59f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfaa9a23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -814,8 +814,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9ddabb" class="outline-4">
|
||||
<h4 id="orgb9ddabb"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org574edb4" class="outline-4">
|
||||
<h4 id="org574edb4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -833,8 +833,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a17064" class="outline-4">
|
||||
<h4 id="org1a17064"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org28c02d8" class="outline-4">
|
||||
<h4 id="org28c02d8"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -854,8 +854,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a28338" class="outline-4">
|
||||
<h4 id="org4a28338"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org79de690" class="outline-4">
|
||||
<h4 id="org79de690"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1006,8 +1006,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdd82e1" class="outline-4">
|
||||
<h4 id="orgcdd82e1"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgfa84b79" class="outline-4">
|
||||
<h4 id="orgfa84b79"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1017,12 +1017,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org89b487e" class="outline-2">
|
||||
<h2 id="org89b487e"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org744a1fd" class="outline-2">
|
||||
<h2 id="org744a1fd"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgde3a118" class="outline-3">
|
||||
<h3 id="orgde3a118"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org26827b7" class="outline-3">
|
||||
<h3 id="org26827b7"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1040,7 +1040,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org9a683b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4530ba9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,8 +1148,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3cc7fd5" class="outline-4">
|
||||
<h4 id="org3cc7fd5"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgee46640" class="outline-4">
|
||||
<h4 id="orgee46640"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1167,8 +1167,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6217d61" class="outline-4">
|
||||
<h4 id="org6217d61"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga0eb70c" class="outline-4">
|
||||
<h4 id="orga0eb70c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1189,8 +1189,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45d97fd" class="outline-4">
|
||||
<h4 id="org45d97fd"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org698325f" class="outline-4">
|
||||
<h4 id="org698325f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span>(context, transa, transb, m, n, <span style="color: #a020f0;">&</span>
|
||||
@ -1344,8 +1344,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org985cc0d" class="outline-4">
|
||||
<h4 id="org985cc0d"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org57b6bb3" class="outline-4">
|
||||
<h4 id="org57b6bb3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1354,12 +1354,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org462e3ea" class="outline-2">
|
||||
<h2 id="org462e3ea"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orge617778" class="outline-2">
|
||||
<h2 id="orge617778"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc4710ac" class="outline-3">
|
||||
<h3 id="orgc4710ac"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-orgc89d2e1" class="outline-3">
|
||||
<h3 id="orgc89d2e1"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_gl</code> computes the matrix of the gradient and Laplacian of the
|
||||
@ -1414,7 +1414,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3cce572" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge65d55b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1659,11 +1659,7 @@ Requirements:
|
||||
x = A(1,i) - B(1,j)
|
||||
y = A(2,i) - B(2,j)
|
||||
z = A(3,i) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
dist = 69.d0/rescale_factor_kappa
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
dist = <span style="color: #a020f0;">max</span>(1.d-20, dsqrt(x*x + y*y + z*z))
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
@ -1680,11 +1676,7 @@ Requirements:
|
||||
x = A(i,1) - B(1,j)
|
||||
y = A(i,2) - B(2,j)
|
||||
z = A(i,3) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
dist = 69.d0/rescale_factor_kappa
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
dist = <span style="color: #a020f0;">max</span>(1.d-20, dsqrt(x*x + y*y + z*z))
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
@ -1701,11 +1693,7 @@ Requirements:
|
||||
x = A(1,i) - B(j,1)
|
||||
y = A(2,i) - B(j,2)
|
||||
z = A(3,i) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
dist = 69.d0/rescale_factor_kappa
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
dist = <span style="color: #a020f0;">max</span>(1.d-20, dsqrt(x*x + y*y + z*z))
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
@ -1722,11 +1710,7 @@ Requirements:
|
||||
x = A(i,1) - B(j,1)
|
||||
y = A(i,2) - B(j,2)
|
||||
z = A(i,3) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
! <span style="color: #b22222;">Avoid floating-point exception</span>
|
||||
<span style="color: #a020f0;">if</span> (dist == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
dist = 69.d0/rescale_factor_kappa
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
dist = <span style="color: #a020f0;">max</span>(1.d-20, dsqrt(x*x + y*y + z*z))
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = dexp(-rescale_factor_kappa * dist)
|
||||
C(1,i,j) = x * dist_inv * rij
|
||||
@ -1751,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#orgd24e85b">1. Context</a>
|
||||
<li><a href="#org81542d8">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org4cfffb5">1.1. Data structure</a></li>
|
||||
<li><a href="#org06e6402">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orga504d14">1.3. Access functions</a>
|
||||
<li><a href="#orga77909f">1.1. Data structure</a></li>
|
||||
<li><a href="#org4ae9c17">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org622e59b">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc97934">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org2c6f39b">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org1be4f25">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#org0089dc5">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orge64d9b4">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org2b2a6f1">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e6c233">1.4. Test</a></li>
|
||||
<li><a href="#orgeacbde1">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7a5c053">2. Computation</a>
|
||||
<li><a href="#orgbb953f0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8dfcdc6">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org19c7aad">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org014ff71">2.1.1. Get</a></li>
|
||||
<li><a href="#org9dbff0d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8abbc36">2.1.3. Test</a></li>
|
||||
<li><a href="#orge929394">2.1.1. Get</a></li>
|
||||
<li><a href="#org16236cc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org71bccbb">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org99c8979">2.2. Electron-electron potential</a>
|
||||
<li><a href="#org61d195d">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgd35d4db">2.2.1. Get</a></li>
|
||||
<li><a href="#org9ea9ecc">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgad2ba10">2.2.3. Test</a></li>
|
||||
<li><a href="#org1de1d07">2.2.1. Get</a></li>
|
||||
<li><a href="#org4bdf7ec">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3308989">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7e8b141">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org5a2f767">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org36bf060">2.3.1. Get</a></li>
|
||||
<li><a href="#orgeb7971a">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgaeae885">2.3.3. Test</a></li>
|
||||
<li><a href="#orgfc2c579">2.3.1. Get</a></li>
|
||||
<li><a href="#org7c1245b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9e20f47">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4b01ecd">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org1826c88">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgeeac3e2">2.4.1. Get</a></li>
|
||||
<li><a href="#org305ce36">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9db79a4">2.4.3. Test</a></li>
|
||||
<li><a href="#orgfa1cfbc">2.4.1. Get</a></li>
|
||||
<li><a href="#orga7a8fc1">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga70ff88">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2e46fa">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#orgdc78328">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd24e85b" class="outline-2">
|
||||
<h2 id="orgd24e85b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org81542d8" class="outline-2">
|
||||
<h2 id="org81542d8"><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-org4cfffb5" class="outline-3">
|
||||
<h3 id="org4cfffb5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga77909f" class="outline-3">
|
||||
<h3 id="orga77909f"><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-org06e6402" class="outline-3">
|
||||
<h3 id="org06e6402"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4ae9c17" class="outline-3">
|
||||
<h3 id="org4ae9c17"><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-orga504d14" class="outline-3">
|
||||
<h3 id="orga504d14"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-org622e59b" class="outline-3">
|
||||
<h3 id="org622e59b"><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-orgfc97934" class="outline-4">
|
||||
<h4 id="orgfc97934"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org0089dc5" class="outline-4">
|
||||
<h4 id="org0089dc5"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c6f39b" class="outline-4">
|
||||
<h4 id="org2c6f39b"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orge64d9b4" class="outline-4">
|
||||
<h4 id="orge64d9b4"><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-org1be4f25" class="outline-4">
|
||||
<h4 id="org1be4f25"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org2b2a6f1" class="outline-4">
|
||||
<h4 id="org2b2a6f1"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -776,8 +776,8 @@ current points.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9e6c233" class="outline-3">
|
||||
<h3 id="org9e6c233"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgeacbde1" class="outline-3">
|
||||
<h3 id="orgeacbde1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a5c053" class="outline-2">
|
||||
<h2 id="org7a5c053"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgbb953f0" class="outline-2">
|
||||
<h2 id="orgbb953f0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -870,12 +870,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dfcdc6" class="outline-3">
|
||||
<h3 id="org8dfcdc6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org19c7aad" class="outline-3">
|
||||
<h3 id="org19c7aad"><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-org014ff71" class="outline-4">
|
||||
<h4 id="org014ff71"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge929394" class="outline-4">
|
||||
<h4 id="orge929394"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -884,10 +884,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9dbff0d" class="outline-4">
|
||||
<h4 id="org9dbff0d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org16236cc" class="outline-4">
|
||||
<h4 id="org16236cc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgab2cd2a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb3eb45b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -992,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8abbc36" class="outline-4">
|
||||
<h4 id="org8abbc36"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org71bccbb" class="outline-4">
|
||||
<h4 id="org71bccbb"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99c8979" class="outline-3">
|
||||
<h3 id="org99c8979"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org61d195d" class="outline-3">
|
||||
<h3 id="org61d195d"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_potential</code> is given by
|
||||
@ -1046,8 +1046,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd35d4db" class="outline-4">
|
||||
<h4 id="orgd35d4db"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1de1d07" class="outline-4">
|
||||
<h4 id="org1de1d07"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_potential</span>);
|
||||
@ -1056,10 +1056,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ea9ecc" class="outline-4">
|
||||
<h4 id="org9ea9ecc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org4bdf7ec" class="outline-4">
|
||||
<h4 id="org4bdf7ec"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb32d8bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd13b6ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad2ba10" class="outline-4">
|
||||
<h4 id="orgad2ba10"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3308989" class="outline-4">
|
||||
<h4 id="org3308989"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_potential</span>[walk_num];
|
||||
@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7e8b141" class="outline-3">
|
||||
<h3 id="org7e8b141"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org5a2f767" class="outline-3">
|
||||
<h3 id="org5a2f767"><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-org36bf060" class="outline-4">
|
||||
<h4 id="org36bf060"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgfc2c579" class="outline-4">
|
||||
<h4 id="orgfc2c579"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1202,10 +1202,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb7971a" class="outline-4">
|
||||
<h4 id="orgeb7971a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org7c1245b" class="outline-4">
|
||||
<h4 id="org7c1245b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgdeb3f72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84bb7eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaeae885" class="outline-4">
|
||||
<h4 id="orgaeae885"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org9e20f47" class="outline-4">
|
||||
<h4 id="org9e20f47"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b01ecd" class="outline-3">
|
||||
<h3 id="org4b01ecd"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org1826c88" class="outline-3">
|
||||
<h3 id="org1826c88"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeeac3e2" class="outline-4">
|
||||
<h4 id="orgeeac3e2"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgfa1cfbc" class="outline-4">
|
||||
<h4 id="orgfa1cfbc"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_potential</span>);
|
||||
@ -1390,10 +1390,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org305ce36" class="outline-4">
|
||||
<h4 id="org305ce36"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga7a8fc1" class="outline-4">
|
||||
<h4 id="orga7a8fc1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org3a28edc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1dbe061" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9db79a4" class="outline-4">
|
||||
<h4 id="org9db79a4"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga70ff88" class="outline-4">
|
||||
<h4 id="orga70ff88"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_potential</span>[walk_num];
|
||||
@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2e46fa" class="outline-3">
|
||||
<h3 id="orga2e46fa"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-orgdc78328" class="outline-3">
|
||||
<h3 id="orgdc78328"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#org1fae1b8">-</a></li>
|
||||
<li><a href="#org49609c9">1. Decoding errors</a></li>
|
||||
<li><a href="#org4075155">2. Data structure in context</a></li>
|
||||
<li><a href="#orgf45365b">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0c3dd32">4. Get the error</a></li>
|
||||
<li><a href="#orga22bc6a">5. Failing</a></li>
|
||||
<li><a href="#org14a938f">6. Last error</a>
|
||||
<li><a href="#org18f104c">-</a></li>
|
||||
<li><a href="#orgd0efebc">1. Decoding errors</a></li>
|
||||
<li><a href="#orgf020d41">2. Data structure in context</a></li>
|
||||
<li><a href="#org79ec994">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org608e839">4. Get the error</a></li>
|
||||
<li><a href="#org1e6bbe4">5. Failing</a></li>
|
||||
<li><a href="#orge177515">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#orgf73b888">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org4fc859a">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1dc02ae">7. Helper functions for debugging</a>
|
||||
<li><a href="#orgd575e24">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#org8629147">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org24e1ade">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fae1b8" class="outline-2">
|
||||
<h2 id="org1fae1b8">-</h2>
|
||||
<div class="outline-text-2" id="text-org1fae1b8">
|
||||
<div id="outline-container-org18f104c" class="outline-2">
|
||||
<h2 id="org18f104c">-</h2>
|
||||
<div class="outline-text-2" id="text-org18f104c">
|
||||
<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="orgbe9684a"><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="orgfb22d24"><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="org038eeb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fc8837" 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-org49609c9" class="outline-2">
|
||||
<h2 id="org49609c9"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgd0efebc" class="outline-2">
|
||||
<h2 id="orgd0efebc"><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-org4075155" class="outline-2">
|
||||
<h2 id="org4075155"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgf020d41" class="outline-2">
|
||||
<h2 id="orgf020d41"><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-orgf45365b" class="outline-2">
|
||||
<h2 id="orgf45365b"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org79ec994" class="outline-2">
|
||||
<h2 id="org79ec994"><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-org0c3dd32" class="outline-2">
|
||||
<h2 id="org0c3dd32"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org608e839" class="outline-2">
|
||||
<h2 id="org608e839"><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-orga22bc6a" class="outline-2">
|
||||
<h2 id="orga22bc6a"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org1e6bbe4" class="outline-2">
|
||||
<h2 id="org1e6bbe4"><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-org14a938f" class="outline-2">
|
||||
<h2 id="org14a938f"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-orge177515" class="outline-2">
|
||||
<h2 id="orge177515"><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-orgf73b888" class="outline-3">
|
||||
<h3 id="orgf73b888"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org4fc859a" class="outline-3">
|
||||
<h3 id="org4fc859a"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dc02ae" class="outline-2">
|
||||
<h2 id="org1dc02ae"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-orgd575e24" class="outline-2">
|
||||
<h2 id="orgd575e24"><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-org8629147" class="outline-3">
|
||||
<h3 id="org8629147"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org24e1ade" class="outline-3">
|
||||
<h3 id="org24e1ade"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Code examples</title>
|
||||
@ -346,25 +346,25 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgcdd0342">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#orgefb1876">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#org879b4aa">1.1. Python</a></li>
|
||||
<li><a href="#orgf35656c">1.2. C</a></li>
|
||||
<li><a href="#org1d5c2e8">1.3. Fortran</a></li>
|
||||
<li><a href="#org2dcbc02">1.1. Python</a></li>
|
||||
<li><a href="#org094e690">1.2. C</a></li>
|
||||
<li><a href="#org0062949">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9cf026">2. Fortran</a>
|
||||
<li><a href="#org43556b1">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org58a39a3">2.1. Checking errors</a></li>
|
||||
<li><a href="#org3892b3e">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#orgc97d797">2.1. Checking errors</a></li>
|
||||
<li><a href="#orgfde2e9a">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdd0342" class="outline-2">
|
||||
<h2 id="orgcdd0342"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-orgefb1876" class="outline-2">
|
||||
<h2 id="orgefb1876"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The focal point of this example is the numerical evaluation of the overlap
|
||||
@ -417,8 +417,8 @@ code.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org879b4aa" class="outline-3">
|
||||
<h3 id="org879b4aa"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org2dcbc02" class="outline-3">
|
||||
<h3 id="org2dcbc02"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
In this example, we will compute numerically the overlap
|
||||
@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf35656c" class="outline-3">
|
||||
<h3 id="orgf35656c"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org094e690" class="outline-3">
|
||||
<h3 id="org094e690"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this example, electron-nucleus cusp fitting is added.
|
||||
@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1d5c2e8" class="outline-3">
|
||||
<h3 id="org1d5c2e8"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-org0062949" class="outline-3">
|
||||
<h3 id="org0062949"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
Here is the same piece of code translated in Fortran
|
||||
@ -1099,12 +1099,12 @@ Here is the same piece of code translated in Fortran
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge9cf026" class="outline-2">
|
||||
<h2 id="orge9cf026"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-org43556b1" class="outline-2">
|
||||
<h2 id="org43556b1"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org58a39a3" class="outline-3">
|
||||
<h3 id="org58a39a3"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-orgc97d797" class="outline-3">
|
||||
<h3 id="orgc97d797"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
All QMCkl functions return an error code. A convenient way to handle
|
||||
@ -1113,7 +1113,7 @@ error in text format and exits the program.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90" id="org5bc3481"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org6ead3aa"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rc</span>
|
||||
@ -1131,8 +1131,8 @@ error in text format and exits the program.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3892b3e" class="outline-3">
|
||||
<h3 id="org3892b3e"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-orgfde2e9a" class="outline-3">
|
||||
<h3 id="orgfde2e9a"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#orgd2fce05">1. Context</a>
|
||||
<li><a href="#org1c51ad0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3d65fdc">1.1. Data structure</a></li>
|
||||
<li><a href="#org88da1c9">1.2. Access functions</a></li>
|
||||
<li><a href="#org143888e">1.1. Data structure</a></li>
|
||||
<li><a href="#org06c7757">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcdfd98e">2. Computation</a>
|
||||
<li><a href="#org6cacf3e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc385ccf">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgd7e90d6">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org43bfe8b">2.1.1. Get</a></li>
|
||||
<li><a href="#org2431b55">2.1.2. Provide</a></li>
|
||||
<li><a href="#org64887aa">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org780aea2">2.1.4. Test</a></li>
|
||||
<li><a href="#orgbac9abc">2.1.1. Get</a></li>
|
||||
<li><a href="#orga2357cb">2.1.2. Provide</a></li>
|
||||
<li><a href="#org8b75978">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org47f4867">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb908bd9">2.2. Potential energy</a>
|
||||
<li><a href="#org9877a0f">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2a5682e">2.2.1. Get</a></li>
|
||||
<li><a href="#orgbfc5811">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf916218">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orga1e369e">2.2.4. Test</a></li>
|
||||
<li><a href="#org8586663">2.2.1. Get</a></li>
|
||||
<li><a href="#org95d41ce">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgb5be334">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgb3b2a1b">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb59f7c1">2.3. Local energy</a>
|
||||
<li><a href="#orgd1d172a">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1083a13">2.3.1. Get</a></li>
|
||||
<li><a href="#org9b3860f">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgd5ea625">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org12d04b0">2.3.4. Test</a></li>
|
||||
<li><a href="#org2e021d1">2.3.1. Get</a></li>
|
||||
<li><a href="#org040a7b4">2.3.2. Provide</a></li>
|
||||
<li><a href="#org3fa44e0">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org707dd00">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87fcd75">2.4. Drift vector</a>
|
||||
<li><a href="#org7890691">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org0c6b33d">2.4.1. Get</a></li>
|
||||
<li><a href="#org1fd8f61">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgec070f8">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5714cba">2.4.4. Test</a></li>
|
||||
<li><a href="#org4b169e8">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdea8490">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd9ab035">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org7e2f73d">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-orgd2fce05" class="outline-2">
|
||||
<h2 id="orgd2fce05"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1c51ad0" class="outline-2">
|
||||
<h2 id="org1c51ad0"><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-org3d65fdc" class="outline-3">
|
||||
<h3 id="org3d65fdc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org143888e" class="outline-3">
|
||||
<h3 id="org143888e"><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-org88da1c9" class="outline-3">
|
||||
<h3 id="org88da1c9"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org06c7757" class="outline-3">
|
||||
<h3 id="org06c7757"><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-orgcdfd98e" class="outline-2">
|
||||
<h2 id="orgcdfd98e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6cacf3e" class="outline-2">
|
||||
<h2 id="org6cacf3e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc385ccf" class="outline-3">
|
||||
<h3 id="orgc385ccf"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgd7e90d6" class="outline-3">
|
||||
<h3 id="orgd7e90d6"><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-org43bfe8b" class="outline-4">
|
||||
<h4 id="org43bfe8b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbac9abc" class="outline-4">
|
||||
<h4 id="orgbac9abc"><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-org2431b55" class="outline-4">
|
||||
<h4 id="org2431b55"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga2357cb" class="outline-4">
|
||||
<h4 id="orga2357cb"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64887aa" class="outline-4">
|
||||
<h4 id="org64887aa"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org8b75978" class="outline-4">
|
||||
<h4 id="org8b75978"><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="org837c62b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf172945" 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-org780aea2" class="outline-4">
|
||||
<h4 id="org780aea2"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org47f4867" class="outline-4">
|
||||
<h4 id="org47f4867"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb908bd9" class="outline-3">
|
||||
<h3 id="orgb908bd9"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org9877a0f" class="outline-3">
|
||||
<h3 id="org9877a0f"><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-org2a5682e" class="outline-4">
|
||||
<h4 id="org2a5682e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8586663" class="outline-4">
|
||||
<h4 id="org8586663"><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-orgbfc5811" class="outline-4">
|
||||
<h4 id="orgbfc5811"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org95d41ce" class="outline-4">
|
||||
<h4 id="org95d41ce"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf916218" class="outline-4">
|
||||
<h4 id="orgf916218"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgb5be334" class="outline-4">
|
||||
<h4 id="orgb5be334"><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="org01a57b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org64699ac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1e369e" class="outline-4">
|
||||
<h4 id="orga1e369e"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgb3b2a1b" class="outline-4">
|
||||
<h4 id="orgb3b2a1b"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb59f7c1" class="outline-3">
|
||||
<h3 id="orgb59f7c1"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgd1d172a" class="outline-3">
|
||||
<h3 id="orgd1d172a"><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-org1083a13" class="outline-4">
|
||||
<h4 id="org1083a13"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2e021d1" class="outline-4">
|
||||
<h4 id="org2e021d1"><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-org9b3860f" class="outline-4">
|
||||
<h4 id="org9b3860f"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org040a7b4" class="outline-4">
|
||||
<h4 id="org040a7b4"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5ea625" class="outline-4">
|
||||
<h4 id="orgd5ea625"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org3fa44e0" class="outline-4">
|
||||
<h4 id="org3fa44e0"><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="org52655de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga970071" 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-org12d04b0" class="outline-4">
|
||||
<h4 id="org12d04b0"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org707dd00" class="outline-4">
|
||||
<h4 id="org707dd00"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org87fcd75" class="outline-3">
|
||||
<h3 id="org87fcd75"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org7890691" class="outline-3">
|
||||
<h3 id="org7890691"><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-org0c6b33d" class="outline-4">
|
||||
<h4 id="org0c6b33d"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org4b169e8" class="outline-4">
|
||||
<h4 id="org4b169e8"><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-org1fd8f61" class="outline-4">
|
||||
<h4 id="org1fd8f61"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgdea8490" class="outline-4">
|
||||
<h4 id="orgdea8490"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec070f8" class="outline-4">
|
||||
<h4 id="orgec070f8"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgd9ab035" class="outline-4">
|
||||
<h4 id="orgd9ab035"><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="org7387a99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9dfc23c" 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-org5714cba" class="outline-4">
|
||||
<h4 id="org5714cba"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org7e2f73d" class="outline-4">
|
||||
<h4 id="org7e2f73d"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#orgb4e8b33">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org289bb16">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgbae44b0">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgeabf9bb">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#orge7da2b6">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org07dff7c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf40ef34">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgaec8030">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4e8b33" class="outline-2">
|
||||
<h2 id="orgb4e8b33"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orge7da2b6" class="outline-2">
|
||||
<h2 id="orge7da2b6"><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-org289bb16" class="outline-2">
|
||||
<h2 id="org289bb16"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org07dff7c" class="outline-2">
|
||||
<h2 id="org07dff7c"><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-orgbae44b0" class="outline-2">
|
||||
<h2 id="orgbae44b0"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgf40ef34" class="outline-2">
|
||||
<h2 id="orgf40ef34"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -645,8 +645,8 @@ successful deallocation of the memory block.</li>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgeabf9bb" class="outline-2">
|
||||
<h2 id="orgeabf9bb"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-orgaec8030" class="outline-2">
|
||||
<h2 id="orgaec8030"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
186
qmckl_mo.html
186
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#orgd55e6f8">1. Context</a>
|
||||
<li><a href="#orge6b3054">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8ca5079">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd80f71a">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1c0f391">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org1e691eb">1.4. Access functions</a>
|
||||
<li><a href="#org4ab416c">1.1. Data structure</a></li>
|
||||
<li><a href="#org0e01ad9">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgdad6f31">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org1581e56">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org2b0fcd0">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org23eeb53">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6ed1ec1">1.5. Update</a>
|
||||
<li><a href="#org4e964b0">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org79aca68">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org6ca5aa9">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb67ada3">2. Computation</a>
|
||||
<li><a href="#org8f0b6bd">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8308c34">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org79af642">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orga13b070">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org133cf7f">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org7897382">2.2.1. Get</a></li>
|
||||
<li><a href="#orge8cab05">2.2.2. Provide</a></li>
|
||||
<li><a href="#org269882f">2.2.3. Compute</a></li>
|
||||
<li><a href="#org0973d06">2.2.4. HPC version</a></li>
|
||||
<li><a href="#orgfc991d5">2.2.1. Get</a></li>
|
||||
<li><a href="#org2ab68bf">2.2.2. Provide</a></li>
|
||||
<li><a href="#org986b044">2.2.3. Compute</a></li>
|
||||
<li><a href="#org80888a2">2.2.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12b8f94">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgcb9a307">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org2458934">2.3.1. Get</a></li>
|
||||
<li><a href="#org59847e7">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2459536">2.3.3. Compute</a></li>
|
||||
<li><a href="#orge884a4f">2.3.4. HPC version</a></li>
|
||||
<li><a href="#org4bc9c78">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd478e6c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org13d9fc5">2.3.3. Compute</a></li>
|
||||
<li><a href="#org8fad9aa">2.3.4. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org503e6c0">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#org0c38949">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2bfea7">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgfafb888">2.4.2. HPC version</a></li>
|
||||
<li><a href="#orgfc2b8ae">2.4.1. Compute</a></li>
|
||||
<li><a href="#org4f45668">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27d4ce7">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#org2e26454">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org38f8563">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgc32dae9">2.5.2. HPC version</a></li>
|
||||
<li><a href="#org17dd9bd">2.5.1. Compute</a></li>
|
||||
<li><a href="#orgada69b7">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e77f4c">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orge9ddf07">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6d0883">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org1595ad4">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org268c91a">2.7. Test</a></li>
|
||||
<li><a href="#org421bb96">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd55e6f8" class="outline-2">
|
||||
<h2 id="orgd55e6f8"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge6b3054" class="outline-2">
|
||||
<h2 id="orge6b3054"><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-org8ca5079" class="outline-3">
|
||||
<h3 id="org8ca5079"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4ab416c" class="outline-3">
|
||||
<h3 id="org4ab416c"><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-orgd80f71a" class="outline-3">
|
||||
<h3 id="orgd80f71a"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0e01ad9" class="outline-3">
|
||||
<h3 id="org0e01ad9"><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-org1c0f391" class="outline-3">
|
||||
<h3 id="org1c0f391"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-orgdad6f31" class="outline-3">
|
||||
<h3 id="orgdad6f31"><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-org1e691eb" class="outline-3">
|
||||
<h3 id="org1e691eb"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org1581e56" class="outline-3">
|
||||
<h3 id="org1581e56"><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-org2b0fcd0" class="outline-4">
|
||||
<h4 id="org2b0fcd0"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org23eeb53" class="outline-4">
|
||||
<h4 id="org23eeb53"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ed1ec1" class="outline-3">
|
||||
<h3 id="org6ed1ec1"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-org4e964b0" class="outline-3">
|
||||
<h3 id="org4e964b0"><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-org79aca68" class="outline-4">
|
||||
<h4 id="org79aca68"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6ca5aa9" class="outline-4">
|
||||
<h4 id="org6ca5aa9"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb67ada3" class="outline-2">
|
||||
<h2 id="orgb67ada3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8f0b6bd" class="outline-2">
|
||||
<h2 id="org8f0b6bd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8308c34" class="outline-3">
|
||||
<h3 id="org8308c34"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orga13b070" class="outline-3">
|
||||
<h3 id="orga13b070"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org79af642" class="outline-3">
|
||||
<h3 id="org79af642"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org133cf7f" class="outline-3">
|
||||
<h3 id="org133cf7f"><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-org7897382" class="outline-4">
|
||||
<h4 id="org7897382"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfc991d5" class="outline-4">
|
||||
<h4 id="orgfc991d5"><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-orge8cab05" class="outline-4">
|
||||
<h4 id="orge8cab05"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org2ab68bf" class="outline-4">
|
||||
<h4 id="org2ab68bf"><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-org269882f" class="outline-4">
|
||||
<h4 id="org269882f"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-org986b044" class="outline-4">
|
||||
<h4 id="org986b044"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org3ed3620" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfbb9dda" 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-org0973d06" class="outline-4">
|
||||
<h4 id="org0973d06"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org80888a2" class="outline-4">
|
||||
<h4 id="org80888a2"><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-org12b8f94" class="outline-3">
|
||||
<h3 id="org12b8f94"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgcb9a307" class="outline-3">
|
||||
<h3 id="orgcb9a307"><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-org2458934" class="outline-4">
|
||||
<h4 id="org2458934"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org4bc9c78" class="outline-4">
|
||||
<h4 id="org4bc9c78"><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-org59847e7" class="outline-4">
|
||||
<h4 id="org59847e7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd478e6c" class="outline-4">
|
||||
<h4 id="orgd478e6c"><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-org2459536" class="outline-4">
|
||||
<h4 id="org2459536"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-org13d9fc5" class="outline-4">
|
||||
<h4 id="org13d9fc5"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org4dcb89b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c0038c" 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-orge884a4f" class="outline-4">
|
||||
<h4 id="orge884a4f"><span class="section-number-4">2.3.4</span> HPC version</h4>
|
||||
<div id="outline-container-org8fad9aa" class="outline-4">
|
||||
<h4 id="org8fad9aa"><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-org503e6c0" class="outline-3">
|
||||
<h3 id="org503e6c0"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-org0c38949" class="outline-3">
|
||||
<h3 id="org0c38949"><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-orgc2bfea7" class="outline-4">
|
||||
<h4 id="orgc2bfea7"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-orgfc2b8ae" class="outline-4">
|
||||
<h4 id="orgfc2b8ae"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="org277222f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6a4d0a" 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-orgfafb888" class="outline-4">
|
||||
<h4 id="orgfafb888"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org4f45668" class="outline-4">
|
||||
<h4 id="org4f45668"><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-org27d4ce7" class="outline-3">
|
||||
<h3 id="org27d4ce7"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-org2e26454" class="outline-3">
|
||||
<h3 id="org2e26454"><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-org38f8563" class="outline-4">
|
||||
<h4 id="org38f8563"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-org17dd9bd" class="outline-4">
|
||||
<h4 id="org17dd9bd"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org44eea5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cfe5bb" 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-orgc32dae9" class="outline-4">
|
||||
<h4 id="orgc32dae9"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-orgada69b7" class="outline-4">
|
||||
<h4 id="orgada69b7"><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-org6e77f4c" class="outline-3">
|
||||
<h3 id="org6e77f4c"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orge9ddf07" class="outline-3">
|
||||
<h3 id="orge9ddf07"><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-orgc6d0883" class="outline-4">
|
||||
<h4 id="orgc6d0883"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1595ad4" class="outline-4">
|
||||
<h4 id="org1595ad4"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org268c91a" class="outline-3">
|
||||
<h3 id="org268c91a"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-org421bb96" class="outline-3">
|
||||
<h3 id="org421bb96"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#org6e441dc">1. Context</a>
|
||||
<li><a href="#org1599d78">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5b9750f">1.1. Data structure</a></li>
|
||||
<li><a href="#org24bdc72">1.2. Access functions</a></li>
|
||||
<li><a href="#org0eb7229">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf1a306b">1.4. Test</a></li>
|
||||
<li><a href="#orgab24f6e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb329919">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd76ae6b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9298518">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3bec3dc">2. Computation</a>
|
||||
<li><a href="#orgd4e3673">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org2de5bd8">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc96d376">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1cbb1fe">2.1.1. Get</a></li>
|
||||
<li><a href="#orge7c32b3">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga47a7bb">2.1.3. Test</a></li>
|
||||
<li><a href="#org56d990b">2.1.1. Get</a></li>
|
||||
<li><a href="#orga1ce11d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org812f2fd">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc63cec4">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgd30fee2">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8b5a6bb">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb9ae90c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orga4b9e5a">2.2.3. Test</a></li>
|
||||
<li><a href="#org35c09d2">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb6162f4">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdb55322">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-org6e441dc" class="outline-2">
|
||||
<h2 id="org6e441dc"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1599d78" class="outline-2">
|
||||
<h2 id="org1599d78"><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-org5b9750f" class="outline-3">
|
||||
<h3 id="org5b9750f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgab24f6e" class="outline-3">
|
||||
<h3 id="orgab24f6e"><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-org24bdc72" class="outline-3">
|
||||
<h3 id="org24bdc72"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb329919" class="outline-3">
|
||||
<h3 id="orgb329919"><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-org0eb7229" class="outline-3">
|
||||
<h3 id="org0eb7229"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd76ae6b" class="outline-3">
|
||||
<h3 id="orgd76ae6b"><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-orgf1a306b" class="outline-3">
|
||||
<h3 id="orgf1a306b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9298518" class="outline-3">
|
||||
<h3 id="org9298518"><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-org3bec3dc" class="outline-2">
|
||||
<h2 id="org3bec3dc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgd4e3673" class="outline-2">
|
||||
<h2 id="orgd4e3673"><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-org2de5bd8" class="outline-3">
|
||||
<h3 id="org2de5bd8"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc96d376" class="outline-3">
|
||||
<h3 id="orgc96d376"><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-org1cbb1fe" class="outline-4">
|
||||
<h4 id="org1cbb1fe"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org56d990b" class="outline-4">
|
||||
<h4 id="org56d990b"><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-orge7c32b3" class="outline-4">
|
||||
<h4 id="orge7c32b3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga1ce11d" class="outline-4">
|
||||
<h4 id="orga1ce11d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb42f027" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2c49f70" 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-orga47a7bb" class="outline-4">
|
||||
<h4 id="orga47a7bb"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org812f2fd" class="outline-4">
|
||||
<h4 id="org812f2fd"><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-orgc63cec4" class="outline-3">
|
||||
<h3 id="orgc63cec4"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgd30fee2" class="outline-3">
|
||||
<h3 id="orgd30fee2"><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-org8b5a6bb" class="outline-4">
|
||||
<h4 id="org8b5a6bb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org35c09d2" class="outline-4">
|
||||
<h4 id="org35c09d2"><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-orgb9ae90c" class="outline-4">
|
||||
<h4 id="orgb9ae90c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb6162f4" class="outline-4">
|
||||
<h4 id="orgb6162f4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org54bd2e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71d54f6" 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-orga4b9e5a" class="outline-4">
|
||||
<h4 id="orga4b9e5a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgdb55322" class="outline-4">
|
||||
<h4 id="orgdb55322"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#org45682c5">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgce4b6c9">2. Precision</a></li>
|
||||
<li><a href="#org6e2d962">3. Range</a></li>
|
||||
<li><a href="#orgcfcf99f">4. Helper functions</a></li>
|
||||
<li><a href="#org61384f0">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org33c2bb9">2. Precision</a></li>
|
||||
<li><a href="#org3a9793d">3. Range</a></li>
|
||||
<li><a href="#org35839f3">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45682c5" class="outline-2">
|
||||
<h2 id="org45682c5"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org61384f0" class="outline-2">
|
||||
<h2 id="org61384f0"><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="org6dda3c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6fce123" 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-orgce4b6c9" class="outline-2">
|
||||
<h2 id="orgce4b6c9"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org33c2bb9" class="outline-2">
|
||||
<h2 id="org33c2bb9"><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-org6e2d962" class="outline-2">
|
||||
<h2 id="org6e2d962"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org3a9793d" class="outline-2">
|
||||
<h2 id="org3a9793d"><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-orgcfcf99f" class="outline-2">
|
||||
<h2 id="orgcfcf99f"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org35839f3" class="outline-2">
|
||||
<h2 id="org35839f3"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -594,7 +594,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#orge6d3e73">1. Context</a>
|
||||
<li><a href="#org31264f1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga5cdbd1">1.1. Data structure</a></li>
|
||||
<li><a href="#orga3065e3">1.2. Access functions</a>
|
||||
<li><a href="#orgaca999c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfd6c40e">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org0d32294">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org068aeb5">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#orgc7ff489">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org3f554d8">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb64fc00">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1790499">1.4. Test</a></li>
|
||||
<li><a href="#org3766cfb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org81505bc">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6d3e73" class="outline-2">
|
||||
<h2 id="orge6d3e73"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org31264f1" class="outline-2">
|
||||
<h2 id="org31264f1"><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-orga5cdbd1" class="outline-3">
|
||||
<h3 id="orga5cdbd1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgaca999c" class="outline-3">
|
||||
<h3 id="orgaca999c"><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-orga3065e3" class="outline-3">
|
||||
<h3 id="orga3065e3"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfd6c40e" class="outline-3">
|
||||
<h3 id="orgfd6c40e"><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-org0d32294" class="outline-4">
|
||||
<h4 id="org0d32294"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-orgc7ff489" class="outline-4">
|
||||
<h4 id="orgc7ff489"><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-org068aeb5" class="outline-4">
|
||||
<h4 id="org068aeb5"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org3f554d8" class="outline-4">
|
||||
<h4 id="org3f554d8"><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-orgb64fc00" class="outline-3">
|
||||
<h3 id="orgb64fc00"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3766cfb" class="outline-3">
|
||||
<h3 id="org3766cfb"><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-org1790499" class="outline-3">
|
||||
<h3 id="org1790499"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org81505bc" class="outline-3">
|
||||
<h3 id="org81505bc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#orge6a3610">1. Headers</a></li>
|
||||
<li><a href="#orga07db2a">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgd15da2f">1. Headers</a></li>
|
||||
<li><a href="#org2a4df63">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org4644d9b">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgc9b23c9">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org00e1777">2.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc7f5049">2.1.2. API</a></li>
|
||||
<li><a href="#org5f007ff">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf929acb">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org09799b8">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org2e2c708">2.1.2. API</a></li>
|
||||
<li><a href="#org6fce6c1">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org365d67a">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org517f2bc">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org22453b3">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org43f8fa2">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8a3c97c">2.1.6. C sources</a></li>
|
||||
<li><a href="#org0db14ca">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org15c51a7">2.1.8. Performance</a></li>
|
||||
<li><a href="#org5105b7c">2.1.9. Tests</a></li>
|
||||
<li><a href="#org8ea4668">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org88d23ce">2.1.6. C sources</a></li>
|
||||
<li><a href="#org446ee7d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orge0d2187">2.1.8. Performance</a></li>
|
||||
<li><a href="#org26be9e4">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb138209">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#orgd8f5df5">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc910225">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#orgfe61010">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org33e4637">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd5fc27a">3.1.2. API</a></li>
|
||||
<li><a href="#org258bb2b">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgc3937b2">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org702d526">3.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc2d3286">3.1.2. API</a></li>
|
||||
<li><a href="#org43ce18a">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org6a48702">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org952b60b">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org2401422">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b5a8d3">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orge1c4b22">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgfc83e61">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org99d89e8">3.1.8. Performance</a></li>
|
||||
<li><a href="#org768069b">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgeb8d201">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgf4ec7cf">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgfe72a94">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org438e01a">4. Woodbury 2x2</a>
|
||||
<li><a href="#org80caed9">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgaacff34">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org2e47154">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7ea3144">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org143ce28">4.1.2. API</a></li>
|
||||
<li><a href="#orged61876">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org262a35b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orge4124bf">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgb77e070">4.1.2. API</a></li>
|
||||
<li><a href="#org9bcc207">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org47fa8ff">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org567be8e">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgcb46b04">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce323ea">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd72bbdd">4.1.6. C sources</a></li>
|
||||
<li><a href="#org7f1bfd7">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org959e515">4.1.8. Performance</a></li>
|
||||
<li><a href="#org80601ae">4.1.9. Tests</a></li>
|
||||
<li><a href="#orgd7e2db1">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org59817a3">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgacb5b7b">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc1108a3">4.1.8. Performance</a></li>
|
||||
<li><a href="#org9b775aa">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0beb623">5. Woodbury 3x3</a>
|
||||
<li><a href="#orgf7175e8">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orga6844af">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org49bba2f">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org935c83b">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf2b7a39">5.1.2. API</a></li>
|
||||
<li><a href="#org814ee17">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org0926b46">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org14da4f6">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org6709796">5.1.2. API</a></li>
|
||||
<li><a href="#org795804e">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org1a1ee2a">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org948ad60">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgc56b15b">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org449f8dc">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org483d149">5.1.6. C sources</a></li>
|
||||
<li><a href="#org247982e">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc6d126f">5.1.8. Performance</a></li>
|
||||
<li><a href="#org34a7dfe">5.1.9. Tests</a></li>
|
||||
<li><a href="#orgdfd087d">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org8203a83">5.1.6. C sources</a></li>
|
||||
<li><a href="#orgc75d1d3">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org80b4372">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgff78d74">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6ec0ea">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org68814f7">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org91a8b1e">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#orga10eaad">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6ff5077">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org0d7501d">6.1.2. API</a></li>
|
||||
<li><a href="#orga7fd7aa">6.1.3. Requirements</a></li>
|
||||
<li><a href="#orgbc3c2ae">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org2715475">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org3b37456">6.1.2. API</a></li>
|
||||
<li><a href="#orgec6d93a">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org4c1bb45">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org8c37e4d">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org88db131">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7b8d0f">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org500ae3a">6.1.6. C source</a></li>
|
||||
<li><a href="#org0625a1b">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orga071f75">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org3156024">6.1.9. Test</a></li>
|
||||
<li><a href="#org2a07f63">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org9da4aa5">6.1.6. C source</a></li>
|
||||
<li><a href="#orgc24129c">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org2bcf937">6.1.8. Performance…</a></li>
|
||||
<li><a href="#orgf92e7dd">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd8a1671">7. End of files</a></li>
|
||||
<li><a href="#org13aa35e">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6a3610" class="outline-2">
|
||||
<h2 id="orge6a3610"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgd15da2f" class="outline-2">
|
||||
<h2 id="orgd15da2f"><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-orga07db2a" class="outline-2">
|
||||
<h2 id="orga07db2a"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org2a4df63" class="outline-2">
|
||||
<h2 id="org2a4df63"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4644d9b" class="outline-3">
|
||||
<h3 id="org4644d9b"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgc9b23c9" class="outline-3">
|
||||
<h3 id="orgc9b23c9"><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-org00e1777" class="outline-4">
|
||||
<h4 id="org00e1777"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org09799b8" class="outline-4">
|
||||
<h4 id="org09799b8"><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-orgc7f5049" class="outline-4">
|
||||
<h4 id="orgc7f5049"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org2e2c708" class="outline-4">
|
||||
<h4 id="org2e2c708"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgb19bcfd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75fcb20" 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-org5f007ff" class="outline-4">
|
||||
<h4 id="org5f007ff"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org6fce6c1" class="outline-4">
|
||||
<h4 id="org6fce6c1"><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-orgf929acb" class="outline-4">
|
||||
<h4 id="orgf929acb"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org365d67a" class="outline-4">
|
||||
<h4 id="org365d67a"><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-org517f2bc" class="outline-5">
|
||||
<h5 id="org517f2bc"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org22453b3" class="outline-5">
|
||||
<h5 id="org22453b3"><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-org43f8fa2" class="outline-4">
|
||||
<h4 id="org43f8fa2"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org8ea4668" class="outline-4">
|
||||
<h4 id="org8ea4668"><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-org8a3c97c" class="outline-4">
|
||||
<h4 id="org8a3c97c"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org88d23ce" class="outline-4">
|
||||
<h4 id="org88d23ce"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<p>
|
||||
Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
|
||||
@ -905,7 +905,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
<code>qmckl_exit_code qmckl_sm_naive_{Dim}</code> is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org7818e47"><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="org6a948ec"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_naive_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -981,7 +981,7 @@ multiple of <code>SIMD_LENGTH</code>.
|
||||
This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org87b69d7"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgcfdb350"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_naive_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> const uint64_t N_updates,</span>
|
||||
@ -1065,7 +1065,7 @@ This is the kernel generator written in Python. It uses the kernel generator ran
|
||||
Python script that generated C switch cases that call individual kernel instances.
|
||||
</p>
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgd1ce9cb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orge413108"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: </span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_naive_{Dim}(context,</span>
|
||||
<span style="color: #8b2252;"> N_updates,</span>
|
||||
@ -2705,14 +2705,14 @@ Python script that generated C switch cases that call individual kernel instance
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0db14ca" class="outline-4">
|
||||
<h4 id="org0db14ca"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org446ee7d" class="outline-4">
|
||||
<h4 id="org446ee7d"><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-org15c51a7" class="outline-4">
|
||||
<h4 id="org15c51a7"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orge0d2187" class="outline-4">
|
||||
<h4 id="orge0d2187"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-8">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is
|
||||
@ -2721,8 +2721,8 @@ can never resolve a situation where applying the update causes singular behaviou
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5105b7c" class="outline-4">
|
||||
<h4 id="org5105b7c"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org26be9e4" class="outline-4">
|
||||
<h4 id="org26be9e4"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-2-1-9">
|
||||
<p>
|
||||
The tests for the kernels are executed on datasets that are extracted from a run of
|
||||
@ -2790,17 +2790,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb138209" class="outline-2">
|
||||
<h2 id="orgb138209"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-orgd8f5df5" class="outline-2">
|
||||
<h2 id="orgd8f5df5"><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-orgc910225" class="outline-3">
|
||||
<h3 id="orgc910225"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-orgfe61010" class="outline-3">
|
||||
<h3 id="orgfe61010"><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-org33e4637" class="outline-4">
|
||||
<h4 id="org33e4637"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org702d526" class="outline-4">
|
||||
<h4 id="org702d526"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<p>
|
||||
<code>qmckl_sm_splitting_core</code> is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
|
||||
@ -2828,10 +2828,10 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5fc27a" class="outline-4">
|
||||
<h4 id="orgd5fc27a"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-orgc2d3286" class="outline-4">
|
||||
<h4 id="orgc2d3286"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orge4a1c42" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2696c24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2940,8 +2940,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org258bb2b" class="outline-4">
|
||||
<h4 id="org258bb2b"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org43ce18a" class="outline-4">
|
||||
<h4 id="org43ce18a"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
@ -2958,8 +2958,8 @@ If the determinant is passed it will only be partially updated if there were any
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3937b2" class="outline-4">
|
||||
<h4 id="orgc3937b2"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org6a48702" class="outline-4">
|
||||
<h4 id="org6a48702"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -3075,8 +3075,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org952b60b" class="outline-5">
|
||||
<h5 id="org952b60b"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org2401422" class="outline-5">
|
||||
<h5 id="org2401422"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-3-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -3089,8 +3089,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b5a8d3" class="outline-4">
|
||||
<h4 id="org3b5a8d3"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org768069b" class="outline-4">
|
||||
<h4 id="org768069b"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-3-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core</span> (
|
||||
@ -3145,8 +3145,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1c4b22" class="outline-4">
|
||||
<h4 id="orge1c4b22"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgeb8d201" class="outline-4">
|
||||
<h4 id="orgeb8d201"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting_core_hpc</span>(
|
||||
@ -3235,7 +3235,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org15aa4e4"><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="org27c1021"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_sm_splitting_core_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">N_updates</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
@ -3319,7 +3319,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org19404c2"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgd68665e"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> const qmckl_context context,</span>
|
||||
<span style="color: #8b2252;"> uint64_t N_updates,</span>
|
||||
@ -3411,7 +3411,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="orgfabd24f"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgb7ca4bb"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> return qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -5379,14 +5379,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc83e61" class="outline-4">
|
||||
<h4 id="orgfc83e61"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgf4ec7cf" class="outline-4">
|
||||
<h4 id="orgf4ec7cf"><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-org99d89e8" class="outline-4">
|
||||
<h4 id="org99d89e8"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgfe72a94" class="outline-4">
|
||||
<h4 id="orgfe72a94"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-8">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -5398,17 +5398,17 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org438e01a" class="outline-2">
|
||||
<h2 id="org438e01a"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org80caed9" class="outline-2">
|
||||
<h2 id="org80caed9"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgaacff34" class="outline-3">
|
||||
<h3 id="orgaacff34"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org2e47154" class="outline-3">
|
||||
<h3 id="org2e47154"><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-org7ea3144" class="outline-4">
|
||||
<h4 id="org7ea3144"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orge4124bf" class="outline-4">
|
||||
<h4 id="orge4124bf"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -5432,10 +5432,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org143ce28" class="outline-4">
|
||||
<h4 id="org143ce28"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-orgb77e070" class="outline-4">
|
||||
<h4 id="orgb77e070"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="orgaa020e2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2229291" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -5516,8 +5516,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged61876" class="outline-4">
|
||||
<h4 id="orged61876"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org9bcc207" class="outline-4">
|
||||
<h4 id="org9bcc207"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -5531,8 +5531,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org262a35b" class="outline-4">
|
||||
<h4 id="org262a35b"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org47fa8ff" class="outline-4">
|
||||
<h4 id="org47fa8ff"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -5668,8 +5668,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org567be8e" class="outline-5">
|
||||
<h5 id="org567be8e"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgcb46b04" class="outline-5">
|
||||
<h5 id="orgcb46b04"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-4-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -5682,8 +5682,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce323ea" class="outline-4">
|
||||
<h4 id="orgce323ea"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgd7e2db1" class="outline-4">
|
||||
<h4 id="orgd7e2db1"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-4-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2</span> (
|
||||
@ -5726,8 +5726,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd72bbdd" class="outline-4">
|
||||
<h4 id="orgd72bbdd"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org59817a3" class="outline-4">
|
||||
<h4 id="org59817a3"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-4-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2x2_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -5817,7 +5817,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgfd1feed"><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="orgb7ba2a5"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_2x2_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -7767,14 +7767,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f1bfd7" class="outline-4">
|
||||
<h4 id="org7f1bfd7"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgacb5b7b" class="outline-4">
|
||||
<h4 id="orgacb5b7b"><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-org959e515" class="outline-4">
|
||||
<h4 id="org959e515"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgc1108a3" class="outline-4">
|
||||
<h4 id="orgc1108a3"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -7783,8 +7783,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80601ae" class="outline-4">
|
||||
<h4 id="org80601ae"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org9b775aa" class="outline-4">
|
||||
<h4 id="org9b775aa"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-4-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates2 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -7821,17 +7821,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0beb623" class="outline-2">
|
||||
<h2 id="org0beb623"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgf7175e8" class="outline-2">
|
||||
<h2 id="orgf7175e8"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orga6844af" class="outline-3">
|
||||
<h3 id="orga6844af"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org49bba2f" class="outline-3">
|
||||
<h3 id="org49bba2f"><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-org935c83b" class="outline-4">
|
||||
<h4 id="org935c83b"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org14da4f6" class="outline-4">
|
||||
<h4 id="org14da4f6"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<p>
|
||||
The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -7855,10 +7855,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2b7a39" class="outline-4">
|
||||
<h4 id="orgf2b7a39"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-org6709796" class="outline-4">
|
||||
<h4 id="org6709796"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org9437f93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org58c4597" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -7939,8 +7939,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org814ee17" class="outline-4">
|
||||
<h4 id="org814ee17"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org795804e" class="outline-4">
|
||||
<h4 id="org795804e"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
@ -7954,8 +7954,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0926b46" class="outline-4">
|
||||
<h4 id="org0926b46"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1a1ee2a" class="outline-4">
|
||||
<h4 id="org1a1ee2a"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -8100,8 +8100,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org948ad60" class="outline-5">
|
||||
<h5 id="org948ad60"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgc56b15b" class="outline-5">
|
||||
<h5 id="orgc56b15b"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-5-1-4-1">
|
||||
<p>
|
||||
The function <code>qmckl_sm_splitting_core_doc</code> makes sure that
|
||||
@ -8114,8 +8114,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org449f8dc" class="outline-4">
|
||||
<h4 id="org449f8dc"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-orgdfd087d" class="outline-4">
|
||||
<h4 id="orgdfd087d"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-5-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3</span> (
|
||||
@ -8158,8 +8158,8 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org483d149" class="outline-4">
|
||||
<h4 id="org483d149"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org8203a83" class="outline-4">
|
||||
<h4 id="org8203a83"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div class="outline-text-4" id="text-5-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3x3_hpc</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -8269,7 +8269,7 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org981937b"><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="orge7a2051"><span style="color: #a020f0;">static</span> <span style="color: #a020f0;">inline</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">qmckl_woodbury_3x3_</span>{Dim}(
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">__restrict</span> Updates,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">uint64_t</span>* <span style="color: #a0522d;">__restrict</span> Updates_index,
|
||||
@ -10639,14 +10639,14 @@ exposed in <code>qmckl.h</code> and <code>qmckl_f.F90</code>, but
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org247982e" class="outline-4">
|
||||
<h4 id="org247982e"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc75d1d3" class="outline-4">
|
||||
<h4 id="orgc75d1d3"><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-orgc6d126f" class="outline-4">
|
||||
<h4 id="orgc6d126f"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org80b4372" class="outline-4">
|
||||
<h4 id="org80b4372"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-5-1-8">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -10655,8 +10655,8 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34a7dfe" class="outline-4">
|
||||
<h4 id="org34a7dfe"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgff78d74" class="outline-4">
|
||||
<h4 id="orgff78d74"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div class="outline-text-4" id="text-5-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -10693,17 +10693,17 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge6ec0ea" class="outline-2">
|
||||
<h2 id="orge6ec0ea"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org68814f7" class="outline-2">
|
||||
<h2 id="org68814f7"><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-org91a8b1e" class="outline-3">
|
||||
<h3 id="org91a8b1e"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-orga10eaad" class="outline-3">
|
||||
<h3 id="orga10eaad"><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-org6ff5077" class="outline-4">
|
||||
<h4 id="org6ff5077"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org2715475" class="outline-4">
|
||||
<h4 id="org2715475"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -10727,10 +10727,10 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d7501d" class="outline-4">
|
||||
<h4 id="org0d7501d"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org3b37456" class="outline-4">
|
||||
<h4 id="org3b37456"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org6a0a17f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e3bcf4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -10818,8 +10818,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7fd7aa" class="outline-4">
|
||||
<h4 id="orga7fd7aa"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgec6d93a" class="outline-4">
|
||||
<h4 id="orgec6d93a"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -10834,8 +10834,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc3c2ae" class="outline-4">
|
||||
<h4 id="orgbc3c2ae"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org4c1bb45" class="outline-4">
|
||||
<h4 id="org4c1bb45"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
|
||||
@ -10914,8 +10914,8 @@ not be used in real workloads.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c37e4d" class="outline-5">
|
||||
<h5 id="org8c37e4d"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org88db131" class="outline-5">
|
||||
<h5 id="org88db131"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div class="outline-text-5" id="text-6-1-4-1">
|
||||
<p>
|
||||
The following Fortran function <code>qmckl_sm_splitting_core_doc</code> makes sure
|
||||
@ -10928,8 +10928,8 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7b8d0f" class="outline-4">
|
||||
<h4 id="orgc7b8d0f"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org2a07f63" class="outline-4">
|
||||
<h4 id="org2a07f63"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div class="outline-text-4" id="text-6-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sm_splitting</span> (
|
||||
@ -10975,11 +10975,11 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org500ae3a" class="outline-4">
|
||||
<h4 id="org500ae3a"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-org9da4aa5" class="outline-4">
|
||||
<h4 id="org9da4aa5"><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="orged56481"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgc8f189b"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<span style="color: #8b2252;">case {Dim}: {</span>
|
||||
<span style="color: #8b2252;"> rc = qmckl_sm_splitting_core_{Dim}(</span>
|
||||
<span style="color: #8b2252;"> context,</span>
|
||||
@ -11382,14 +11382,14 @@ for C users and in the module file 'qmckl<sub>f.F90</sub>' for Fortran users.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0625a1b" class="outline-4">
|
||||
<h4 id="org0625a1b"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgc24129c" class="outline-4">
|
||||
<h4 id="orgc24129c"><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-orga071f75" class="outline-4">
|
||||
<h4 id="orga071f75"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org2bcf937" class="outline-4">
|
||||
<h4 id="org2bcf937"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-8">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -11397,8 +11397,8 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3156024" class="outline-4">
|
||||
<h4 id="org3156024"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-orgf92e7dd" class="outline-4">
|
||||
<h4 id="orgf92e7dd"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-6-1-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(Updates3 != <span style="color: #008b8b;">NULL</span>);
|
||||
@ -11436,8 +11436,8 @@ rc = QMCKL_SUCCESS;
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgd8a1671" class="outline-2">
|
||||
<h2 id="orgd8a1671"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org13aa35e" class="outline-2">
|
||||
<h2 id="org13aa35e"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#orga9ac64b">1. CHBrClF</a>
|
||||
<li><a href="#org76ef138">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org13fd901">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgfce8f3f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd90a917">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org7dcf5d8">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgf7afcb9">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org2332124">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgab2a8bd">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org4a5947c">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf8056b">2. N2</a>
|
||||
<li><a href="#org907dcdf">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org48c8e97">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3dfcf0f">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgace6c14">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orga0e66cc">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd073cbe">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org7db2545">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9ac64b" class="outline-2">
|
||||
<h2 id="orga9ac64b"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org76ef138" class="outline-2">
|
||||
<h2 id="org76ef138"><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-org13fd901" class="outline-3">
|
||||
<h3 id="org13fd901"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgf7afcb9" class="outline-3">
|
||||
<h3 id="orgf7afcb9"><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-orgfce8f3f" class="outline-3">
|
||||
<h3 id="orgfce8f3f"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org2332124" class="outline-3">
|
||||
<h3 id="org2332124"><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-orgd90a917" class="outline-3">
|
||||
<h3 id="orgd90a917"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgab2a8bd" class="outline-3">
|
||||
<h3 id="orgab2a8bd"><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-org7dcf5d8" class="outline-3">
|
||||
<h3 id="org7dcf5d8"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4a5947c" class="outline-3">
|
||||
<h3 id="org4a5947c"><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-orgaf8056b" class="outline-2">
|
||||
<h2 id="orgaf8056b"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org907dcdf" class="outline-2">
|
||||
<h2 id="org907dcdf"><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-org48c8e97" class="outline-3">
|
||||
<h3 id="org48c8e97"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga0e66cc" class="outline-3">
|
||||
<h3 id="orga0e66cc"><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-org3dfcf0f" class="outline-3">
|
||||
<h3 id="org3dfcf0f"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd073cbe" class="outline-3">
|
||||
<h3 id="orgd073cbe"><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-orgace6c14" class="outline-3">
|
||||
<h3 id="orgace6c14"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org7db2545" class="outline-3">
|
||||
<h3 id="org7db2545"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:00 -->
|
||||
<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="#org4e3e74a">1. Local functions</a>
|
||||
<li><a href="#org4cad5e3">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgcd256de">1.1. Open file</a></li>
|
||||
<li><a href="#org3b9730e">1.2. Electron</a></li>
|
||||
<li><a href="#org7decf3c">1.3. Nucleus</a>
|
||||
<li><a href="#orgada2e03">1.1. Open file</a></li>
|
||||
<li><a href="#org7cdfbaf">1.2. Electron</a></li>
|
||||
<li><a href="#org5863ff8">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org08a3687">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org80a8918">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org01a90fe">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgf6d6e15">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orga91f2b8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7fbe590">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6363a32">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org219f55c">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org72d2b7b">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgd158d8a">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org0ce76f5">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org4281e03">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga08abef">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb8d67ee">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgd8c2e8f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgeff55bd">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgea1a0e5">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgbc8ca2d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org61b2916">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org10547f4">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgb0e0fcf">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org10f7745">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org125819a">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3c81ca3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgdc4acf3">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org022abcf">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org28bb68f">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org684f22d">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org0a1ea20">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgfdf9202">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org7f69574">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org8018cbf">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orge3287a9">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org573befc">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org369b69c">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgacc166e">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25c93a7">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org8b7677f">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org996c9ee">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org6e4ee35">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org3ff1265">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org792b86f">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6468177">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org97b346c">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76279e1">2. Read everything</a></li>
|
||||
<li><a href="#org1c831fe">3. Test</a>
|
||||
<li><a href="#org4fe3583">2. Read everything</a></li>
|
||||
<li><a href="#org7e0708c">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd93efda">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orga7d2aea">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgc030a49">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org671a1fb">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org86b920b">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org2e17527">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orge097ff2">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgea4b7b3">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-org4e3e74a" class="outline-2">
|
||||
<h2 id="org4e3e74a"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org4cad5e3" class="outline-2">
|
||||
<h2 id="org4cad5e3"><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-orgcd256de" class="outline-3">
|
||||
<h3 id="orgcd256de"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgada2e03" class="outline-3">
|
||||
<h3 id="orgada2e03"><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-org3b9730e" class="outline-3">
|
||||
<h3 id="org3b9730e"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org7cdfbaf" class="outline-3">
|
||||
<h3 id="org7cdfbaf"><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-org7decf3c" class="outline-3">
|
||||
<h3 id="org7decf3c"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org5863ff8" class="outline-3">
|
||||
<h3 id="org5863ff8"><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-org08a3687" class="outline-4">
|
||||
<h4 id="org08a3687"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgf6d6e15" class="outline-4">
|
||||
<h4 id="orgf6d6e15"><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-org80a8918" class="outline-4">
|
||||
<h4 id="org80a8918"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orga91f2b8" class="outline-4">
|
||||
<h4 id="orga91f2b8"><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-org01a90fe" class="outline-4">
|
||||
<h4 id="org01a90fe"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org7fbe590" class="outline-4">
|
||||
<h4 id="org7fbe590"><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-org6363a32" class="outline-3">
|
||||
<h3 id="org6363a32"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org219f55c" class="outline-3">
|
||||
<h3 id="org219f55c"><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-org72d2b7b" class="outline-4">
|
||||
<h4 id="org72d2b7b"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org125819a" class="outline-4">
|
||||
<h4 id="org125819a"><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-orgd158d8a" class="outline-4">
|
||||
<h4 id="orgd158d8a"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3c81ca3" class="outline-4">
|
||||
<h4 id="org3c81ca3"><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-org0ce76f5" class="outline-4">
|
||||
<h4 id="org0ce76f5"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgdc4acf3" class="outline-4">
|
||||
<h4 id="orgdc4acf3"><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-org4281e03" class="outline-4">
|
||||
<h4 id="org4281e03"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org022abcf" class="outline-4">
|
||||
<h4 id="org022abcf"><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-orga08abef" class="outline-4">
|
||||
<h4 id="orga08abef"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org28bb68f" class="outline-4">
|
||||
<h4 id="org28bb68f"><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-orgb8d67ee" class="outline-4">
|
||||
<h4 id="orgb8d67ee"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org684f22d" class="outline-4">
|
||||
<h4 id="org684f22d"><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-orgd8c2e8f" class="outline-4">
|
||||
<h4 id="orgd8c2e8f"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org0a1ea20" class="outline-4">
|
||||
<h4 id="org0a1ea20"><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-orgeff55bd" class="outline-4">
|
||||
<h4 id="orgeff55bd"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgfdf9202" class="outline-4">
|
||||
<h4 id="orgfdf9202"><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-orgea1a0e5" class="outline-4">
|
||||
<h4 id="orgea1a0e5"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org7f69574" class="outline-4">
|
||||
<h4 id="org7f69574"><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-orgbc8ca2d" class="outline-4">
|
||||
<h4 id="orgbc8ca2d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org8018cbf" class="outline-4">
|
||||
<h4 id="org8018cbf"><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-org61b2916" class="outline-4">
|
||||
<h4 id="org61b2916"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orge3287a9" class="outline-4">
|
||||
<h4 id="orge3287a9"><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-org10547f4" class="outline-4">
|
||||
<h4 id="org10547f4"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org573befc" class="outline-4">
|
||||
<h4 id="org573befc"><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-orgb0e0fcf" class="outline-4">
|
||||
<h4 id="orgb0e0fcf"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org369b69c" class="outline-4">
|
||||
<h4 id="org369b69c"><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-org10f7745" class="outline-4">
|
||||
<h4 id="org10f7745"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgacc166e" class="outline-4">
|
||||
<h4 id="orgacc166e"><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-org25c93a7" class="outline-3">
|
||||
<h3 id="org25c93a7"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org8b7677f" class="outline-3">
|
||||
<h3 id="org8b7677f"><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-org996c9ee" class="outline-4">
|
||||
<h4 id="org996c9ee"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org3ff1265" class="outline-4">
|
||||
<h4 id="org3ff1265"><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-org6e4ee35" class="outline-4">
|
||||
<h4 id="org6e4ee35"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org792b86f" class="outline-4">
|
||||
<h4 id="org792b86f"><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-org6468177" class="outline-3">
|
||||
<h3 id="org6468177"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org97b346c" class="outline-3">
|
||||
<h3 id="org97b346c"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org76279e1" class="outline-2">
|
||||
<h2 id="org76279e1"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org4fe3583" class="outline-2">
|
||||
<h2 id="org4fe3583"><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-org1c831fe" class="outline-2">
|
||||
<h2 id="org1c831fe"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org7e0708c" class="outline-2">
|
||||
<h2 id="org7e0708c"><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-orgd93efda" class="outline-4">
|
||||
<h4 id="orgd93efda"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org86b920b" class="outline-4">
|
||||
<h4 id="org86b920b"><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-orga7d2aea" class="outline-4">
|
||||
<h4 id="orga7d2aea"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org2e17527" class="outline-4">
|
||||
<h4 id="org2e17527"><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-orgc030a49" class="outline-4">
|
||||
<h4 id="orgc030a49"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orge097ff2" class="outline-4">
|
||||
<h4 id="orge097ff2"><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-org671a1fb" class="outline-4">
|
||||
<h4 id="org671a1fb"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgea4b7b3" class="outline-4">
|
||||
<h4 id="orgea4b7b3"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2023-09-26 Tue 15:44 -->
|
||||
<!-- 2023-09-27 Wed 14:01 -->
|
||||
<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="#org29b5faf">1. Verificarlo probes</a>
|
||||
<li><a href="#org1e1e3cb">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgea7963a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org32a24c9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org01bfc80">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orga6bf77a">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgaa6dd8f">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd712bae">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org9eee1a3">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgcd8d5a8">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org07db5fd">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org3e80034">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="#orgd960286">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org07e619a">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29b5faf" class="outline-2">
|
||||
<h2 id="org29b5faf"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org1e1e3cb" class="outline-2">
|
||||
<h2 id="org1e1e3cb"><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-orgea7963a" class="outline-3">
|
||||
<h3 id="orgea7963a"><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-orgd712bae" class="outline-3">
|
||||
<h3 id="orgd712bae"><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-org32a24c9" class="outline-3">
|
||||
<h3 id="org32a24c9"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org9eee1a3" class="outline-3">
|
||||
<h3 id="org9eee1a3"><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-org01bfc80" class="outline-3">
|
||||
<h3 id="org01bfc80"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgcd8d5a8" class="outline-3">
|
||||
<h3 id="orgcd8d5a8"><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-orga6bf77a" class="outline-3">
|
||||
<h3 id="orga6bf77a"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org07db5fd" class="outline-3">
|
||||
<h3 id="org07db5fd"><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-orgaa6dd8f" class="outline-3">
|
||||
<h3 id="orgaa6dd8f"><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-org3e80034" class="outline-3">
|
||||
<h3 id="org3e80034"><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-orgd960286" class="outline-2">
|
||||
<h2 id="orgd960286"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org07e619a" class="outline-2">
|
||||
<h2 id="org07e619a"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2023-09-26 Tue 15:44</p>
|
||||
<p class="date">Created: 2023-09-27 Wed 14:01</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