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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-02-23 Fri 10:17 -->
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<!-- 2024-02-23 Fri 10:57 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -375,7 +375,7 @@ and bug reports should be submitted at
|
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</div>
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||||
<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2024-02-23 Fri 10:17</p>
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||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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118
qmckl.html
118
qmckl.html
@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2024-02-23 Fri 10:17 -->
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<!-- 2024-02-23 Fri 10:57 -->
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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="#org16d5a60">1. Installing QMCkl</a>
|
||||
<li><a href="#org716d6c8">1. Installing QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#orgd912f3f">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org15bf77a">1.2. Installing from the source repository (for developers)</a></li>
|
||||
<li><a href="#org67b348b">1.1. Installing from the released tarball (for end users)</a></li>
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||||
<li><a href="#org074968f">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="#orgf3647ed">2. Using QMCkl</a></li>
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||||
<li><a href="#orgd187013">3. Developing in QMCkl</a>
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||||
<li><a href="#org468d031">2. Using QMCkl</a></li>
|
||||
<li><a href="#org1e29d98">3. Developing in QMCkl</a>
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||||
<ul>
|
||||
<li><a href="#orgf40393e">3.1. Literate programming</a></li>
|
||||
<li><a href="#org935d1ce">3.2. Source code editing</a></li>
|
||||
<li><a href="#orgd88d87c">3.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgf243103">3.4. Coding rules</a></li>
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<li><a href="#orgf136f9b">3.5. Design of the library</a></li>
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<li><a href="#org7fb253c">3.6. Naming conventions</a></li>
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||||
<li><a href="#orgd4904bc">3.7. Application programming interface</a></li>
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<li><a href="#org2c19389">3.8. Global state</a></li>
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<li><a href="#org1ee87c4">3.9. Headers</a></li>
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||||
<li><a href="#orgf88d407">3.10. Low-level functions</a></li>
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||||
<li><a href="#org50d8e7f">3.11. High-level functions</a></li>
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||||
<li><a href="#org94422cb">3.12. Numerical precision</a></li>
|
||||
<li><a href="#org23dcc87">3.13. Algorithms</a></li>
|
||||
<li><a href="#orga40c8dd">3.1. Literate programming</a></li>
|
||||
<li><a href="#orgec0fc03">3.2. Source code editing</a></li>
|
||||
<li><a href="#orge7589d6">3.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org062e068">3.4. Coding rules</a></li>
|
||||
<li><a href="#org42905db">3.5. Design of the library</a></li>
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||||
<li><a href="#org28e360b">3.6. Naming conventions</a></li>
|
||||
<li><a href="#org58bc06e">3.7. Application programming interface</a></li>
|
||||
<li><a href="#org22be2db">3.8. Global state</a></li>
|
||||
<li><a href="#org441bae6">3.9. Headers</a></li>
|
||||
<li><a href="#orgde368f0">3.10. Low-level functions</a></li>
|
||||
<li><a href="#org147c67f">3.11. High-level functions</a></li>
|
||||
<li><a href="#org793dc98">3.12. Numerical precision</a></li>
|
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<li><a href="#orgfc56af4">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-org16d5a60" class="outline-2">
|
||||
<h2 id="org16d5a60"><span class="section-number-2">1</span> Installing QMCkl</h2>
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||||
<div id="outline-container-org716d6c8" class="outline-2">
|
||||
<h2 id="org716d6c8"><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>
|
||||
|
||||
<div id="outline-container-orgd912f3f" class="outline-3">
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||||
<h3 id="orgd912f3f"><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-org67b348b" class="outline-3">
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||||
<h3 id="org67b348b"><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-org15bf77a" class="outline-3">
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<h3 id="org15bf77a"><span class="section-number-3">1.2</span> Installing from the source repository (for developers)</h3>
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||||
<div id="outline-container-org074968f" class="outline-3">
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||||
<h3 id="org074968f"><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-orgf3647ed" class="outline-2">
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<h2 id="orgf3647ed"><span class="section-number-2">2</span> Using QMCkl</h2>
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||||
<div id="outline-container-org468d031" class="outline-2">
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<h2 id="org468d031"><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-orgd187013" class="outline-2">
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||||
<h2 id="orgd187013"><span class="section-number-2">3</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org1e29d98" class="outline-2">
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||||
<h2 id="org1e29d98"><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-orgf40393e" class="outline-3">
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<h3 id="orgf40393e"><span class="section-number-3">3.1</span> Literate programming</h3>
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||||
<div id="outline-container-orga40c8dd" class="outline-3">
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||||
<h3 id="orga40c8dd"><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-org935d1ce" class="outline-3">
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<h3 id="org935d1ce"><span class="section-number-3">3.2</span> Source code editing</h3>
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||||
<div id="outline-container-orgec0fc03" class="outline-3">
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<h3 id="orgec0fc03"><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-orgd88d87c" class="outline-3">
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||||
<h3 id="orgd88d87c"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orge7589d6" class="outline-3">
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||||
<h3 id="orge7589d6"><span class="section-number-3">3.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-3-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some
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@ -604,8 +604,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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||||
<div id="outline-container-orgf243103" class="outline-3">
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||||
<h3 id="orgf243103"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org062e068" class="outline-3">
|
||||
<h3 id="org062e068"><span class="section-number-3">3.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-3-4">
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||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgf136f9b" class="outline-3">
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||||
<h3 id="orgf136f9b"><span class="section-number-3">3.5</span> Design of the library</h3>
|
||||
<div id="outline-container-org42905db" class="outline-3">
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||||
<h3 id="org42905db"><span class="section-number-3">3.5</span> Design of the library</h3>
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||||
<div class="outline-text-3" id="text-3-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
@ -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-org7fb253c" class="outline-3">
|
||||
<h3 id="org7fb253c"><span class="section-number-3">3.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org28e360b" class="outline-3">
|
||||
<h3 id="org28e360b"><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-orgd4904bc" class="outline-3">
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||||
<h3 id="orgd4904bc"><span class="section-number-3">3.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org58bc06e" class="outline-3">
|
||||
<h3 id="org58bc06e"><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">
|
||||
<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-org2c19389" class="outline-3">
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<h3 id="org2c19389"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div id="outline-container-org22be2db" class="outline-3">
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||||
<h3 id="org22be2db"><span class="section-number-3">3.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-3-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
|
||||
possible that one single program needs to use multiple instances
|
||||
of the library. To solve this problem we propose to use a pointer
|
||||
to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org3c86370">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org87cacb3">=context=</a> contains the global
|
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state of the library, and is used as the first argument of many
|
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QMCkl functions.
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</p>
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||||
@ -714,8 +714,8 @@ the state is done by setters and getters, prefixed by
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org1ee87c4" class="outline-3">
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||||
<h3 id="org1ee87c4"><span class="section-number-3">3.9</span> Headers</h3>
|
||||
<div id="outline-container-org441bae6" class="outline-3">
|
||||
<h3 id="org441bae6"><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-orgf88d407" class="outline-3">
|
||||
<h3 id="orgf88d407"><span class="section-number-3">3.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-orgde368f0" class="outline-3">
|
||||
<h3 id="orgde368f0"><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="#org3c86370"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org87cacb3"><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-org50d8e7f" class="outline-3">
|
||||
<h3 id="org50d8e7f"><span class="section-number-3">3.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org147c67f" class="outline-3">
|
||||
<h3 id="org147c67f"><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-org94422cb" class="outline-3">
|
||||
<h3 id="org94422cb"><span class="section-number-3">3.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org793dc98" class="outline-3">
|
||||
<h3 id="org793dc98"><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="#org3c86370"><code>context</code></a> variable.
|
||||
specified in the <a href="#org87cacb3"><code>context</code></a> variable.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -909,8 +909,8 @@ following points :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23dcc87" class="outline-3">
|
||||
<h3 id="org23dcc87"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgfc56af4" class="outline-3">
|
||||
<h3 id="orgfc56af4"><span class="section-number-3">3.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-3-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -926,7 +926,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
220
qmckl_ao.html
220
qmckl_ao.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
@ -346,62 +346,62 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orga11bb35">1. Introduction</a></li>
|
||||
<li><a href="#orge54a5d4">2. Context</a>
|
||||
<li><a href="#org5c89c9f">1. Introduction</a></li>
|
||||
<li><a href="#org2287a9b">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org784fef2">2.1. Constant data</a>
|
||||
<li><a href="#orgd08745b">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org362d428">2.1.1. Initialization functions</a>
|
||||
<li><a href="#orgc990908">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc710ab7">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org7605fe6">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#orga899960">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org2e64d5e">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12aeb8d">2.1.2. Access functions</a>
|
||||
<li><a href="#org5d95971">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org09e977d">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#orgee07203">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orga0b8f96">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org2428aab">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fe8df4">2.2. Computed data</a>
|
||||
<li><a href="#org6963761">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbfa66a">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orge2ef7c7">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#orgb70511e">2.2.3. Access functions</a></li>
|
||||
<li><a href="#org5ee0251">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org99634e3">2.2.2. <span class="todo TODO">TODO</span> HPC-specific data structures</a></li>
|
||||
<li><a href="#org63151f9">2.2.3. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e1d7cc">3. Radial part</a>
|
||||
<li><a href="#org5ac708f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga723f9e">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1dcbd83">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2adb974">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org9d43fd1">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga1c0467">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org2630e86">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd0dd92">4. Polynomial part</a>
|
||||
<li><a href="#org7781bfd">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgb46aeb4">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgba5570b">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orgbe591c1">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orgba50208">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org72afb62">5. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org89936c5">5. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li><a href="#org4b371de">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#orgbebdbe5">5.2. Values only</a>
|
||||
<li><a href="#org03e19f4">5.1. Determination of nucleus ranges</a></li>
|
||||
<li><a href="#org7cf8174">5.2. Values only</a>
|
||||
<ul>
|
||||
<li><a href="#orgf4f6bf8">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#org2c0d558">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgc406e82">5.2.3. Interfaces</a></li>
|
||||
<li><a href="#org6f0cb20">5.2.1. Unoptimized version</a></li>
|
||||
<li><a href="#orga56083b">5.2.2. HPC version</a></li>
|
||||
<li><a href="#orgb1644e0">5.2.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9d3780">5.3. Value, gradients, Laplacian</a>
|
||||
<li><a href="#org3ccbf63">5.3. Value, gradients, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#orgddec209">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org3995aaf">5.3.2. HPC version</a></li>
|
||||
<li><a href="#orgf7d2553">5.3.3. Interfaces</a></li>
|
||||
<li><a href="#org46011a7">5.3.1. Reference version</a></li>
|
||||
<li><a href="#org575ab93">5.3.2. HPC version</a></li>
|
||||
<li><a href="#org14f342c">5.3.3. Interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -410,8 +410,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga11bb35" class="outline-2">
|
||||
<h2 id="orga11bb35"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org5c89c9f" class="outline-2">
|
||||
<h2 id="org5c89c9f"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
@ -464,19 +464,19 @@ gradients and Laplacian of the atomic basis functions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge54a5d4" class="outline-2">
|
||||
<h2 id="orge54a5d4"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org2287a9b" class="outline-2">
|
||||
<h2 id="org2287a9b"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org784fef2" class="outline-3">
|
||||
<h3 id="org784fef2"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgd08745b" class="outline-3">
|
||||
<h3 id="orgd08745b"><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="org6103736" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b83f1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -710,7 +710,7 @@ calling the functions:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org350eda5"><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="org35550c9"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
@ -747,7 +747,7 @@ For array variables, use the rule:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org415bff9"><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="org5f3d96e"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
@ -785,17 +785,17 @@ For array variables, use the rule:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org362d428" class="outline-4">
|
||||
<h4 id="org362d428"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-orgc990908" class="outline-4">
|
||||
<h4 id="orgc990908"><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="#orge54a5d4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org2287a9b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc710ab7" class="outline-5">
|
||||
<h5 id="orgc710ab7"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-orga899960" class="outline-5">
|
||||
<h5 id="orga899960"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -919,8 +919,8 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7605fe6" class="outline-5">
|
||||
<h5 id="org7605fe6"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org2e64d5e" class="outline-5">
|
||||
<h5 id="org2e64d5e"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1103,17 +1103,17 @@ called.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12aeb8d" class="outline-4">
|
||||
<h4 id="org12aeb8d"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org5d95971" class="outline-4">
|
||||
<h4 id="org5d95971"><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="#orge54a5d4">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org2287a9b">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09e977d" class="outline-5">
|
||||
<h5 id="org09e977d"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-orga0b8f96" class="outline-5">
|
||||
<h5 id="orga0b8f96"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1235,8 +1235,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee07203" class="outline-5">
|
||||
<h5 id="orgee07203"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org2428aab" class="outline-5">
|
||||
<h5 id="org2428aab"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1420,8 +1420,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fe8df4" class="outline-3">
|
||||
<h3 id="org4fe8df4"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-org6963761" class="outline-3">
|
||||
<h3 id="org6963761"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
@ -1496,8 +1496,8 @@ The following data is computed as described in the next sections:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbfa66a" class="outline-4">
|
||||
<h4 id="orgcbfa66a"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org5ee0251" class="outline-4">
|
||||
<h4 id="org5ee0251"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
@ -1511,8 +1511,8 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2ef7c7" class="outline-4">
|
||||
<h4 id="orge2ef7c7"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div id="outline-container-org99634e3" class="outline-4">
|
||||
<h4 id="org99634e3"><span class="section-number-4">2.2.2</span> <span class="todo TODO">TODO</span> HPC-specific data structures</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<p>
|
||||
For faster access, we provide extra arrays for the shell information as:
|
||||
@ -1542,8 +1542,8 @@ which is a matrix-vector product.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb70511e" class="outline-4">
|
||||
<h4 id="orgb70511e"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div id="outline-container-org63151f9" class="outline-4">
|
||||
<h4 id="org63151f9"><span class="section-number-4">2.2.3</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1556,7 +1556,7 @@ which is a matrix-vector product.
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#org1dcbd83">3.2</a>.
|
||||
See section <a href="#orga1c0467">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1569,7 +1569,7 @@ See section <a href="#org1dcbd83">3.2</a>.
|
||||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org2adb974">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org2630e86">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
@ -1583,7 +1583,7 @@ evaluated at the current coordinates. See section <a href="#org2adb974">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="#org72afb62">5</a>.
|
||||
See section <a href="#org89936c5">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1608,7 +1608,7 @@ Uses the given array to compute the VGL.
|
||||
|
||||
<p>
|
||||
Returns the array of values of the atomic orbitals evaluated at
|
||||
the current coordinates. See section <a href="#org72afb62">5</a>.
|
||||
the current coordinates. See section <a href="#org89936c5">5</a>.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
@ -1627,12 +1627,12 @@ Uses the given array to compute the value.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e1d7cc" class="outline-2">
|
||||
<h2 id="org4e1d7cc"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org5ac708f" class="outline-2">
|
||||
<h2 id="org5ac708f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orga723f9e" class="outline-3">
|
||||
<h3 id="orga723f9e"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org9d43fd1" class="outline-3">
|
||||
<h3 id="org9d43fd1"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1806,10 +1806,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dcbd83" class="outline-3">
|
||||
<h3 id="org1dcbd83"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga1c0467" class="outline-3">
|
||||
<h3 id="orga1c0467"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org378972f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04b85fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1972,10 +1972,10 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2adb974" class="outline-3">
|
||||
<h3 id="org2adb974"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org2630e86" class="outline-3">
|
||||
<h3 id="org2630e86"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org46832f7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c52593" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2232,8 +2232,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd0dd92" class="outline-2">
|
||||
<h2 id="orgdd0dd92"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-org7781bfd" class="outline-2">
|
||||
<h2 id="org7781bfd"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -2253,8 +2253,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb46aeb4" class="outline-3">
|
||||
<h3 id="orgb46aeb4"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgbe591c1" class="outline-3">
|
||||
<h3 id="orgbe591c1"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -2266,7 +2266,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf8ee703" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b7d57d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2365,10 +2365,10 @@ Requirements:
|
||||
|
||||
<span style="color: #228b22;">integer</span> (qmckl_context), <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> n</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldp</span>
|
||||
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> X(n)</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int32_t</span>) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> LMAX(n)</span>
|
||||
<span style="color: #228b22;">real</span> (<span style="color: #008b8b;">c_double</span> ) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> P(ldp,n)</span>
|
||||
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> ldp</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>(qmckl_exit_code) ::<span style="color: #a0522d;"> info</span>
|
||||
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int64_t</span>) ::<span style="color: #a0522d;"> i,k</span>
|
||||
@ -2409,8 +2409,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba5570b" class="outline-3">
|
||||
<h3 id="orgba5570b"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgba50208" class="outline-3">
|
||||
<h3 id="orgba50208"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -2455,7 +2455,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org5615f50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org940536b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3250,12 +3250,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72afb62" class="outline-2">
|
||||
<h2 id="org72afb62"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org89936c5" class="outline-2">
|
||||
<h2 id="org89936c5"><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-org4b371de" class="outline-3">
|
||||
<h3 id="org4b371de"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div id="outline-container-org03e19f4" class="outline-3">
|
||||
<h3 id="org03e19f4"><span class="section-number-3">5.1</span> Determination of nucleus ranges</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
The range of a nucleus is defined as the distance beyond which all
|
||||
@ -3422,14 +3422,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbebdbe5" class="outline-3">
|
||||
<h3 id="orgbebdbe5"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div id="outline-container-org7cf8174" class="outline-3">
|
||||
<h3 id="org7cf8174"><span class="section-number-3">5.2</span> Values only</h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf4f6bf8" class="outline-4">
|
||||
<h4 id="orgf4f6bf8"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div id="outline-container-org6f0cb20" class="outline-4">
|
||||
<h4 id="org6f0cb20"><span class="section-number-4">5.2.1</span> Unoptimized version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<table id="org76b1f3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a82a2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3670,10 +3670,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c0d558" class="outline-4">
|
||||
<h4 id="org2c0d558"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div id="outline-container-orga56083b" class="outline-4">
|
||||
<h4 id="orga56083b"><span class="section-number-4">5.2.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<table id="orgedeb121" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org176bbd8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3831,8 +3831,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc406e82" class="outline-4">
|
||||
<h4 id="orgc406e82"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div id="outline-container-orgb1644e0" class="outline-4">
|
||||
<h4 id="orgb1644e0"><span class="section-number-4">5.2.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_value_doc</span> (
|
||||
@ -3881,14 +3881,14 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9d3780" class="outline-3">
|
||||
<h3 id="orgb9d3780"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div id="outline-container-org3ccbf63" class="outline-3">
|
||||
<h3 id="org3ccbf63"><span class="section-number-3">5.3</span> Value, gradients, Laplacian</h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
</div>
|
||||
<div id="outline-container-orgddec209" class="outline-4">
|
||||
<h4 id="orgddec209"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div id="outline-container-org46011a7" class="outline-4">
|
||||
<h4 id="org46011a7"><span class="section-number-4">5.3.1</span> Reference version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<table id="org969086c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org51ae8d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4157,10 +4157,10 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3995aaf" class="outline-4">
|
||||
<h4 id="org3995aaf"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div id="outline-container-org575ab93" class="outline-4">
|
||||
<h4 id="org575ab93"><span class="section-number-4">5.3.2</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<table id="orgc5af58e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02cb510" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4319,8 +4319,8 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf7d2553" class="outline-4">
|
||||
<h4 id="orgf7d2553"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div id="outline-container-org14f342c" class="outline-4">
|
||||
<h4 id="org14f342c"><span class="section-number-4">5.3.3</span> Interfaces</h4>
|
||||
<div class="outline-text-4" id="text-5-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_ao_vgl_doc</span> (
|
||||
@ -4372,7 +4372,7 @@ of bits of precision (1-53), a range is given.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
184
qmckl_blas.html
184
qmckl_blas.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org030c7e1">-</a></li>
|
||||
<li><a href="#orgef8d2bb">1. Data types</a>
|
||||
<li><a href="#org1902676">-</a></li>
|
||||
<li><a href="#orgce75e53">1. Data types</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbd5fdc">1.1. Vector</a></li>
|
||||
<li><a href="#org71b03d6">1.2. Matrix</a></li>
|
||||
<li><a href="#org6fec69d">1.3. Tensor</a></li>
|
||||
<li><a href="#org7e63c65">1.4. Reshaping</a>
|
||||
<li><a href="#orgcfa3256">1.1. Vector</a></li>
|
||||
<li><a href="#org41bd6a9">1.2. Matrix</a></li>
|
||||
<li><a href="#orgd386896">1.3. Tensor</a></li>
|
||||
<li><a href="#orge6bd1a7">1.4. Reshaping</a>
|
||||
<ul>
|
||||
<li><a href="#org6581d79">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#orgf475833">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org6d60c7e">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#orgab5ec50">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#org9c73a05">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org0fd189a">1.4.6. Tensor -> Matrix</a></li>
|
||||
<li><a href="#orga210ce3">1.4.1. Vector -> Matrix</a></li>
|
||||
<li><a href="#org95df672">1.4.2. Vector -> Tensor</a></li>
|
||||
<li><a href="#org22b973f">1.4.3. Matrix -> Vector</a></li>
|
||||
<li><a href="#org94b5a45">1.4.4. Matrix -> Tensor</a></li>
|
||||
<li><a href="#orge271d61">1.4.5. Tensor -> Vector</a></li>
|
||||
<li><a href="#org710091d">1.4.6. Tensor -> Matrix</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org071b230">1.5. Access macros</a></li>
|
||||
<li><a href="#orgc70a34f">1.6. Set all elements</a>
|
||||
<li><a href="#orgc9cd0aa">1.5. Access macros</a></li>
|
||||
<li><a href="#org5796e89">1.6. Set all elements</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4373f6">1.6.1. Vector</a></li>
|
||||
<li><a href="#org1ded654">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org7cda903">1.6.3. Tensor</a></li>
|
||||
<li><a href="#org4705dbf">1.6.1. Vector</a></li>
|
||||
<li><a href="#org2721ee2">1.6.2. Matrix</a></li>
|
||||
<li><a href="#org075254c">1.6.3. Tensor</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb7749b3">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org0cce618">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
<li><a href="#orgabbb11e">1.7. Copy to/from to <code>double*</code></a></li>
|
||||
<li><a href="#org3426ae1">1.8. Allocate and copy to <code>double*</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2eef77">2. Matrix operations</a>
|
||||
<li><a href="#orgd39bc03">2. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org11af012">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orga6476c7">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#org781ada1">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org3d337b0">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgc474afc">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<li><a href="#org07e04b4">2.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org4c10e3c">2.2. <code>qmckl_dgemm_safe</code></a></li>
|
||||
<li><a href="#orgd4e6ba4">2.3. <code>qmckl_matmul</code></a></li>
|
||||
<li><a href="#org1fa0bf4">2.4. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb907d0b">2.5. <code>qmckl_adjugate_safe</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge912ad5">2.5.1. C interface</a></li>
|
||||
<li><a href="#orgff1d87a">2.5.1. C interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9e0040">2.6. <code>qmckl_transpose</code></a></li>
|
||||
<li><a href="#org3325b21">2.6. <code>qmckl_transpose</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org876cb32">3. Utilities</a></li>
|
||||
<li><a href="#orgbf85422">3. Utilities</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org030c7e1" class="outline-2">
|
||||
<h2 id="org030c7e1">-</h2>
|
||||
<div class="outline-text-2" id="text-org030c7e1">
|
||||
<div id="outline-container-org1902676" class="outline-2">
|
||||
<h2 id="org1902676">-</h2>
|
||||
<div class="outline-text-2" id="text-org1902676">
|
||||
<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-orgef8d2bb" class="outline-2">
|
||||
<h2 id="orgef8d2bb"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div id="outline-container-orgce75e53" class="outline-2">
|
||||
<h2 id="orgce75e53"><span class="section-number-2">1</span> Data types</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcbd5fdc" class="outline-3">
|
||||
<h3 id="orgcbd5fdc"><span class="section-number-3">1.1</span> Vector</h3>
|
||||
<div id="outline-container-orgcfa3256" class="outline-3">
|
||||
<h3 id="orgcfa3256"><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-org71b03d6" class="outline-3">
|
||||
<h3 id="org71b03d6"><span class="section-number-3">1.2</span> Matrix</h3>
|
||||
<div id="outline-container-org41bd6a9" class="outline-3">
|
||||
<h3 id="org41bd6a9"><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-org6fec69d" class="outline-3">
|
||||
<h3 id="org6fec69d"><span class="section-number-3">1.3</span> Tensor</h3>
|
||||
<div id="outline-container-orgd386896" class="outline-3">
|
||||
<h3 id="orgd386896"><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-org7e63c65" class="outline-3">
|
||||
<h3 id="org7e63c65"><span class="section-number-3">1.4</span> Reshaping</h3>
|
||||
<div id="outline-container-orge6bd1a7" class="outline-3">
|
||||
<h3 id="orge6bd1a7"><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-org6581d79" class="outline-4">
|
||||
<h4 id="org6581d79"><span class="section-number-4">1.4.1</span> Vector -> Matrix</h4>
|
||||
<div id="outline-container-orga210ce3" class="outline-4">
|
||||
<h4 id="orga210ce3"><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-orgf475833" class="outline-4">
|
||||
<h4 id="orgf475833"><span class="section-number-4">1.4.2</span> Vector -> Tensor</h4>
|
||||
<div id="outline-container-org95df672" class="outline-4">
|
||||
<h4 id="org95df672"><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-org6d60c7e" class="outline-4">
|
||||
<h4 id="org6d60c7e"><span class="section-number-4">1.4.3</span> Matrix -> Vector</h4>
|
||||
<div id="outline-container-org22b973f" class="outline-4">
|
||||
<h4 id="org22b973f"><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-orgab5ec50" class="outline-4">
|
||||
<h4 id="orgab5ec50"><span class="section-number-4">1.4.4</span> Matrix -> Tensor</h4>
|
||||
<div id="outline-container-org94b5a45" class="outline-4">
|
||||
<h4 id="org94b5a45"><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-org9c73a05" class="outline-4">
|
||||
<h4 id="org9c73a05"><span class="section-number-4">1.4.5</span> Tensor -> Vector</h4>
|
||||
<div id="outline-container-orge271d61" class="outline-4">
|
||||
<h4 id="orge271d61"><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-org0fd189a" class="outline-4">
|
||||
<h4 id="org0fd189a"><span class="section-number-4">1.4.6</span> Tensor -> Matrix</h4>
|
||||
<div id="outline-container-org710091d" class="outline-4">
|
||||
<h4 id="org710091d"><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-org071b230" class="outline-3">
|
||||
<h3 id="org071b230"><span class="section-number-3">1.5</span> Access macros</h3>
|
||||
<div id="outline-container-orgc9cd0aa" class="outline-3">
|
||||
<h3 id="orgc9cd0aa"><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-orgc70a34f" class="outline-3">
|
||||
<h3 id="orgc70a34f"><span class="section-number-3">1.6</span> Set all elements</h3>
|
||||
<div id="outline-container-org5796e89" class="outline-3">
|
||||
<h3 id="org5796e89"><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-orgd4373f6" class="outline-4">
|
||||
<h4 id="orgd4373f6"><span class="section-number-4">1.6.1</span> Vector</h4>
|
||||
<div id="outline-container-org4705dbf" class="outline-4">
|
||||
<h4 id="org4705dbf"><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-org1ded654" class="outline-4">
|
||||
<h4 id="org1ded654"><span class="section-number-4">1.6.2</span> Matrix</h4>
|
||||
<div id="outline-container-org2721ee2" class="outline-4">
|
||||
<h4 id="org2721ee2"><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-org7cda903" class="outline-4">
|
||||
<h4 id="org7cda903"><span class="section-number-4">1.6.3</span> Tensor</h4>
|
||||
<div id="outline-container-org075254c" class="outline-4">
|
||||
<h4 id="org075254c"><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-orgb7749b3" class="outline-3">
|
||||
<h3 id="orgb7749b3"><span class="section-number-3">1.7</span> Copy to/from to <code>double*</code></h3>
|
||||
<div id="outline-container-orgabbb11e" class="outline-3">
|
||||
<h3 id="orgabbb11e"><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-org0cce618" class="outline-3">
|
||||
<h3 id="org0cce618"><span class="section-number-3">1.8</span> Allocate and copy to <code>double*</code></h3>
|
||||
<div id="outline-container-org3426ae1" class="outline-3">
|
||||
<h3 id="org3426ae1"><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-orgb2eef77" class="outline-2">
|
||||
<h2 id="orgb2eef77"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgd39bc03" class="outline-2">
|
||||
<h2 id="orgd39bc03"><span class="section-number-2">2</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org11af012" class="outline-3">
|
||||
<h3 id="org11af012"><span class="section-number-3">2.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org07e04b4" class="outline-3">
|
||||
<h3 id="org07e04b4"><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="org96749a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4358948" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1052,8 +1052,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6476c7" class="outline-3">
|
||||
<h3 id="orga6476c7"><span class="section-number-3">2.2</span> <code>qmckl_dgemm_safe</code></h3>
|
||||
<div id="outline-container-org4c10e3c" class="outline-3">
|
||||
<h3 id="org4c10e3c"><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="org602e77d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org386242f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1248,8 +1248,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org781ada1" class="outline-3">
|
||||
<h3 id="org781ada1"><span class="section-number-3">2.3</span> <code>qmckl_matmul</code></h3>
|
||||
<div id="outline-container-orgd4e6ba4" class="outline-3">
|
||||
<h3 id="orgd4e6ba4"><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="orgad3140c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c0835d" 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-org3d337b0" class="outline-3">
|
||||
<h3 id="org3d337b0"><span class="section-number-3">2.4</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-org1fa0bf4" class="outline-3">
|
||||
<h3 id="org1fa0bf4"><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="orgb538462" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb28d34a" 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-orgc474afc" class="outline-3">
|
||||
<h3 id="orgc474afc"><span class="section-number-3">2.5</span> <code>qmckl_adjugate_safe</code></h3>
|
||||
<div id="outline-container-orgb907d0b" class="outline-3">
|
||||
<h3 id="orgb907d0b"><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="org9e80aba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09b813a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,13 +1703,13 @@ LAPACK library.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge912ad5" class="outline-4">
|
||||
<h4 id="orge912ad5"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
<div id="outline-container-orgff1d87a" class="outline-4">
|
||||
<h4 id="orgff1d87a"><span class="section-number-4">2.5.1</span> C interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9e0040" class="outline-3">
|
||||
<h3 id="orge9e0040"><span class="section-number-3">2.6</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org3325b21" class="outline-3">
|
||||
<h3 id="org3325b21"><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-org876cb32" class="outline-2">
|
||||
<h2 id="org876cb32"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div id="outline-container-orgbf85422" class="outline-2">
|
||||
<h2 id="orgbf85422"><span class="section-number-2">3</span> Utilities</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Trick to make MKL efficient on AMD
|
||||
@ -1789,7 +1789,7 @@ Trick to make MKL efficient on AMD
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org39ea013">1. Context handling</a>
|
||||
<li><a href="#orgaa1737f">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org8c85e11">1.1. Data structure</a></li>
|
||||
<li><a href="#org14c595d">1.2. Creation</a></li>
|
||||
<li><a href="#org4ed9ebd">1.3. Locking</a></li>
|
||||
<li><a href="#org6c8e601">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgde3ee9e">1.5. Destroy</a></li>
|
||||
<li><a href="#org82e21e7">1.1. Data structure</a></li>
|
||||
<li><a href="#org0ef01aa">1.2. Creation</a></li>
|
||||
<li><a href="#orgb87de0a">1.3. Locking</a></li>
|
||||
<li><a href="#orgc559fc6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org173b281">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39ea013" class="outline-2">
|
||||
<h2 id="org39ea013"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgaa1737f" class="outline-2">
|
||||
<h2 id="orgaa1737f"><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="org88cfa37"><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="org0aab174"><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-org8c85e11" class="outline-3">
|
||||
<h3 id="org8c85e11"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org82e21e7" class="outline-3">
|
||||
<h3 id="org82e21e7"><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="#org14c595d"><code>qmckl_context_create</code></a> <a href="#orgde3ee9e"><code>qmckl_context_destroy</code></a> and <a href="#org6c8e601"><code>qmckl_context_copy</code></a>
|
||||
<a href="#org0ef01aa"><code>qmckl_context_create</code></a> <a href="#org173b281"><code>qmckl_context_destroy</code></a> and <a href="#orgc559fc6"><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-org14c595d" class="outline-3">
|
||||
<h3 id="org14c595d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org0ef01aa" class="outline-3">
|
||||
<h3 id="org0ef01aa"><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-org4ed9ebd" class="outline-3">
|
||||
<h3 id="org4ed9ebd"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgb87de0a" class="outline-3">
|
||||
<h3 id="orgb87de0a"><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-org6c8e601" class="outline-3">
|
||||
<h3 id="org6c8e601"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgc559fc6" class="outline-3">
|
||||
<h3 id="orgc559fc6"><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-orgde3ee9e" class="outline-3">
|
||||
<h3 id="orgde3ee9e"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org173b281" class="outline-3">
|
||||
<h3 id="org173b281"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org6e3ea6d">1. Context</a>
|
||||
<li><a href="#org7aba89c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgff7cdee">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb1a94bd">1.2. Access functions</a></li>
|
||||
<li><a href="#org8ea2049">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org206f239">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgf59aed4">1.5. Test</a></li>
|
||||
<li><a href="#orgaa1df8a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb3cf233">1.2. Access functions</a></li>
|
||||
<li><a href="#org4cc731c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb38f31a">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgd079c65">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc61c0f3">2. Computation</a>
|
||||
<li><a href="#org84e4aab">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd4d04c6">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgefb8e5c">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgee0ad1d">2.1.1. Get</a></li>
|
||||
<li><a href="#org726b6f9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0e8596d">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgde8ccdf">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org627fd3b">2.1.5. Test</a></li>
|
||||
<li><a href="#orgfc1eabc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf4d2aba">2.1.2. Provide</a></li>
|
||||
<li><a href="#orge043963">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb1d477a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgd9bb95a">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org753c9ab">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org6aa4fa5">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org25797e5">2.2.1. Get</a></li>
|
||||
<li><a href="#orga288629">2.2.2. Provide</a></li>
|
||||
<li><a href="#org62389ad">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2944cc3">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgbbef12f">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd812577">2.2.2. Provide</a></li>
|
||||
<li><a href="#org8426eda">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgeb68cff">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-org6e3ea6d" class="outline-2">
|
||||
<h2 id="org6e3ea6d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7aba89c" class="outline-2">
|
||||
<h2 id="org7aba89c"><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-orgff7cdee" class="outline-3">
|
||||
<h3 id="orgff7cdee"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgaa1df8a" class="outline-3">
|
||||
<h3 id="orgaa1df8a"><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-orgb1a94bd" class="outline-3">
|
||||
<h3 id="orgb1a94bd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb3cf233" class="outline-3">
|
||||
<h3 id="orgb3cf233"><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-org8ea2049" class="outline-3">
|
||||
<h3 id="org8ea2049"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org4cc731c" class="outline-3">
|
||||
<h3 id="org4cc731c"><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-org206f239" class="outline-3">
|
||||
<h3 id="org206f239"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgb38f31a" class="outline-3">
|
||||
<h3 id="orgb38f31a"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgf59aed4" class="outline-3">
|
||||
<h3 id="orgf59aed4"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgd079c65" class="outline-3">
|
||||
<h3 id="orgd079c65"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc61c0f3" class="outline-2">
|
||||
<h2 id="orgc61c0f3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org84e4aab" class="outline-2">
|
||||
<h2 id="org84e4aab"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd4d04c6" class="outline-3">
|
||||
<h3 id="orgd4d04c6"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgefb8e5c" class="outline-3">
|
||||
<h3 id="orgefb8e5c"><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-orgee0ad1d" class="outline-4">
|
||||
<h4 id="orgee0ad1d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfc1eabc" class="outline-4">
|
||||
<h4 id="orgfc1eabc"><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-org726b6f9" class="outline-4">
|
||||
<h4 id="org726b6f9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf4d2aba" class="outline-4">
|
||||
<h4 id="orgf4d2aba"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e8596d" class="outline-4">
|
||||
<h4 id="org0e8596d"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orge043963" class="outline-4">
|
||||
<h4 id="orge043963"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org8525e02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7286be" 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-orgde8ccdf" class="outline-4">
|
||||
<h4 id="orgde8ccdf"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb1d477a" class="outline-4">
|
||||
<h4 id="orgb1d477a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orga2620af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75b5374" 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-org627fd3b" class="outline-4">
|
||||
<h4 id="org627fd3b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgd9bb95a" class="outline-4">
|
||||
<h4 id="orgd9bb95a"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org753c9ab" class="outline-3">
|
||||
<h3 id="org753c9ab"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org6aa4fa5" class="outline-3">
|
||||
<h3 id="org6aa4fa5"><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-org25797e5" class="outline-4">
|
||||
<h4 id="org25797e5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgbbef12f" class="outline-4">
|
||||
<h4 id="orgbbef12f"><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-orga288629" class="outline-4">
|
||||
<h4 id="orga288629"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd812577" class="outline-4">
|
||||
<h4 id="orgd812577"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62389ad" class="outline-4">
|
||||
<h4 id="org62389ad"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org8426eda" class="outline-4">
|
||||
<h4 id="org8426eda"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org97c8da4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd4833a5" 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-org2944cc3" class="outline-4">
|
||||
<h4 id="org2944cc3"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgeb68cff" class="outline-4">
|
||||
<h4 id="orgeb68cff"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgc7ce0ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6fcd5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org3f35a26">1. Squared distance</a>
|
||||
<li><a href="#org7c1d2e3">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org6f801da">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgb16dba9">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5245b01">1.1.1. Performance</a></li>
|
||||
<li><a href="#org7c13f39">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ac0784">2. Distance</a>
|
||||
<li><a href="#org4a56f3d">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orga490856">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org5bfab80">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb43f595">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f7aa18">2.1.2. C header</a></li>
|
||||
<li><a href="#orgae74516">2.1.3. Source</a></li>
|
||||
<li><a href="#orgde22e17">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgdd55672">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfdefcb1">2.1.2. C header</a></li>
|
||||
<li><a href="#org73abe47">2.1.3. Source</a></li>
|
||||
<li><a href="#org63e43d6">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3fde210">3. Rescaled Distance</a>
|
||||
<li><a href="#org951df0c">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org0e3b5b5">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org4abab7a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9e59415">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4277680">3.1.2. C header</a></li>
|
||||
<li><a href="#org4a23eb9">3.1.3. Source</a></li>
|
||||
<li><a href="#org129adf0">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgf691087">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf80fa18">3.1.2. C header</a></li>
|
||||
<li><a href="#org63e69ca">3.1.3. Source</a></li>
|
||||
<li><a href="#org438b438">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5d4acd">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orge89723a">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3abcc5">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
<li><a href="#org605c8de">4.1. <code>qmckl_distance_rescaled_gl</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f35a26" class="outline-2">
|
||||
<h2 id="org3f35a26"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org7c1d2e3" class="outline-2">
|
||||
<h2 id="org7c1d2e3"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org6f801da" class="outline-3">
|
||||
<h3 id="org6f801da"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgb16dba9" class="outline-3">
|
||||
<h3 id="orgb16dba9"><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="orge00968c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b4ec2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -679,8 +679,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5245b01" class="outline-4">
|
||||
<h4 id="org5245b01"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-org7c13f39" class="outline-4">
|
||||
<h4 id="org7c13f39"><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-org9ac0784" class="outline-2">
|
||||
<h2 id="org9ac0784"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org4a56f3d" class="outline-2">
|
||||
<h2 id="org4a56f3d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga490856" class="outline-3">
|
||||
<h3 id="orga490856"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org5bfab80" class="outline-3">
|
||||
<h3 id="org5bfab80"><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="org1af3aaf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org396473d" 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-orgb43f595" class="outline-4">
|
||||
<h4 id="orgb43f595"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdd55672" class="outline-4">
|
||||
<h4 id="orgdd55672"><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-org0f7aa18" class="outline-4">
|
||||
<h4 id="org0f7aa18"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfdefcb1" class="outline-4">
|
||||
<h4 id="orgfdefcb1"><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-orgae74516" class="outline-4">
|
||||
<h4 id="orgae74516"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org73abe47" class="outline-4">
|
||||
<h4 id="org73abe47"><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-orgde22e17" class="outline-4">
|
||||
<h4 id="orgde22e17"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org63e43d6" class="outline-4">
|
||||
<h4 id="org63e43d6"><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-org3fde210" class="outline-2">
|
||||
<h2 id="org3fde210"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org951df0c" class="outline-2">
|
||||
<h2 id="org951df0c"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org0e3b5b5" class="outline-3">
|
||||
<h3 id="org0e3b5b5"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org4abab7a" class="outline-3">
|
||||
<h3 id="org4abab7a"><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="org335d4f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9b7c00" 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-org9e59415" class="outline-4">
|
||||
<h4 id="org9e59415"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf691087" class="outline-4">
|
||||
<h4 id="orgf691087"><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-org4277680" class="outline-4">
|
||||
<h4 id="org4277680"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf80fa18" class="outline-4">
|
||||
<h4 id="orgf80fa18"><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-org4a23eb9" class="outline-4">
|
||||
<h4 id="org4a23eb9"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org63e69ca" class="outline-4">
|
||||
<h4 id="org63e69ca"><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-org129adf0" class="outline-4">
|
||||
<h4 id="org129adf0"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org438b438" class="outline-4">
|
||||
<h4 id="org438b438"><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-orgd5d4acd" class="outline-2">
|
||||
<h2 id="orgd5d4acd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orge89723a" class="outline-2">
|
||||
<h2 id="orge89723a"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf3abcc5" class="outline-3">
|
||||
<h3 id="orgf3abcc5"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_gl</code></h3>
|
||||
<div id="outline-container-org605c8de" class="outline-3">
|
||||
<h3 id="org605c8de"><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="org5b1a0e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b0b515" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1735,7 +1735,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#orgb221860">1. Context</a>
|
||||
<li><a href="#org0bd48f5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfeaedf0">1.1. Data structure</a></li>
|
||||
<li><a href="#org8848ecb">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgcc0fe8b">1.3. Access functions</a>
|
||||
<li><a href="#org78e999d">1.1. Data structure</a></li>
|
||||
<li><a href="#org09c37d8">1.2. Initialization functions</a></li>
|
||||
<li><a href="#orgd1d2027">1.3. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgb808222">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#orgac887b4">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org863d455">1.3.3. Electron coordinates</a></li>
|
||||
<li><a href="#orge67a635">1.3.1. Number of electrons</a></li>
|
||||
<li><a href="#org6e59858">1.3.2. Number of walkers</a></li>
|
||||
<li><a href="#org05c3509">1.3.3. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3b2dc7">1.4. Test</a></li>
|
||||
<li><a href="#org13e05eb">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6538924">2. Computation</a>
|
||||
<li><a href="#orgfe27409">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdafef93">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgd540aab">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org71f96bb">2.1.1. Get</a></li>
|
||||
<li><a href="#org8c25b9c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6c59402">2.1.3. Test</a></li>
|
||||
<li><a href="#orgaf95ece">2.1.1. Get</a></li>
|
||||
<li><a href="#org2ae5bb6">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge0b91c2">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3349151">2.2. Electron-electron potential</a>
|
||||
<li><a href="#orgc92f0b5">2.2. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org3cfabf5">2.2.1. Get</a></li>
|
||||
<li><a href="#org1b866c3">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2de5553">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd192920">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf4f5b7f">2.2.2. Compute</a></li>
|
||||
<li><a href="#org06b46cd">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d9d7da">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org4072734">2.3. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge0e3543">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbc6a7ec">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge268c89">2.3.3. Test</a></li>
|
||||
<li><a href="#org0291471">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb7806a4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org78df894">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge770c6c">2.4. Electron-nucleus potential</a>
|
||||
<li><a href="#org90f1838">2.4. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1ea399">2.4.1. Get</a></li>
|
||||
<li><a href="#orgfa16429">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4bddc75">2.4.3. Test</a></li>
|
||||
<li><a href="#orgf46b87f">2.4.1. Get</a></li>
|
||||
<li><a href="#org1153524">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd750c6f">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org361660e">2.5. Generate initial coordinates</a></li>
|
||||
<li><a href="#org430f4b8">2.5. Generate initial coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb221860" class="outline-2">
|
||||
<h2 id="orgb221860"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0bd48f5" class="outline-2">
|
||||
<h2 id="org0bd48f5"><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-orgfeaedf0" class="outline-3">
|
||||
<h3 id="orgfeaedf0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org78e999d" class="outline-3">
|
||||
<h3 id="org78e999d"><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-org8848ecb" class="outline-3">
|
||||
<h3 id="org8848ecb"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org09c37d8" class="outline-3">
|
||||
<h3 id="org09c37d8"><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-orgcc0fe8b" class="outline-3">
|
||||
<h3 id="orgcc0fe8b"><span class="section-number-3">1.3</span> Access functions</h3>
|
||||
<div id="outline-container-orgd1d2027" class="outline-3">
|
||||
<h3 id="orgd1d2027"><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-orgb808222" class="outline-4">
|
||||
<h4 id="orgb808222"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orge67a635" class="outline-4">
|
||||
<h4 id="orge67a635"><span class="section-number-4">1.3.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac887b4" class="outline-4">
|
||||
<h4 id="orgac887b4"><span class="section-number-4">1.3.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org6e59858" class="outline-4">
|
||||
<h4 id="org6e59858"><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-org863d455" class="outline-4">
|
||||
<h4 id="org863d455"><span class="section-number-4">1.3.3</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org05c3509" class="outline-4">
|
||||
<h4 id="org05c3509"><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-orgb3b2dc7" class="outline-3">
|
||||
<h3 id="orgb3b2dc7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org13e05eb" class="outline-3">
|
||||
<h3 id="org13e05eb"><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-org6538924" class="outline-2">
|
||||
<h2 id="org6538924"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgfe27409" class="outline-2">
|
||||
<h2 id="orgfe27409"><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-orgdafef93" class="outline-3">
|
||||
<h3 id="orgdafef93"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgd540aab" class="outline-3">
|
||||
<h3 id="orgd540aab"><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-org71f96bb" class="outline-4">
|
||||
<h4 id="org71f96bb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgaf95ece" class="outline-4">
|
||||
<h4 id="orgaf95ece"><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-org8c25b9c" class="outline-4">
|
||||
<h4 id="org8c25b9c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2ae5bb6" class="outline-4">
|
||||
<h4 id="org2ae5bb6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgfb821c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7d1cda2" 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-org6c59402" class="outline-4">
|
||||
<h4 id="org6c59402"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge0b91c2" class="outline-4">
|
||||
<h4 id="orge0b91c2"><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-org3349151" class="outline-3">
|
||||
<h3 id="org3349151"><span class="section-number-3">2.2</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgc92f0b5" class="outline-3">
|
||||
<h3 id="orgc92f0b5"><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-org3cfabf5" class="outline-4">
|
||||
<h4 id="org3cfabf5"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd192920" class="outline-4">
|
||||
<h4 id="orgd192920"><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-org1b866c3" class="outline-4">
|
||||
<h4 id="org1b866c3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf4f5b7f" class="outline-4">
|
||||
<h4 id="orgf4f5b7f"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org4a29ad2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a8ba15" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1175,8 +1175,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2de5553" class="outline-4">
|
||||
<h4 id="org2de5553"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org06b46cd" class="outline-4">
|
||||
<h4 id="org06b46cd"><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-org7d9d7da" class="outline-3">
|
||||
<h3 id="org7d9d7da"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org4072734" class="outline-3">
|
||||
<h3 id="org4072734"><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-orge0e3543" class="outline-4">
|
||||
<h4 id="orge0e3543"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0291471" class="outline-4">
|
||||
<h4 id="org0291471"><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-orgbc6a7ec" class="outline-4">
|
||||
<h4 id="orgbc6a7ec"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb7806a4" class="outline-4">
|
||||
<h4 id="orgb7806a4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org834e3b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org12123e0" 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-orge268c89" class="outline-4">
|
||||
<h4 id="orge268c89"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org78df894" class="outline-4">
|
||||
<h4 id="org78df894"><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-orge770c6c" class="outline-3">
|
||||
<h3 id="orge770c6c"><span class="section-number-3">2.4</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org90f1838" class="outline-3">
|
||||
<h3 id="org90f1838"><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-orgf1ea399" class="outline-4">
|
||||
<h4 id="orgf1ea399"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgf46b87f" class="outline-4">
|
||||
<h4 id="orgf46b87f"><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-orgfa16429" class="outline-4">
|
||||
<h4 id="orgfa16429"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org1153524" class="outline-4">
|
||||
<h4 id="org1153524"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org90d6987" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6302db3" 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-org4bddc75" class="outline-4">
|
||||
<h4 id="org4bddc75"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgd750c6f" class="outline-4">
|
||||
<h4 id="orgd750c6f"><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-org361660e" class="outline-3">
|
||||
<h3 id="org361660e"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
<div id="outline-container-org430f4b8" class="outline-3">
|
||||
<h3 id="org430f4b8"><span class="section-number-3">2.5</span> Generate initial coordinates</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#orge7ee39e">-</a></li>
|
||||
<li><a href="#orgac0d2cb">1. Decoding errors</a></li>
|
||||
<li><a href="#org4aba050">2. Data structure in context</a></li>
|
||||
<li><a href="#orge5b4208">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgd7eb00e">4. Get the error</a></li>
|
||||
<li><a href="#org0275e75">5. Failing</a></li>
|
||||
<li><a href="#orgf8a3eaf">6. Last error</a>
|
||||
<li><a href="#org8e9ac1a">-</a></li>
|
||||
<li><a href="#org3388a79">1. Decoding errors</a></li>
|
||||
<li><a href="#org458dbf6">2. Data structure in context</a></li>
|
||||
<li><a href="#orge678037">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2c010ec">4. Get the error</a></li>
|
||||
<li><a href="#org5d02fb1">5. Failing</a></li>
|
||||
<li><a href="#org22d9176">6. Last error</a>
|
||||
<ul>
|
||||
<li><a href="#org0050b4f">6.1. Fortran inteface</a></li>
|
||||
<li><a href="#org84ea320">6.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf36385">7. Helper functions for debugging</a>
|
||||
<li><a href="#org2fc5573">7. Helper functions for debugging</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa8cf63">7.1. Fortran inteface</a></li>
|
||||
<li><a href="#org6d0eb27">7.1. Fortran inteface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7ee39e" class="outline-2">
|
||||
<h2 id="orge7ee39e">-</h2>
|
||||
<div class="outline-text-2" id="text-orge7ee39e">
|
||||
<div id="outline-container-org8e9ac1a" class="outline-2">
|
||||
<h2 id="org8e9ac1a">-</h2>
|
||||
<div class="outline-text-2" id="text-org8e9ac1a">
|
||||
<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="orgd833c03"><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="org95f45cd"><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="orga6d9cc8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org117ac7b" 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-orgac0d2cb" class="outline-2">
|
||||
<h2 id="orgac0d2cb"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org3388a79" class="outline-2">
|
||||
<h2 id="org3388a79"><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-org4aba050" class="outline-2">
|
||||
<h2 id="org4aba050"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org458dbf6" class="outline-2">
|
||||
<h2 id="org458dbf6"><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-orge5b4208" class="outline-2">
|
||||
<h2 id="orge5b4208"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orge678037" class="outline-2">
|
||||
<h2 id="orge678037"><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-orgd7eb00e" class="outline-2">
|
||||
<h2 id="orgd7eb00e"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org2c010ec" class="outline-2">
|
||||
<h2 id="org2c010ec"><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-org0275e75" class="outline-2">
|
||||
<h2 id="org0275e75"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org5d02fb1" class="outline-2">
|
||||
<h2 id="org5d02fb1"><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-orgf8a3eaf" class="outline-2">
|
||||
<h2 id="orgf8a3eaf"><span class="section-number-2">6</span> Last error</h2>
|
||||
<div id="outline-container-org22d9176" class="outline-2">
|
||||
<h2 id="org22d9176"><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-org0050b4f" class="outline-3">
|
||||
<h3 id="org0050b4f"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org84ea320" class="outline-3">
|
||||
<h3 id="org84ea320"><span class="section-number-3">6.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf36385" class="outline-2">
|
||||
<h2 id="orgbf36385"><span class="section-number-2">7</span> Helper functions for debugging</h2>
|
||||
<div id="outline-container-org2fc5573" class="outline-2">
|
||||
<h2 id="org2fc5573"><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-orgfa8cf63" class="outline-3">
|
||||
<h3 id="orgfa8cf63"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
<div id="outline-container-org6d0eb27" class="outline-3">
|
||||
<h3 id="org6d0eb27"><span class="section-number-3">7.1</span> Fortran inteface</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org33976e9">1. Overlap matrix in the MO basis</a>
|
||||
<li><a href="#org448e2d2">1. Overlap matrix in the MO basis</a>
|
||||
<ul>
|
||||
<li><a href="#orga7d1040">1.1. Python</a></li>
|
||||
<li><a href="#org8866143">1.2. C</a></li>
|
||||
<li><a href="#org4c38dfc">1.3. Fortran</a></li>
|
||||
<li><a href="#org5d22650">1.1. Python</a></li>
|
||||
<li><a href="#org12170fd">1.2. C</a></li>
|
||||
<li><a href="#orgb75bbb7">1.3. Fortran</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1f327e">2. Fortran</a>
|
||||
<li><a href="#orgc28db48">2. Fortran</a>
|
||||
<ul>
|
||||
<li><a href="#org8e1bfbe">2.1. Checking errors</a></li>
|
||||
<li><a href="#org136aecd">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
<li><a href="#org49832ea">2.1. Checking errors</a></li>
|
||||
<li><a href="#org42eb27f">2.2. Computing an atomic orbital on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33976e9" class="outline-2">
|
||||
<h2 id="org33976e9"><span class="section-number-2">1</span> Overlap matrix in the MO basis</h2>
|
||||
<div id="outline-container-org448e2d2" class="outline-2">
|
||||
<h2 id="org448e2d2"><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-orga7d1040" class="outline-3">
|
||||
<h3 id="orga7d1040"><span class="section-number-3">1.1</span> Python</h3>
|
||||
<div id="outline-container-org5d22650" class="outline-3">
|
||||
<h3 id="org5d22650"><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-org8866143" class="outline-3">
|
||||
<h3 id="org8866143"><span class="section-number-3">1.2</span> C</h3>
|
||||
<div id="outline-container-org12170fd" class="outline-3">
|
||||
<h3 id="org12170fd"><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-org4c38dfc" class="outline-3">
|
||||
<h3 id="org4c38dfc"><span class="section-number-3">1.3</span> Fortran</h3>
|
||||
<div id="outline-container-orgb75bbb7" class="outline-3">
|
||||
<h3 id="orgb75bbb7"><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-orgd1f327e" class="outline-2">
|
||||
<h2 id="orgd1f327e"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div id="outline-container-orgc28db48" class="outline-2">
|
||||
<h2 id="orgc28db48"><span class="section-number-2">2</span> Fortran</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org8e1bfbe" class="outline-3">
|
||||
<h3 id="org8e1bfbe"><span class="section-number-3">2.1</span> Checking errors</h3>
|
||||
<div id="outline-container-org49832ea" class="outline-3">
|
||||
<h3 id="org49832ea"><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="orgd08741e"><span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_check_error</span>(rc, message)
|
||||
<pre class="src src-f90" id="org1dbea29"><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-org136aecd" class="outline-3">
|
||||
<h3 id="org136aecd"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div id="outline-container-org42eb27f" class="outline-3">
|
||||
<h3 id="org42eb27f"><span class="section-number-3">2.2</span> Computing an atomic orbital on a grid</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following program, in Fortran, computes the values of an atomic
|
||||
@ -1351,7 +1351,7 @@ We finally print the value and Laplacian of the AO:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org1181bea">1. Context</a>
|
||||
<li><a href="#org7630f2a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgda64483">1.1. Data structure</a></li>
|
||||
<li><a href="#org50545c6">1.2. Access functions</a></li>
|
||||
<li><a href="#orga515462">1.1. Data structure</a></li>
|
||||
<li><a href="#org1153fe0">1.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a9bdaf">2. Computation</a>
|
||||
<li><a href="#org95bf457">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4f9bcb1">2.1. Kinetic energy</a>
|
||||
<li><a href="#org0903bc0">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orge54cd3f">2.1.1. Get</a></li>
|
||||
<li><a href="#orge36edf2">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc22602d">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org69fcf3a">2.1.4. Test</a></li>
|
||||
<li><a href="#org9a53285">2.1.1. Get</a></li>
|
||||
<li><a href="#org2489fec">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgbb14f8f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgdc7d069">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12a9f88">2.2. Potential energy</a>
|
||||
<li><a href="#org989ba81">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org16d80b0">2.2.1. Get</a></li>
|
||||
<li><a href="#org769ed75">2.2.2. Provide</a></li>
|
||||
<li><a href="#org4143269">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org471e2a0">2.2.4. Test</a></li>
|
||||
<li><a href="#orge6af05b">2.2.1. Get</a></li>
|
||||
<li><a href="#orga88ec09">2.2.2. Provide</a></li>
|
||||
<li><a href="#org020d0db">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgca752c4">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e96eb3">2.3. Local energy</a>
|
||||
<li><a href="#org43516b9">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgce92149">2.3.1. Get</a></li>
|
||||
<li><a href="#orge80987d">2.3.2. Provide</a></li>
|
||||
<li><a href="#org20a6c5e">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org6ae4493">2.3.4. Test</a></li>
|
||||
<li><a href="#org54693d6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfc4bbe7">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgf7cb237">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgafd1aa3">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org747b661">2.4. Drift vector</a>
|
||||
<li><a href="#orgb21a646">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org2740e21">2.4.1. Get</a></li>
|
||||
<li><a href="#org07845b7">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge6f019b">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org4ea2ebf">2.4.4. Test</a></li>
|
||||
<li><a href="#org5f14e37">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc08a5a3">2.4.2. Provide</a></li>
|
||||
<li><a href="#org37f3ad4">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orgf7e31c2">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-org1181bea" class="outline-2">
|
||||
<h2 id="org1181bea"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7630f2a" class="outline-2">
|
||||
<h2 id="org7630f2a"><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-orgda64483" class="outline-3">
|
||||
<h3 id="orgda64483"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga515462" class="outline-3">
|
||||
<h3 id="orga515462"><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-org50545c6" class="outline-3">
|
||||
<h3 id="org50545c6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1153fe0" class="outline-3">
|
||||
<h3 id="org1153fe0"><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-org3a9bdaf" class="outline-2">
|
||||
<h2 id="org3a9bdaf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org95bf457" class="outline-2">
|
||||
<h2 id="org95bf457"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org4f9bcb1" class="outline-3">
|
||||
<h3 id="org4f9bcb1"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org0903bc0" class="outline-3">
|
||||
<h3 id="org0903bc0"><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-orge54cd3f" class="outline-4">
|
||||
<h4 id="orge54cd3f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9a53285" class="outline-4">
|
||||
<h4 id="org9a53285"><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-orge36edf2" class="outline-4">
|
||||
<h4 id="orge36edf2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org2489fec" class="outline-4">
|
||||
<h4 id="org2489fec"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc22602d" class="outline-4">
|
||||
<h4 id="orgc22602d"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgbb14f8f" class="outline-4">
|
||||
<h4 id="orgbb14f8f"><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="org896fbcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org63779b4" 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-org69fcf3a" class="outline-4">
|
||||
<h4 id="org69fcf3a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgdc7d069" class="outline-4">
|
||||
<h4 id="orgdc7d069"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org12a9f88" class="outline-3">
|
||||
<h3 id="org12a9f88"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org989ba81" class="outline-3">
|
||||
<h3 id="org989ba81"><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-org16d80b0" class="outline-4">
|
||||
<h4 id="org16d80b0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge6af05b" class="outline-4">
|
||||
<h4 id="orge6af05b"><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-org769ed75" class="outline-4">
|
||||
<h4 id="org769ed75"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orga88ec09" class="outline-4">
|
||||
<h4 id="orga88ec09"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4143269" class="outline-4">
|
||||
<h4 id="org4143269"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org020d0db" class="outline-4">
|
||||
<h4 id="org020d0db"><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="org543ce4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2869271" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -977,12 +977,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org471e2a0" class="outline-4">
|
||||
<h4 id="org471e2a0"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgca752c4" class="outline-4">
|
||||
<h4 id="orgca752c4"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3e96eb3" class="outline-3">
|
||||
<h3 id="org3e96eb3"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org43516b9" class="outline-3">
|
||||
<h3 id="org43516b9"><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-orgce92149" class="outline-4">
|
||||
<h4 id="orgce92149"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org54693d6" class="outline-4">
|
||||
<h4 id="org54693d6"><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-orge80987d" class="outline-4">
|
||||
<h4 id="orge80987d"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfc4bbe7" class="outline-4">
|
||||
<h4 id="orgfc4bbe7"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20a6c5e" class="outline-4">
|
||||
<h4 id="org20a6c5e"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgf7cb237" class="outline-4">
|
||||
<h4 id="orgf7cb237"><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="org62cd525" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc0f9401" 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-org6ae4493" class="outline-4">
|
||||
<h4 id="org6ae4493"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgafd1aa3" class="outline-4">
|
||||
<h4 id="orgafd1aa3"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org747b661" class="outline-3">
|
||||
<h3 id="org747b661"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgb21a646" class="outline-3">
|
||||
<h3 id="orgb21a646"><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-org2740e21" class="outline-4">
|
||||
<h4 id="org2740e21"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org5f14e37" class="outline-4">
|
||||
<h4 id="org5f14e37"><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-org07845b7" class="outline-4">
|
||||
<h4 id="org07845b7"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc08a5a3" class="outline-4">
|
||||
<h4 id="orgc08a5a3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6f019b" class="outline-4">
|
||||
<h4 id="orge6f019b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org37f3ad4" class="outline-4">
|
||||
<h4 id="org37f3ad4"><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="orgb5c0cfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f6b7a6" 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-org4ea2ebf" class="outline-4">
|
||||
<h4 id="org4ea2ebf"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orgf7e31c2" class="outline-4">
|
||||
<h4 id="orgf7e31c2"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org241889b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5ff9bc1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orga766685">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org0be994b">4. Get the size of a memory block</a></li>
|
||||
<li><a href="#org9b5c86a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf7a86cc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcace478">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org79db02e">4. Get the size of a memory block</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org241889b" class="outline-2">
|
||||
<h2 id="org241889b"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org9b5c86a" class="outline-2">
|
||||
<h2 id="org9b5c86a"><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-org5ff9bc1" class="outline-2">
|
||||
<h2 id="org5ff9bc1"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgf7a86cc" class="outline-2">
|
||||
<h2 id="orgf7a86cc"><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-orga766685" class="outline-2">
|
||||
<h2 id="orga766685"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcace478" class="outline-2">
|
||||
<h2 id="orgcace478"><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-org0be994b" class="outline-2">
|
||||
<h2 id="org0be994b"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div id="outline-container-org79db02e" class="outline-2">
|
||||
<h2 id="org79db02e"><span class="section-number-2">4</span> Get the size of a memory block</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
All the blocks allocated with <code>qmckl_malloc</code> keep track of how many
|
||||
@ -741,7 +741,7 @@ rc = qmckl_context_destroy(context);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
192
qmckl_mo.html
192
qmckl_mo.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
@ -346,72 +346,72 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org87a3970">1. Context</a>
|
||||
<li><a href="#orgec0dc63">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5c566f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgeea63be">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org1555f72">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org1fad555">1.4. Access functions</a>
|
||||
<li><a href="#org2beb60b">1.1. Data structure</a></li>
|
||||
<li><a href="#org64f2076">1.2. Initialization functions</a></li>
|
||||
<li><a href="#org5e962e9">1.3. Cusp adjsutment functions</a></li>
|
||||
<li><a href="#org222e107">1.4. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgbabaaf3">1.4.1. Fortran interfaces</a></li>
|
||||
<li><a href="#org246a9c1">1.4.1. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org170680c">1.5. Update</a>
|
||||
<li><a href="#orgd85042a">1.5. Update</a>
|
||||
<ul>
|
||||
<li><a href="#org0731584">1.5.1. Fortran interface</a></li>
|
||||
<li><a href="#org64ffd6a">1.5.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org65b8050">2. Computation</a>
|
||||
<li><a href="#org82ff441">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org11579ab">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#orgcd77136">2.2. Computation of MOs: values only</a>
|
||||
<li><a href="#orge4f8986">2.1. Parameters of the cusp-correction functions</a></li>
|
||||
<li><a href="#org56feb51">2.2. Computation of MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org2bfe47b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgaa8e5f2">2.2.2. Provide</a></li>
|
||||
<li><a href="#org0d3e2aa">2.2.3. Compute</a></li>
|
||||
<li><a href="#org3d3abce">2.2.4. HPC version</a>
|
||||
<li><a href="#orge3be5f2">2.2.1. Get</a></li>
|
||||
<li><a href="#org086d102">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgc91bc17">2.2.3. Compute</a></li>
|
||||
<li><a href="#org4f95036">2.2.4. HPC version</a>
|
||||
<ul>
|
||||
<li><a href="#orga98e42a">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#org49ab3dc">2.2.4.2. Double-precision</a></li>
|
||||
<li><a href="#org95b24b4">2.2.4.1. Single-precision</a></li>
|
||||
<li><a href="#orgb720c77">2.2.4.2. Double-precision</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb6a20ea">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgcca49e0">2.3. Computation of MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org4c79949">2.3.1. Get</a></li>
|
||||
<li><a href="#org1138e9b">2.3.2. Provide</a></li>
|
||||
<li><a href="#org893b749">2.3.3. Compute</a></li>
|
||||
<li><a href="#org1744d33">2.3.1. Get</a></li>
|
||||
<li><a href="#org3218947">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgb3f4598">2.3.3. Compute</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org217d639">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<li><a href="#orgb2e5ffc">2.4. Computation of cusp-corrected MOs: values only</a>
|
||||
<ul>
|
||||
<li><a href="#org91e5e23">2.4.1. Compute</a></li>
|
||||
<li><a href="#orgb81a4d2">2.4.2. HPC version</a></li>
|
||||
<li><a href="#org3fe3151">2.4.1. Compute</a></li>
|
||||
<li><a href="#org5f42c55">2.4.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org150ad4e">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<li><a href="#orgefde3a6">2.5. Computation of cusp-corrected MOs: values, gradient, Laplacian</a>
|
||||
<ul>
|
||||
<li><a href="#org71d1cf6">2.5.1. Compute</a></li>
|
||||
<li><a href="#org084c86d">2.5.2. HPC version</a></li>
|
||||
<li><a href="#orgfdf3083">2.5.1. Compute</a></li>
|
||||
<li><a href="#org6042a29">2.5.2. HPC version</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf424d51">2.6. Rescaling of MO coefficients</a>
|
||||
<li><a href="#orgd16e142">2.6. Rescaling of MO coefficients</a>
|
||||
<ul>
|
||||
<li><a href="#orgd586d4e">2.6.1. Fortran interface</a></li>
|
||||
<li><a href="#org75e8089">2.6.1. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a93f31">2.7. Test</a></li>
|
||||
<li><a href="#orgb6f63a4">2.7. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87a3970" class="outline-2">
|
||||
<h2 id="org87a3970"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgec0dc63" class="outline-2">
|
||||
<h2 id="orgec0dc63"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -490,8 +490,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5c566f" class="outline-3">
|
||||
<h3 id="orgb5c566f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2beb60b" class="outline-3">
|
||||
<h3 id="org2beb60b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
@ -548,8 +548,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeea63be" class="outline-3">
|
||||
<h3 id="orgeea63be"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div id="outline-container-org64f2076" class="outline-3">
|
||||
<h3 id="org64f2076"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -570,8 +570,8 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1555f72" class="outline-3">
|
||||
<h3 id="org1555f72"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div id="outline-container-org5e962e9" class="outline-3">
|
||||
<h3 id="org5e962e9"><span class="section-number-3">1.3</span> Cusp adjsutment functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To activate the cusp adjustment, the user must enter the radius of
|
||||
@ -586,8 +586,8 @@ of the non-\(s\) AOs at the center.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1fad555" class="outline-3">
|
||||
<h3 id="org1fad555"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div id="outline-container-org222e107" class="outline-3">
|
||||
<h3 id="org222e107"><span class="section-number-3">1.4</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -600,13 +600,13 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbabaaf3" class="outline-4">
|
||||
<h4 id="orgbabaaf3"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
<div id="outline-container-org246a9c1" class="outline-4">
|
||||
<h4 id="org246a9c1"><span class="section-number-4">1.4.1</span> Fortran interfaces</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org170680c" class="outline-3">
|
||||
<h3 id="org170680c"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div id="outline-container-orgd85042a" class="outline-3">
|
||||
<h3 id="orgd85042a"><span class="section-number-3">1.5</span> Update</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
It may be desirable to remove certain molecular orbitals (MOs) that
|
||||
@ -633,25 +633,25 @@ calculation. If the integer is non-zero, the MO will be kept.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0731584" class="outline-4">
|
||||
<h4 id="org0731584"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org64ffd6a" class="outline-4">
|
||||
<h4 id="org64ffd6a"><span class="section-number-4">1.5.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65b8050" class="outline-2">
|
||||
<h2 id="org65b8050"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org82ff441" class="outline-2">
|
||||
<h2 id="org82ff441"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org11579ab" class="outline-3">
|
||||
<h3 id="org11579ab"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
<div id="outline-container-orge4f8986" class="outline-3">
|
||||
<h3 id="orge4f8986"><span class="section-number-3">2.1</span> Parameters of the cusp-correction functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgcd77136" class="outline-3">
|
||||
<h3 id="orgcd77136"><span class="section-number-3">2.2</span> Computation of MOs: values only</h3>
|
||||
<div id="outline-container-org56feb51" class="outline-3">
|
||||
<h3 id="org56feb51"><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-org2bfe47b" class="outline-4">
|
||||
<h4 id="org2bfe47b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orge3be5f2" class="outline-4">
|
||||
<h4 id="orge3be5f2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -675,8 +675,8 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa8e5f2" class="outline-4">
|
||||
<h4 id="orgaa8e5f2"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org086d102" class="outline-4">
|
||||
<h4 id="org086d102"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -761,10 +761,10 @@ Uses the given array to compute the values.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d3e2aa" class="outline-4">
|
||||
<h4 id="org0d3e2aa"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc91bc17" class="outline-4">
|
||||
<h4 id="orgc91bc17"><span class="section-number-4">2.2.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org5a5b095" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2483488" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d3abce" class="outline-4">
|
||||
<h4 id="org3d3abce"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div id="outline-container-org4f95036" class="outline-4">
|
||||
<h4 id="org4f95036"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga98e42a" class="outline-5">
|
||||
<h5 id="orga98e42a"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div id="outline-container-org95b24b4" class="outline-5">
|
||||
<h5 id="org95b24b4"><span class="section-number-5">2.2.4.1</span> Single-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1069,8 +1069,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49ab3dc" class="outline-5">
|
||||
<h5 id="org49ab3dc"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div id="outline-container-orgb720c77" class="outline-5">
|
||||
<h5 id="orgb720c77"><span class="section-number-5">2.2.4.2</span> Double-precision</h5>
|
||||
<div class="outline-text-5" id="text-2-2-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
||||
@ -1187,12 +1187,12 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb6a20ea" class="outline-3">
|
||||
<h3 id="orgb6a20ea"><span class="section-number-3">2.3</span> Computation of MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgcca49e0" class="outline-3">
|
||||
<h3 id="orgcca49e0"><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-org4c79949" class="outline-4">
|
||||
<h4 id="org4c79949"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1744d33" class="outline-4">
|
||||
<h4 id="org1744d33"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1216,8 +1216,8 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1138e9b" class="outline-4">
|
||||
<h4 id="org1138e9b"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org3218947" class="outline-4">
|
||||
<h4 id="org3218947"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||||
@ -1301,10 +1301,10 @@ Uses the given array to compute the VGL.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org893b749" class="outline-4">
|
||||
<h4 id="org893b749"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb3f4598" class="outline-4">
|
||||
<h4 id="orgb3f4598"><span class="section-number-4">2.3.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org5bcb7d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1864c04" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1478,14 +1478,14 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org217d639" class="outline-3">
|
||||
<h3 id="org217d639"><span class="section-number-3">2.4</span> Computation of cusp-corrected MOs: values only</h3>
|
||||
<div id="outline-container-orgb2e5ffc" class="outline-3">
|
||||
<h3 id="orgb2e5ffc"><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-org91e5e23" class="outline-4">
|
||||
<h4 id="org91e5e23"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div id="outline-container-org3fe3151" class="outline-4">
|
||||
<h4 id="org3fe3151"><span class="section-number-4">2.4.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<table id="orgbe9b73d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdcd8727" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1724,8 +1724,8 @@ matrix multiplication instead of a dgemm, as exposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb81a4d2" class="outline-4">
|
||||
<h4 id="orgb81a4d2"><span class="section-number-4">2.4.2</span> HPC version</h4>
|
||||
<div id="outline-container-org5f42c55" class="outline-4">
|
||||
<h4 id="org5f42c55"><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
|
||||
@ -1863,14 +1863,14 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org150ad4e" class="outline-3">
|
||||
<h3 id="org150ad4e"><span class="section-number-3">2.5</span> Computation of cusp-corrected MOs: values, gradient, Laplacian</h3>
|
||||
<div id="outline-container-orgefde3a6" class="outline-3">
|
||||
<h3 id="orgefde3a6"><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-org71d1cf6" class="outline-4">
|
||||
<h4 id="org71d1cf6"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div id="outline-container-orgfdf3083" class="outline-4">
|
||||
<h4 id="orgfdf3083"><span class="section-number-4">2.5.1</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<table id="org7fe47f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org32724b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2166,8 +2166,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org084c86d" class="outline-4">
|
||||
<h4 id="org084c86d"><span class="section-number-4">2.5.2</span> HPC version</h4>
|
||||
<div id="outline-container-org6042a29" class="outline-4">
|
||||
<h4 id="org6042a29"><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
|
||||
@ -2366,8 +2366,8 @@ IVDEP
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf424d51" class="outline-3">
|
||||
<h3 id="orgf424d51"><span class="section-number-3">2.6</span> Rescaling of MO coefficients</h3>
|
||||
<div id="outline-container-orgd16e142" class="outline-3">
|
||||
<h3 id="orgd16e142"><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
|
||||
@ -2384,19 +2384,19 @@ correct range.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd586d4e" class="outline-4">
|
||||
<h4 id="orgd586d4e"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
<div id="outline-container-org75e8089" class="outline-4">
|
||||
<h4 id="org75e8089"><span class="section-number-4">2.6.1</span> Fortran interface</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a93f31" class="outline-3">
|
||||
<h3 id="org0a93f31"><span class="section-number-3">2.7</span> Test</h3>
|
||||
<div id="outline-container-orgb6f63a4" class="outline-3">
|
||||
<h3 id="orgb6f63a4"><span class="section-number-3">2.7</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org0940aa5">1. Context</a>
|
||||
<li><a href="#org10e8c5f">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgcf035c1">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b17205">1.2. Access functions</a></li>
|
||||
<li><a href="#org4e91a78">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2517c3e">1.4. Test</a></li>
|
||||
<li><a href="#org1a01472">1.1. Data structure</a></li>
|
||||
<li><a href="#org0fc5741">1.2. Access functions</a></li>
|
||||
<li><a href="#org5caa22d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc05fdba">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org543a92b">2. Computation</a>
|
||||
<li><a href="#orgb6d02c7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3b4b009">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgd5ec887">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org437e96e">2.1.1. Get</a></li>
|
||||
<li><a href="#org18597cf">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd4b1051">2.1.3. Test</a></li>
|
||||
<li><a href="#org9979324">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf48a016">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgf3ff700">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga55144d">2.2. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgcc08e23">2.2. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf72ea7e">2.2.1. Get</a></li>
|
||||
<li><a href="#org61b01f5">2.2.2. Compute</a></li>
|
||||
<li><a href="#org47efd4f">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd98244d">2.2.1. Get</a></li>
|
||||
<li><a href="#org1fcee3b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf953cd9">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-org0940aa5" class="outline-2">
|
||||
<h2 id="org0940aa5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org10e8c5f" class="outline-2">
|
||||
<h2 id="org10e8c5f"><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-orgcf035c1" class="outline-3">
|
||||
<h3 id="orgcf035c1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org1a01472" class="outline-3">
|
||||
<h3 id="org1a01472"><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-org8b17205" class="outline-3">
|
||||
<h3 id="org8b17205"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0fc5741" class="outline-3">
|
||||
<h3 id="org0fc5741"><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-org4e91a78" class="outline-3">
|
||||
<h3 id="org4e91a78"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5caa22d" class="outline-3">
|
||||
<h3 id="org5caa22d"><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-org2517c3e" class="outline-3">
|
||||
<h3 id="org2517c3e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc05fdba" class="outline-3">
|
||||
<h3 id="orgc05fdba"><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-org543a92b" class="outline-2">
|
||||
<h2 id="org543a92b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb6d02c7" class="outline-2">
|
||||
<h2 id="orgb6d02c7"><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-org3b4b009" class="outline-3">
|
||||
<h3 id="org3b4b009"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgd5ec887" class="outline-3">
|
||||
<h3 id="orgd5ec887"><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-org437e96e" class="outline-4">
|
||||
<h4 id="org437e96e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9979324" class="outline-4">
|
||||
<h4 id="org9979324"><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-org18597cf" class="outline-4">
|
||||
<h4 id="org18597cf"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf48a016" class="outline-4">
|
||||
<h4 id="orgf48a016"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org099d45f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee98cf7" 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-orgd4b1051" class="outline-4">
|
||||
<h4 id="orgd4b1051"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgf3ff700" class="outline-4">
|
||||
<h4 id="orgf3ff700"><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-orga55144d" class="outline-3">
|
||||
<h3 id="orga55144d"><span class="section-number-3">2.2</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgcc08e23" class="outline-3">
|
||||
<h3 id="orgcc08e23"><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-orgf72ea7e" class="outline-4">
|
||||
<h4 id="orgf72ea7e"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd98244d" class="outline-4">
|
||||
<h4 id="orgd98244d"><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-org61b01f5" class="outline-4">
|
||||
<h4 id="org61b01f5"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org1fcee3b" class="outline-4">
|
||||
<h4 id="org1fcee3b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgcc98d4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb4e9b81" 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-org47efd4f" class="outline-4">
|
||||
<h4 id="org47efd4f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf953cd9" class="outline-4">
|
||||
<h4 id="orgf953cd9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>‎</title>
|
||||
@ -345,18 +345,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgf41cf81">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orge586d57">2. Precision</a></li>
|
||||
<li><a href="#orgac27d7b">3. Range</a></li>
|
||||
<li><a href="#orgb873f9d">4. Helper functions</a>
|
||||
<li><a href="#org15e027b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org8d81e93">2. Precision</a></li>
|
||||
<li><a href="#org6fb0610">3. Range</a></li>
|
||||
<li><a href="#org1bf1a08">4. Helper functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga88ce2f">4.1. Epsilon</a></li>
|
||||
<li><a href="#orgecd91ef">4.2. Testing the number of unchanged bits</a></li>
|
||||
<li><a href="#org5b1dd5c">4.1. Epsilon</a></li>
|
||||
<li><a href="#org48fc925">4.2. Testing the number of unchanged bits</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org41eab67">5. Approximate functions</a>
|
||||
<li><a href="#org50a1cc1">5. Approximate functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgeefecb9">5.1. Exponential</a></li>
|
||||
<li><a href="#org75a4f92">5.1. Exponential</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
3+TITLE: Numerical precision
|
||||
</p>
|
||||
|
||||
<div id="outline-container-orgf41cf81" class="outline-2">
|
||||
<h2 id="orgf41cf81"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org15e027b" class="outline-2">
|
||||
<h2 id="org15e027b"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -378,7 +378,7 @@ Arithmetic (IEEE 754),
|
||||
sign bit) and <i>range</i> refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org6b9d652" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge886bb2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -422,8 +422,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge586d57" class="outline-2">
|
||||
<h2 id="orge586d57"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org8d81e93" class="outline-2">
|
||||
<h2 id="org8d81e93"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -510,8 +510,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac27d7b" class="outline-2">
|
||||
<h2 id="orgac27d7b"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org6fb0610" class="outline-2">
|
||||
<h2 id="org6fb0610"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -586,12 +586,12 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb873f9d" class="outline-2">
|
||||
<h2 id="orgb873f9d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org1bf1a08" class="outline-2">
|
||||
<h2 id="org1bf1a08"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga88ce2f" class="outline-3">
|
||||
<h3 id="orga88ce2f"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div id="outline-container-org5b1dd5c" class="outline-3">
|
||||
<h3 id="org5b1dd5c"><span class="section-number-3">4.1</span> Epsilon</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -610,8 +610,8 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgecd91ef" class="outline-3">
|
||||
<h3 id="orgecd91ef"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div id="outline-container-org48fc925" class="outline-3">
|
||||
<h3 id="org48fc925"><span class="section-number-3">4.2</span> Testing the number of unchanged bits</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
To test that a given approximation keeps a given number of bits
|
||||
@ -681,12 +681,12 @@ numbers differ.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41eab67" class="outline-2">
|
||||
<h2 id="org41eab67"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div id="outline-container-org50a1cc1" class="outline-2">
|
||||
<h2 id="org50a1cc1"><span class="section-number-2">5</span> Approximate functions</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgeefecb9" class="outline-3">
|
||||
<h3 id="orgeefecb9"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div id="outline-container-org75a4f92" class="outline-3">
|
||||
<h3 id="org75a4f92"><span class="section-number-3">5.1</span> Exponential</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
Fast exponential function, adapted from Johan Rade's implementation
|
||||
@ -741,7 +741,7 @@ N. Schraudolph, "A Fast, Compact Approximation of the Exponential Function",
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org0acb7af">1. Context</a>
|
||||
<li><a href="#org2cc0b16">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge6f3510">1.1. Data structure</a></li>
|
||||
<li><a href="#org7319302">1.2. Access functions</a>
|
||||
<li><a href="#org4f1a5e8">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb03ea99">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7867bad">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org54a9ce1">1.2.2. Point coordinates</a></li>
|
||||
<li><a href="#org8767599">1.2.1. Number of points</a></li>
|
||||
<li><a href="#org91d4ad1">1.2.2. Point coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org40ef745">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org91bb762">1.4. Test</a></li>
|
||||
<li><a href="#org0fccf0c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1875af4">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0acb7af" class="outline-2">
|
||||
<h2 id="org0acb7af"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2cc0b16" class="outline-2">
|
||||
<h2 id="org2cc0b16"><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-orge6f3510" class="outline-3">
|
||||
<h3 id="orge6f3510"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4f1a5e8" class="outline-3">
|
||||
<h3 id="org4f1a5e8"><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-org7319302" class="outline-3">
|
||||
<h3 id="org7319302"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb03ea99" class="outline-3">
|
||||
<h3 id="orgb03ea99"><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-org7867bad" class="outline-4">
|
||||
<h4 id="org7867bad"><span class="section-number-4">1.2.1</span> Number of points</h4>
|
||||
<div id="outline-container-org8767599" class="outline-4">
|
||||
<h4 id="org8767599"><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-org54a9ce1" class="outline-4">
|
||||
<h4 id="org54a9ce1"><span class="section-number-4">1.2.2</span> Point coordinates</h4>
|
||||
<div id="outline-container-org91d4ad1" class="outline-4">
|
||||
<h4 id="org91d4ad1"><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-org40ef745" class="outline-3">
|
||||
<h3 id="org40ef745"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0fccf0c" class="outline-3">
|
||||
<h3 id="org0fccf0c"><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-org91bb762" class="outline-3">
|
||||
<h3 id="org91bb762"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org1875af4" class="outline-3">
|
||||
<h3 id="org1875af4"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data</span> */
|
||||
@ -715,7 +715,7 @@ rc = qmckl_get_point (context, <span style="color: #8b2252;">'N'</span>, coord3,
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#orgecdd740">1. Headers</a></li>
|
||||
<li><a href="#org9a17b84">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgedf86b0">1. Headers</a></li>
|
||||
<li><a href="#org06ec19d">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgff77900">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<li><a href="#orgc8444df">2.1. <code>qmckl_sm_naive</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3b789ba">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org46ece81">2.1.2. API</a></li>
|
||||
<li><a href="#org8993ded">2.1.3. Requirements</a></li>
|
||||
<li><a href="#org16b6691">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org90da35e">2.1.1. Introduction</a></li>
|
||||
<li><a href="#org5d38e97">2.1.2. API</a></li>
|
||||
<li><a href="#org7f60ad4">2.1.3. Requirements</a></li>
|
||||
<li><a href="#orgf52f53f">2.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb65b71">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org4b6d329">2.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c77ad4">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgf5440b5">2.1.6. C sources</a></li>
|
||||
<li><a href="#org46ddb7d">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org689e209">2.1.8. Performance</a></li>
|
||||
<li><a href="#orge4e5146">2.1.9. Tests</a></li>
|
||||
<li><a href="#org29dfb24">2.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgae7e2af">2.1.6. C sources</a></li>
|
||||
<li><a href="#orgdc4c60f">2.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9cc1812">2.1.8. Performance</a></li>
|
||||
<li><a href="#org9366cfe">2.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87a4037">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<li><a href="#org961b865">3. Sherman-Morrison with Slagel Splitting (core)</a>
|
||||
<ul>
|
||||
<li><a href="#org05708d8">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<li><a href="#org4c40ff3">3.1. <code>qmckl_sm_splitting_core</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7cd8741">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org47aa9fd">3.1.2. API</a></li>
|
||||
<li><a href="#org2ec49fa">3.1.3. Requirements</a></li>
|
||||
<li><a href="#orgd4ade5c">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#orgf9ada87">3.1.1. Introduction</a></li>
|
||||
<li><a href="#org5aa9db1">3.1.2. API</a></li>
|
||||
<li><a href="#orgfb846d2">3.1.3. Requirements</a></li>
|
||||
<li><a href="#org43e6fe9">3.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2e6dd3">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#org167f6aa">3.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9da18a">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org52e7c89">3.1.6. C sources</a></li>
|
||||
<li><a href="#org629bae7">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org53360b0">3.1.8. Performance</a></li>
|
||||
<li><a href="#org7e06b4e">3.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org7a3126c">3.1.6. C sources</a></li>
|
||||
<li><a href="#orgfb08ca1">3.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org9b277d5">3.1.8. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org73bc25f">4. Woodbury 2x2</a>
|
||||
<li><a href="#org23bc71d">4. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orga0791db">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<li><a href="#org393cf9e">4.1. <code>qmckl_woodbury_2x2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc6019e9">4.1.1. Introduction</a></li>
|
||||
<li><a href="#orgd2418ee">4.1.2. API</a></li>
|
||||
<li><a href="#org2ef3535">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1abede7">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org7c035b3">4.1.1. Introduction</a></li>
|
||||
<li><a href="#org6ebd9dd">4.1.2. API</a></li>
|
||||
<li><a href="#org432cff2">4.1.3. Requirements</a></li>
|
||||
<li><a href="#org1ea761b">4.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#org5fe3335">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#orgdefb6a2">4.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9531225">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org4780079">4.1.6. C sources</a></li>
|
||||
<li><a href="#orgaf86d47">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org51dc766">4.1.8. Performance</a></li>
|
||||
<li><a href="#org148ac27">4.1.9. Tests</a></li>
|
||||
<li><a href="#org59f017e">4.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgde44013">4.1.6. C sources</a></li>
|
||||
<li><a href="#org4a58858">4.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgc0c144f">4.1.8. Performance</a></li>
|
||||
<li><a href="#org2be56b5">4.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3eb971">5. Woodbury 3x3</a>
|
||||
<li><a href="#org7d01ea9">5. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org73ea109">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<li><a href="#org7faf80b">5.1. <code>qmckl_woodbury_3x3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgaf9af80">5.1.1. Introduction</a></li>
|
||||
<li><a href="#org14642c3">5.1.2. API</a></li>
|
||||
<li><a href="#org871dec3">5.1.3. Requirements</a></li>
|
||||
<li><a href="#org8a23b55">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org0d230bc">5.1.1. Introduction</a></li>
|
||||
<li><a href="#orgf5b3eb9">5.1.2. API</a></li>
|
||||
<li><a href="#orgee008df">5.1.3. Requirements</a></li>
|
||||
<li><a href="#orge8431df">5.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orga0f521d">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
<li><a href="#org7367d21">5.1.4.1. C interface (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org024a45b">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfd66eac">5.1.6. C sources</a></li>
|
||||
<li><a href="#org6fdbb08">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgada83bc">5.1.8. Performance</a></li>
|
||||
<li><a href="#org875f014">5.1.9. Tests</a></li>
|
||||
<li><a href="#org2e9d370">5.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgd782316">5.1.6. C sources</a></li>
|
||||
<li><a href="#org988ca09">5.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#orgf4877b1">5.1.8. Performance</a></li>
|
||||
<li><a href="#orgafa3d45">5.1.9. Tests</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org885d03e">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<li><a href="#org4e9c94b">6. Sherman-Morrison with Slagel Splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga1cf090">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<li><a href="#org619c232">6.1. <code>qmckl_sm_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc33e807">6.1.1. Introduction</a></li>
|
||||
<li><a href="#orgc3074ed">6.1.2. API</a></li>
|
||||
<li><a href="#orgc820f6a">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org880b984">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<li><a href="#org5a47d5a">6.1.1. Introduction</a></li>
|
||||
<li><a href="#org0c5cc8c">6.1.2. API</a></li>
|
||||
<li><a href="#org3c00755">6.1.3. Requirements</a></li>
|
||||
<li><a href="#org82c6f8a">6.1.4. Pedagogical kernel source (in Fortran)</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1a93ba">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
<li><a href="#orgb063cd4">6.1.4.1. C interface to the pedagogical kernel (not directly exposed)</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60993d3">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#org96da2c1">6.1.6. C source</a></li>
|
||||
<li><a href="#orgb06f8c7">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org70d1059">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org65e14a0">6.1.9. Test</a></li>
|
||||
<li><a href="#org1f7cd13">6.1.5. C headers (exposed in qmckl.h)</a></li>
|
||||
<li><a href="#orgfd26016">6.1.6. C source</a></li>
|
||||
<li><a href="#org1badaf4">6.1.7. Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</a></li>
|
||||
<li><a href="#org395086f">6.1.8. Performance…</a></li>
|
||||
<li><a href="#org2e2fe03">6.1.9. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22d386a">7. End of files</a></li>
|
||||
<li><a href="#org5a7df2b">7. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgecdd740" class="outline-2">
|
||||
<h2 id="orgecdd740"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgedf86b0" class="outline-2">
|
||||
<h2 id="orgedf86b0"><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-org9a17b84" class="outline-2">
|
||||
<h2 id="org9a17b84"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org06ec19d" class="outline-2">
|
||||
<h2 id="org06ec19d"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgff77900" class="outline-3">
|
||||
<h3 id="orgff77900"><span class="section-number-3">2.1</span> <code>qmckl_sm_naive</code></h3>
|
||||
<div id="outline-container-orgc8444df" class="outline-3">
|
||||
<h3 id="orgc8444df"><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-org3b789ba" class="outline-4">
|
||||
<h4 id="org3b789ba"><span class="section-number-4">2.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org90da35e" class="outline-4">
|
||||
<h4 id="org90da35e"><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-org46ece81" class="outline-4">
|
||||
<h4 id="org46ece81"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div id="outline-container-org5d38e97" class="outline-4">
|
||||
<h4 id="org5d38e97"><span class="section-number-4">2.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org054e5fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8869b1" 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-org8993ded" class="outline-4">
|
||||
<h4 id="org8993ded"><span class="section-number-4">2.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org7f60ad4" class="outline-4">
|
||||
<h4 id="org7f60ad4"><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-org16b6691" class="outline-4">
|
||||
<h4 id="org16b6691"><span class="section-number-4">2.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orgf52f53f" class="outline-4">
|
||||
<h4 id="orgf52f53f"><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-orgfb65b71" class="outline-5">
|
||||
<h5 id="orgfb65b71"><span class="section-number-5">2.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org4b6d329" class="outline-5">
|
||||
<h5 id="org4b6d329"><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-org2c77ad4" class="outline-4">
|
||||
<h4 id="org2c77ad4"><span class="section-number-4">2.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org29dfb24" class="outline-4">
|
||||
<h4 id="org29dfb24"><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-orgf5440b5" class="outline-4">
|
||||
<h4 id="orgf5440b5"><span class="section-number-4">2.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgae7e2af" class="outline-4">
|
||||
<h4 id="orgae7e2af"><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="org8baa55a"><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="orga062c4e"><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="org7ea2fc9"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org73bef9e"><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="org157800c"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgcb2a4d9"><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-org46ddb7d" class="outline-4">
|
||||
<h4 id="org46ddb7d"><span class="section-number-4">2.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgdc4c60f" class="outline-4">
|
||||
<h4 id="orgdc4c60f"><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-org689e209" class="outline-4">
|
||||
<h4 id="org689e209"><span class="section-number-4">2.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9cc1812" class="outline-4">
|
||||
<h4 id="org9cc1812"><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-orge4e5146" class="outline-4">
|
||||
<h4 id="orge4e5146"><span class="section-number-4">2.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org9366cfe" class="outline-4">
|
||||
<h4 id="org9366cfe"><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-org87a4037" class="outline-2">
|
||||
<h2 id="org87a4037"><span class="section-number-2">3</span> Sherman-Morrison with Slagel Splitting (core)</h2>
|
||||
<div id="outline-container-org961b865" class="outline-2">
|
||||
<h2 id="org961b865"><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-org05708d8" class="outline-3">
|
||||
<h3 id="org05708d8"><span class="section-number-3">3.1</span> <code>qmckl_sm_splitting_core</code></h3>
|
||||
<div id="outline-container-org4c40ff3" class="outline-3">
|
||||
<h3 id="org4c40ff3"><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-org7cd8741" class="outline-4">
|
||||
<h4 id="org7cd8741"><span class="section-number-4">3.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-orgf9ada87" class="outline-4">
|
||||
<h4 id="orgf9ada87"><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-org47aa9fd" class="outline-4">
|
||||
<h4 id="org47aa9fd"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div id="outline-container-org5aa9db1" class="outline-4">
|
||||
<h4 id="org5aa9db1"><span class="section-number-4">3.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<table id="orgf5f2011" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d23676" 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-org2ec49fa" class="outline-4">
|
||||
<h4 id="org2ec49fa"><span class="section-number-4">3.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgfb846d2" class="outline-4">
|
||||
<h4 id="orgfb846d2"><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-orgd4ade5c" class="outline-4">
|
||||
<h4 id="orgd4ade5c"><span class="section-number-4">3.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org43e6fe9" class="outline-4">
|
||||
<h4 id="org43e6fe9"><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-orgc2e6dd3" class="outline-5">
|
||||
<h5 id="orgc2e6dd3"><span class="section-number-5">3.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-org167f6aa" class="outline-5">
|
||||
<h5 id="org167f6aa"><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-orgb9da18a" class="outline-4">
|
||||
<h4 id="orgb9da18a"><span class="section-number-4">3.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org7e06b4e" class="outline-4">
|
||||
<h4 id="org7e06b4e"><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-org52e7c89" class="outline-4">
|
||||
<h4 id="org52e7c89"><span class="section-number-4">3.1.6</span> C sources</h4>
|
||||
<div id="outline-container-org7a3126c" class="outline-4">
|
||||
<h4 id="org7a3126c"><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="org92d2296"><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="org6c69b7c"><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="orgba33384"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="orgf2138bb"><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="org5b5e69a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org13ad83a"><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-org629bae7" class="outline-4">
|
||||
<h4 id="org629bae7"><span class="section-number-4">3.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-orgfb08ca1" class="outline-4">
|
||||
<h4 id="orgfb08ca1"><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-org53360b0" class="outline-4">
|
||||
<h4 id="org53360b0"><span class="section-number-4">3.1.8</span> Performance</h4>
|
||||
<div id="outline-container-org9b277d5" class="outline-4">
|
||||
<h4 id="org9b277d5"><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-org73bc25f" class="outline-2">
|
||||
<h2 id="org73bc25f"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org23bc71d" class="outline-2">
|
||||
<h2 id="org23bc71d"><span class="section-number-2">4</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga0791db" class="outline-3">
|
||||
<h3 id="orga0791db"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_2x2</code></h3>
|
||||
<div id="outline-container-org393cf9e" class="outline-3">
|
||||
<h3 id="org393cf9e"><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-orgc6019e9" class="outline-4">
|
||||
<h4 id="orgc6019e9"><span class="section-number-4">4.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org7c035b3" class="outline-4">
|
||||
<h4 id="org7c035b3"><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-orgd2418ee" class="outline-4">
|
||||
<h4 id="orgd2418ee"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div id="outline-container-org6ebd9dd" class="outline-4">
|
||||
<h4 id="org6ebd9dd"><span class="section-number-4">4.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<table id="org2a4ebc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2712469" 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-org2ef3535" class="outline-4">
|
||||
<h4 id="org2ef3535"><span class="section-number-4">4.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org432cff2" class="outline-4">
|
||||
<h4 id="org432cff2"><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-org1abede7" class="outline-4">
|
||||
<h4 id="org1abede7"><span class="section-number-4">4.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org1ea761b" class="outline-4">
|
||||
<h4 id="org1ea761b"><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-org5fe3335" class="outline-5">
|
||||
<h5 id="org5fe3335"><span class="section-number-5">4.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-orgdefb6a2" class="outline-5">
|
||||
<h5 id="orgdefb6a2"><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-org9531225" class="outline-4">
|
||||
<h4 id="org9531225"><span class="section-number-4">4.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org59f017e" class="outline-4">
|
||||
<h4 id="org59f017e"><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-org4780079" class="outline-4">
|
||||
<h4 id="org4780079"><span class="section-number-4">4.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgde44013" class="outline-4">
|
||||
<h4 id="orgde44013"><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="orgda93e27"><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="org5740789"><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-orgaf86d47" class="outline-4">
|
||||
<h4 id="orgaf86d47"><span class="section-number-4">4.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org4a58858" class="outline-4">
|
||||
<h4 id="org4a58858"><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-org51dc766" class="outline-4">
|
||||
<h4 id="org51dc766"><span class="section-number-4">4.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgc0c144f" class="outline-4">
|
||||
<h4 id="orgc0c144f"><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-org148ac27" class="outline-4">
|
||||
<h4 id="org148ac27"><span class="section-number-4">4.1.9</span> Tests</h4>
|
||||
<div id="outline-container-org2be56b5" class="outline-4">
|
||||
<h4 id="org2be56b5"><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-orga3eb971" class="outline-2">
|
||||
<h2 id="orga3eb971"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org7d01ea9" class="outline-2">
|
||||
<h2 id="org7d01ea9"><span class="section-number-2">5</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org73ea109" class="outline-3">
|
||||
<h3 id="org73ea109"><span class="section-number-3">5.1</span> <code>qmckl_woodbury_3x3</code></h3>
|
||||
<div id="outline-container-org7faf80b" class="outline-3">
|
||||
<h3 id="org7faf80b"><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-orgaf9af80" class="outline-4">
|
||||
<h4 id="orgaf9af80"><span class="section-number-4">5.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org0d230bc" class="outline-4">
|
||||
<h4 id="org0d230bc"><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-org14642c3" class="outline-4">
|
||||
<h4 id="org14642c3"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div id="outline-container-orgf5b3eb9" class="outline-4">
|
||||
<h4 id="orgf5b3eb9"><span class="section-number-4">5.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<table id="org30bcfae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82a2801" 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-org871dec3" class="outline-4">
|
||||
<h4 id="org871dec3"><span class="section-number-4">5.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-orgee008df" class="outline-4">
|
||||
<h4 id="orgee008df"><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-org8a23b55" class="outline-4">
|
||||
<h4 id="org8a23b55"><span class="section-number-4">5.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-orge8431df" class="outline-4">
|
||||
<h4 id="orge8431df"><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-orga0f521d" class="outline-5">
|
||||
<h5 id="orga0f521d"><span class="section-number-5">5.1.4.1</span> C interface (not directly exposed)</h5>
|
||||
<div id="outline-container-org7367d21" class="outline-5">
|
||||
<h5 id="org7367d21"><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-org024a45b" class="outline-4">
|
||||
<h4 id="org024a45b"><span class="section-number-4">5.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org2e9d370" class="outline-4">
|
||||
<h4 id="org2e9d370"><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-orgfd66eac" class="outline-4">
|
||||
<h4 id="orgfd66eac"><span class="section-number-4">5.1.6</span> C sources</h4>
|
||||
<div id="outline-container-orgd782316" class="outline-4">
|
||||
<h4 id="orgd782316"><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="org61d0a16"><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="orgb938578"><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-org6fdbb08" class="outline-4">
|
||||
<h4 id="org6fdbb08"><span class="section-number-4">5.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org988ca09" class="outline-4">
|
||||
<h4 id="org988ca09"><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-orgada83bc" class="outline-4">
|
||||
<h4 id="orgada83bc"><span class="section-number-4">5.1.8</span> Performance</h4>
|
||||
<div id="outline-container-orgf4877b1" class="outline-4">
|
||||
<h4 id="orgf4877b1"><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-org875f014" class="outline-4">
|
||||
<h4 id="org875f014"><span class="section-number-4">5.1.9</span> Tests</h4>
|
||||
<div id="outline-container-orgafa3d45" class="outline-4">
|
||||
<h4 id="orgafa3d45"><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-org885d03e" class="outline-2">
|
||||
<h2 id="org885d03e"><span class="section-number-2">6</span> Sherman-Morrison with Slagel Splitting</h2>
|
||||
<div id="outline-container-org4e9c94b" class="outline-2">
|
||||
<h2 id="org4e9c94b"><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-orga1cf090" class="outline-3">
|
||||
<h3 id="orga1cf090"><span class="section-number-3">6.1</span> <code>qmckl_sm_splitting</code></h3>
|
||||
<div id="outline-container-org619c232" class="outline-3">
|
||||
<h3 id="org619c232"><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-orgc33e807" class="outline-4">
|
||||
<h4 id="orgc33e807"><span class="section-number-4">6.1.1</span> Introduction</h4>
|
||||
<div id="outline-container-org5a47d5a" class="outline-4">
|
||||
<h4 id="org5a47d5a"><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-orgc3074ed" class="outline-4">
|
||||
<h4 id="orgc3074ed"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div id="outline-container-org0c5cc8c" class="outline-4">
|
||||
<h4 id="org0c5cc8c"><span class="section-number-4">6.1.2</span> API</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<table id="org9485e1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7df088c" 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-orgc820f6a" class="outline-4">
|
||||
<h4 id="orgc820f6a"><span class="section-number-4">6.1.3</span> Requirements</h4>
|
||||
<div id="outline-container-org3c00755" class="outline-4">
|
||||
<h4 id="org3c00755"><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-org880b984" class="outline-4">
|
||||
<h4 id="org880b984"><span class="section-number-4">6.1.4</span> Pedagogical kernel source (in Fortran)</h4>
|
||||
<div id="outline-container-org82c6f8a" class="outline-4">
|
||||
<h4 id="org82c6f8a"><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-orgb1a93ba" class="outline-5">
|
||||
<h5 id="orgb1a93ba"><span class="section-number-5">6.1.4.1</span> C interface to the pedagogical kernel (not directly exposed)</h5>
|
||||
<div id="outline-container-orgb063cd4" class="outline-5">
|
||||
<h5 id="orgb063cd4"><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-org60993d3" class="outline-4">
|
||||
<h4 id="org60993d3"><span class="section-number-4">6.1.5</span> C headers (exposed in qmckl.h)</h4>
|
||||
<div id="outline-container-org1f7cd13" class="outline-4">
|
||||
<h4 id="org1f7cd13"><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-org96da2c1" class="outline-4">
|
||||
<h4 id="org96da2c1"><span class="section-number-4">6.1.6</span> C source</h4>
|
||||
<div id="outline-container-orgfd26016" class="outline-4">
|
||||
<h4 id="orgfd26016"><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="org0e6e24a"><span style="color: #a0522d;">text</span>=<span style="color: #8b2252;">"""</span>
|
||||
<pre class="src src-python" id="org0807035"><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-orgb06f8c7" class="outline-4">
|
||||
<h4 id="orgb06f8c7"><span class="section-number-4">6.1.7</span> Fortran interfaces (exposed in qmckl<sub>f.F90</sub>)</h4>
|
||||
<div id="outline-container-org1badaf4" class="outline-4">
|
||||
<h4 id="org1badaf4"><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-org70d1059" class="outline-4">
|
||||
<h4 id="org70d1059"><span class="section-number-4">6.1.8</span> Performance…</h4>
|
||||
<div id="outline-container-org395086f" class="outline-4">
|
||||
<h4 id="org395086f"><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-org65e14a0" class="outline-4">
|
||||
<h4 id="org65e14a0"><span class="section-number-4">6.1.9</span> Test</h4>
|
||||
<div id="outline-container-org2e2fe03" class="outline-4">
|
||||
<h4 id="org2e2fe03"><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-org22d386a" class="outline-2">
|
||||
<h2 id="org22d386a"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div id="outline-container-org5a7df2b" class="outline-2">
|
||||
<h2 id="org5a7df2b"><span class="section-number-2">7</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -11451,7 +11451,7 @@ rc = QMCKL_SUCCESS;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org5198fb2">1. CHBrClF</a>
|
||||
<li><a href="#org0b837f4">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org919b5aa">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org22c94da">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgda36cc2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org6353f03">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3d31b75">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org117d731">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgda7831f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org9d73574">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeefd855">2. N2</a>
|
||||
<li><a href="#orgdc5b392">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orge40d4f0">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org04f6170">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgc308352">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org02fcfbd">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb4115c7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org991975f">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5198fb2" class="outline-2">
|
||||
<h2 id="org5198fb2"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org0b837f4" class="outline-2">
|
||||
<h2 id="org0b837f4"><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-org919b5aa" class="outline-3">
|
||||
<h3 id="org919b5aa"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3d31b75" class="outline-3">
|
||||
<h3 id="org3d31b75"><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-org22c94da" class="outline-3">
|
||||
<h3 id="org22c94da"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org117d731" class="outline-3">
|
||||
<h3 id="org117d731"><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-orgda36cc2" class="outline-3">
|
||||
<h3 id="orgda36cc2"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgda7831f" class="outline-3">
|
||||
<h3 id="orgda7831f"><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-org6353f03" class="outline-3">
|
||||
<h3 id="org6353f03"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org9d73574" class="outline-3">
|
||||
<h3 id="org9d73574"><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-orgeefd855" class="outline-2">
|
||||
<h2 id="orgeefd855"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgdc5b392" class="outline-2">
|
||||
<h2 id="orgdc5b392"><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-orge40d4f0" class="outline-3">
|
||||
<h3 id="orge40d4f0"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org02fcfbd" class="outline-3">
|
||||
<h3 id="org02fcfbd"><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-org04f6170" class="outline-3">
|
||||
<h3 id="org04f6170"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgb4115c7" class="outline-3">
|
||||
<h3 id="orgb4115c7"><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-orgc308352" class="outline-3">
|
||||
<h3 id="orgc308352"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org991975f" class="outline-3">
|
||||
<h3 id="org991975f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60586,7 +60586,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#org6edeec3">1. Local functions</a>
|
||||
<li><a href="#org3cee341">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org530f8c6">1.1. Open file</a></li>
|
||||
<li><a href="#org55191aa">1.2. Electron</a></li>
|
||||
<li><a href="#org4da46ac">1.3. Nucleus</a>
|
||||
<li><a href="#org93aba67">1.1. Open file</a></li>
|
||||
<li><a href="#orgfd97105">1.2. Electron</a></li>
|
||||
<li><a href="#org8212573">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org1fc1000">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4324f6d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgabbd615">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orga5d5cd8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgebdd306">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd5060d3">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org34f5443">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgc1649a2">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orge98eb17">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org8ed8415">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7d40063">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgb891b22">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgb0cebdc">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgb4501c5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org7ac9cc3">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf3be1e7">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgfe3cab0">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgfd7d659">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org11daad4">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org815544c">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org53f192d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge365914">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org09740fc">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgddb11a3">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org7c24d90">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgdecc5cf">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge3421ea">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org08e590f">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgb1438f9">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org6366b93">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org0c7fcc4">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5ed3215">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org29b4c71">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org2ef8f4f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf69b589">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org6b4e536">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgffdbb6b">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga3075c1">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org1b805c7">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgb4f5cbe">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org02146fe">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgc8722a6">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb15154b">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org1c83c79">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2117fc">2. Read everything</a></li>
|
||||
<li><a href="#org21dcae3">3. Test</a>
|
||||
<li><a href="#orgafed1aa">2. Read everything</a></li>
|
||||
<li><a href="#org9a7900d">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgadf4887">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org9508edb">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org5a77c56">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org8a632de">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgf70fe1a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org052d6e8">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgc0d01d6">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org01b68c2">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-org6edeec3" class="outline-2">
|
||||
<h2 id="org6edeec3"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org3cee341" class="outline-2">
|
||||
<h2 id="org3cee341"><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-org530f8c6" class="outline-3">
|
||||
<h3 id="org530f8c6"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org93aba67" class="outline-3">
|
||||
<h3 id="org93aba67"><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-org55191aa" class="outline-3">
|
||||
<h3 id="org55191aa"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgfd97105" class="outline-3">
|
||||
<h3 id="orgfd97105"><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-org4da46ac" class="outline-3">
|
||||
<h3 id="org4da46ac"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org8212573" class="outline-3">
|
||||
<h3 id="org8212573"><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-org1fc1000" class="outline-4">
|
||||
<h4 id="org1fc1000"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orga5d5cd8" class="outline-4">
|
||||
<h4 id="orga5d5cd8"><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-org4324f6d" class="outline-4">
|
||||
<h4 id="org4324f6d"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgebdd306" class="outline-4">
|
||||
<h4 id="orgebdd306"><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-orgabbd615" class="outline-4">
|
||||
<h4 id="orgabbd615"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgd5060d3" class="outline-4">
|
||||
<h4 id="orgd5060d3"><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-org34f5443" class="outline-3">
|
||||
<h3 id="org34f5443"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgc1649a2" class="outline-3">
|
||||
<h3 id="orgc1649a2"><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-orge98eb17" class="outline-4">
|
||||
<h4 id="orge98eb17"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org09740fc" class="outline-4">
|
||||
<h4 id="org09740fc"><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-org8ed8415" class="outline-4">
|
||||
<h4 id="org8ed8415"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgddb11a3" class="outline-4">
|
||||
<h4 id="orgddb11a3"><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-org7d40063" class="outline-4">
|
||||
<h4 id="org7d40063"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org7c24d90" class="outline-4">
|
||||
<h4 id="org7c24d90"><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-orgb891b22" class="outline-4">
|
||||
<h4 id="orgb891b22"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgdecc5cf" class="outline-4">
|
||||
<h4 id="orgdecc5cf"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0;
|
||||
@ -770,8 +770,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0cebdc" class="outline-4">
|
||||
<h4 id="orgb0cebdc"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orge3421ea" class="outline-4">
|
||||
<h4 id="orge3421ea"><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-orgb4501c5" class="outline-4">
|
||||
<h4 id="orgb4501c5"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org08e590f" class="outline-4">
|
||||
<h4 id="org08e590f"><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-org7ac9cc3" class="outline-4">
|
||||
<h4 id="org7ac9cc3"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgb1438f9" class="outline-4">
|
||||
<h4 id="orgb1438f9"><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-orgf3be1e7" class="outline-4">
|
||||
<h4 id="orgf3be1e7"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org6366b93" class="outline-4">
|
||||
<h4 id="org6366b93"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe3cab0" class="outline-4">
|
||||
<h4 id="orgfe3cab0"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org0c7fcc4" class="outline-4">
|
||||
<h4 id="org0c7fcc4"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1151,8 +1151,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd7d659" class="outline-4">
|
||||
<h4 id="orgfd7d659"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org5ed3215" class="outline-4">
|
||||
<h4 id="org5ed3215"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1197,8 +1197,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11daad4" class="outline-4">
|
||||
<h4 id="org11daad4"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org29b4c71" class="outline-4">
|
||||
<h4 id="org29b4c71"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1243,8 +1243,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org815544c" class="outline-4">
|
||||
<h4 id="org815544c"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org2ef8f4f" class="outline-4">
|
||||
<h4 id="org2ef8f4f"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1289,8 +1289,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53f192d" class="outline-4">
|
||||
<h4 id="org53f192d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgf69b589" class="outline-4">
|
||||
<h4 id="orgf69b589"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1335,8 +1335,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge365914" class="outline-4">
|
||||
<h4 id="orge365914"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org6b4e536" class="outline-4">
|
||||
<h4 id="org6b4e536"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1391,8 +1391,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgffdbb6b" class="outline-3">
|
||||
<h3 id="orgffdbb6b"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga3075c1" class="outline-3">
|
||||
<h3 id="orga3075c1"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1418,8 +1418,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b805c7" class="outline-4">
|
||||
<h4 id="org1b805c7"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org02146fe" class="outline-4">
|
||||
<h4 id="org02146fe"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1442,8 +1442,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4f5cbe" class="outline-4">
|
||||
<h4 id="orgb4f5cbe"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgc8722a6" class="outline-4">
|
||||
<h4 id="orgc8722a6"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1492,12 +1492,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb15154b" class="outline-3">
|
||||
<h3 id="orgb15154b"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org1c83c79" class="outline-3">
|
||||
<h3 id="org1c83c79"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga2117fc" class="outline-2">
|
||||
<h2 id="orga2117fc"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orgafed1aa" class="outline-2">
|
||||
<h2 id="orgafed1aa"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1572,8 +1572,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21dcae3" class="outline-2">
|
||||
<h2 id="org21dcae3"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org9a7900d" class="outline-2">
|
||||
<h2 id="org9a7900d"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1597,8 +1597,8 @@ rc = qmckl_trexio_read(context, filename, 255);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadf4887" class="outline-4">
|
||||
<h4 id="orgadf4887"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgf70fe1a" class="outline-4">
|
||||
<h4 id="orgf70fe1a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1616,8 +1616,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9508edb" class="outline-4">
|
||||
<h4 id="org9508edb"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org052d6e8" class="outline-4">
|
||||
<h4 id="org052d6e8"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1657,8 +1657,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a77c56" class="outline-4">
|
||||
<h4 id="org5a77c56"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgc0d01d6" class="outline-4">
|
||||
<h4 id="orgc0d01d6"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1766,8 +1766,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a632de" class="outline-4">
|
||||
<h4 id="org8a632de"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org01b68c2" class="outline-4">
|
||||
<h4 id="org01b68c2"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1798,7 +1798,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2024-02-23 Fri 10:17 -->
|
||||
<!-- 2024-02-23 Fri 10:57 -->
|
||||
<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="#orgb3eee3f">1. Verificarlo probes</a>
|
||||
<li><a href="#org444f6a8">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orga09e02b">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org57d79fb">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org96e4ea8">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org6aee678">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org31d68be">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd0ae93c">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orga58a0b6">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org6dffc73">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc240f41">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf416221">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="#org77ea126">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org93099de">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3eee3f" class="outline-2">
|
||||
<h2 id="orgb3eee3f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org444f6a8" class="outline-2">
|
||||
<h2 id="org444f6a8"><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-orga09e02b" class="outline-3">
|
||||
<h3 id="orga09e02b"><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-orgd0ae93c" class="outline-3">
|
||||
<h3 id="orgd0ae93c"><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-org57d79fb" class="outline-3">
|
||||
<h3 id="org57d79fb"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orga58a0b6" class="outline-3">
|
||||
<h3 id="orga58a0b6"><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-org96e4ea8" class="outline-3">
|
||||
<h3 id="org96e4ea8"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org6dffc73" class="outline-3">
|
||||
<h3 id="org6dffc73"><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-org6aee678" class="outline-3">
|
||||
<h3 id="org6aee678"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgc240f41" class="outline-3">
|
||||
<h3 id="orgc240f41"><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-org31d68be" class="outline-3">
|
||||
<h3 id="org31d68be"><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-orgf416221" class="outline-3">
|
||||
<h3 id="orgf416221"><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-org77ea126" class="outline-2">
|
||||
<h2 id="org77ea126"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org93099de" class="outline-2">
|
||||
<h2 id="org93099de"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -672,7 +672,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:17</p>
|
||||
<p class="date">Created: 2024-02-23 Fri 10:57</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