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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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<!-- 2021-05-04 Tue 08:50 -->
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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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</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: 2021-05-04 Tue 08:50</p>
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<p class="date">Created: 2021-05-07 Fri 11:17</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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"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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<!-- 2021-05-04 Tue 08:50 -->
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<!-- 2021-05-07 Fri 11:17 -->
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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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@ -349,7 +349,7 @@ 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: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:17</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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102
qmckl.html
102
qmckl.html
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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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<!-- 2021-05-04 Tue 08:50 -->
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<!-- 2021-05-07 Fri 11:17 -->
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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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||||
@ -333,30 +333,30 @@ for the JavaScript code in this tag.
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||||
<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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||||
<ul>
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<li><a href="#org82a60e6">1. Using QMCkl</a></li>
|
||||
<li><a href="#org00c7389">2. Developing in QMCkl</a>
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||||
<li><a href="#org1e05239">1. Using QMCkl</a></li>
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||||
<li><a href="#org47443ff">2. Developing in QMCkl</a>
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||||
<ul>
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<li><a href="#orgc8943a9">2.1. Literate programming</a></li>
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<li><a href="#orgb504c29">2.2. Source code editing</a></li>
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<li><a href="#org38c52ed">2.3. Choice of the programming language</a></li>
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<li><a href="#org9af2073">2.4. Coding rules</a></li>
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<li><a href="#orgb2a2f0b">2.5. Design of the library</a></li>
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||||
<li><a href="#org7ee8b03">2.6. Naming conventions</a></li>
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<li><a href="#orgd0df971">2.7. Application programming interface</a></li>
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||||
<li><a href="#org91ca193">2.8. Global state</a></li>
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||||
<li><a href="#org94cf030">2.9. Headers</a></li>
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||||
<li><a href="#org83c1ebb">2.10. Low-level functions</a></li>
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<li><a href="#org05a97b6">2.11. High-level functions</a></li>
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<li><a href="#org944ac80">2.12. Numerical precision</a></li>
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<li><a href="#orga007816">2.13. Algorithms</a></li>
|
||||
<li><a href="#org2c1a48b">2.1. Literate programming</a></li>
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||||
<li><a href="#orgd5222dc">2.2. Source code editing</a></li>
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||||
<li><a href="#orgc46e03c">2.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgb6eab19">2.4. Coding rules</a></li>
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||||
<li><a href="#org5253fcc">2.5. Design of the library</a></li>
|
||||
<li><a href="#org79c1b7d">2.6. Naming conventions</a></li>
|
||||
<li><a href="#orgdfad2fc">2.7. Application programming interface</a></li>
|
||||
<li><a href="#org6269a9b">2.8. Global state</a></li>
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||||
<li><a href="#orgcda2453">2.9. Headers</a></li>
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||||
<li><a href="#org0358ee0">2.10. Low-level functions</a></li>
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||||
<li><a href="#org5093649">2.11. High-level functions</a></li>
|
||||
<li><a href="#org2ddb6ad">2.12. Numerical precision</a></li>
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<li><a href="#org98431f9">2.13. 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-org82a60e6" class="outline-2">
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||||
<h2 id="org82a60e6"><span class="section-number-2">1</span> Using QMCkl</h2>
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||||
<div id="outline-container-org1e05239" class="outline-2">
|
||||
<h2 id="org1e05239"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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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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@ -385,12 +385,12 @@ 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-org00c7389" class="outline-2">
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<h2 id="org00c7389"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org47443ff" class="outline-2">
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<h2 id="org47443ff"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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||||
<div class="outline-text-2" id="text-2">
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||||
</div>
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||||
<div id="outline-container-orgc8943a9" class="outline-3">
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<h3 id="orgc8943a9"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org2c1a48b" class="outline-3">
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<h3 id="org2c1a48b"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-2-1">
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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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@ -435,8 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
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</div>
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</div>
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<div id="outline-container-orgb504c29" class="outline-3">
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||||
<h3 id="orgb504c29"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgd5222dc" class="outline-3">
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<h3 id="orgd5222dc"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-2-2">
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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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||||
@ -467,8 +467,8 @@ org-mode.
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||||
</div>
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</div>
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||||
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||||
<div id="outline-container-org38c52ed" class="outline-3">
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<h3 id="org38c52ed"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-orgc46e03c" class="outline-3">
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||||
<h3 id="orgc46e03c"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-2-3">
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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 scripts in
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||||
@ -516,8 +516,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org9af2073" class="outline-3">
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||||
<h3 id="org9af2073"><span class="section-number-3">2.4</span> Coding rules</h3>
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||||
<div id="outline-container-orgb6eab19" class="outline-3">
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||||
<h3 id="orgb6eab19"><span class="section-number-3">2.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-2-4">
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||||
<p>
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||||
The authors should follow the recommendations of the C99
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||||
@ -535,8 +535,8 @@ Compliance can be checked with <code>cppcheck</code> as:
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</div>
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</div>
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||||
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<div id="outline-container-orgb2a2f0b" class="outline-3">
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||||
<h3 id="orgb2a2f0b"><span class="section-number-3">2.5</span> Design of the library</h3>
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||||
<div id="outline-container-org5253fcc" class="outline-3">
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||||
<h3 id="org5253fcc"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div class="outline-text-3" id="text-2-5">
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<p>
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The proposed API should allow the library to: deal with memory transfers
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@ -547,8 +547,8 @@ 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-org7ee8b03" class="outline-3">
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||||
<h3 id="org7ee8b03"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org79c1b7d" class="outline-3">
|
||||
<h3 id="org79c1b7d"><span class="section-number-3">2.6</span> Naming conventions</h3>
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||||
<div class="outline-text-3" id="text-2-6">
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||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -573,8 +573,8 @@ form is allowed.
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</div>
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</div>
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<div id="outline-container-orgd0df971" class="outline-3">
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||||
<h3 id="orgd0df971"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-orgdfad2fc" class="outline-3">
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||||
<h3 id="orgdfad2fc"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-2-7">
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||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
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||||
@ -606,15 +606,15 @@ bindings in other languages in other repositories.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org91ca193" class="outline-3">
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||||
<h3 id="org91ca193"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-org6269a9b" class="outline-3">
|
||||
<h3 id="org6269a9b"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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||||
of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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||||
<code>qmckl_context_create</code> function. The <a id="org14717d3">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org43f3b58">=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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@ -628,8 +628,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org94cf030" class="outline-3">
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||||
<h3 id="org94cf030"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-orgcda2453" class="outline-3">
|
||||
<h3 id="orgcda2453"><span class="section-number-3">2.9</span> Headers</h3>
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<div class="outline-text-3" id="text-2-9">
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<p>
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||||
A single <code>qmckl.h</code> header to be distributed by the library
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@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*_f_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org83c1ebb" class="outline-3">
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<h3 id="org83c1ebb"><span class="section-number-3">2.10</span> Low-level functions</h3>
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||||
<div id="outline-container-org0358ee0" class="outline-3">
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||||
<h3 id="org0358ee0"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div class="outline-text-3" id="text-2-10">
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<p>
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Low-level functions are very simple functions which are leaves of
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@ -727,14 +727,14 @@ the function call tree (they don't call any other QMCkl function).
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<p>
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These functions are <i>pure</i>, and unaware of the QMCkl
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<a href="#org14717d3"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org43f3b58"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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if they need temporary memory it should be provided in input.
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</p>
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</div>
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</div>
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<div id="outline-container-org05a97b6" class="outline-3">
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<h3 id="org05a97b6"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org5093649" class="outline-3">
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<h3 id="org5093649"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div class="outline-text-3" id="text-2-11">
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<p>
|
||||
High-level functions are at the top of the function call tree.
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@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
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<p>
|
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The high-level functions should be pure, unless the introduction
|
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of non-purity is justified. All the side effects should be made in
|
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the <a href="#org14717d3"><code>context</code></a> variable.
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the <a href="#org43f3b58"><code>context</code></a> variable.
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</p>
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</div>
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</div>
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<div id="outline-container-org944ac80" class="outline-3">
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<h3 id="org944ac80"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org2ddb6ad" class="outline-3">
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<h3 id="org2ddb6ad"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
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<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
The number of bits of precision required for a function 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="#org14717d3"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org43f3b58"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga007816" class="outline-3">
|
||||
<h3 id="orga007816"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org98431f9" class="outline-3">
|
||||
<h3 id="org98431f9"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:17</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
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qmckl_ao.html
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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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<!-- 2021-05-04 Tue 08:50 -->
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<!-- 2021-05-07 Fri 11:18 -->
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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>Atomic Orbitals</title>
|
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@ -333,52 +333,52 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
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<ul>
|
||||
<li><a href="#org5707afd">1. Context</a>
|
||||
<li><a href="#org40df146">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0f47507">1.1. Data structure</a></li>
|
||||
<li><a href="#org7d9b988">1.2. Access functions</a></li>
|
||||
<li><a href="#org9deb118">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgdf80520">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#orgfbfec1d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd096122">1.2. Access functions</a></li>
|
||||
<li><a href="#org8c4bdb8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1c9c7e9">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1a18ab">2. Polynomial part</a>
|
||||
<li><a href="#orgc2e850d">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf9c799">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org7e03fbf">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org317496e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org32034ac">2.1.2. C Header</a></li>
|
||||
<li><a href="#org5133b21">2.1.3. Source</a></li>
|
||||
<li><a href="#org8714c84">2.1.4. C interface</a></li>
|
||||
<li><a href="#org7756983">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org1a36c81">2.1.6. Test</a></li>
|
||||
<li><a href="#org96860cf">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd7e1d67">2.1.2. C Header</a></li>
|
||||
<li><a href="#org52dccbe">2.1.3. Source</a></li>
|
||||
<li><a href="#org7be3956">2.1.4. C interface</a></li>
|
||||
<li><a href="#orgb8334e6">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orge296b04">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org791394c">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orgfd01ec8">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org341e833">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org629550a">2.2.2. C Header</a></li>
|
||||
<li><a href="#org474d432">2.2.3. Source</a></li>
|
||||
<li><a href="#org423e5ba">2.2.4. C interface</a></li>
|
||||
<li><a href="#org0300313">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org719cfcb">2.2.6. Test</a></li>
|
||||
<li><a href="#org146e346">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org1649338">2.2.2. C Header</a></li>
|
||||
<li><a href="#org2437f52">2.2.3. Source</a></li>
|
||||
<li><a href="#org126f6c0">2.2.4. C interface</a></li>
|
||||
<li><a href="#orgb5d51c7">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgdd39cf8">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcf1a88f">3. Radial part</a>
|
||||
<li><a href="#org543572f">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org37f361e">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org9718ec1">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org875a798">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org3846d5a">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org97b0687">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orgfffce72">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5eee23f">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgedced61">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5707afd" class="outline-2">
|
||||
<h2 id="org5707afd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org40df146" class="outline-2">
|
||||
<h2 id="org40df146"><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:
|
||||
@ -503,8 +503,8 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f47507" class="outline-3">
|
||||
<h3 id="org0f47507"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfbfec1d" class="outline-3">
|
||||
<h3 id="orgfbfec1d"><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_ao_basis_struct</span> {
|
||||
@ -533,8 +533,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d9b988" class="outline-3">
|
||||
<h3 id="org7d9b988"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd096122" class="outline-3">
|
||||
<h3 id="orgd096122"><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 AOs have been provided, the following
|
||||
@ -548,8 +548,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9deb118" class="outline-3">
|
||||
<h3 id="org9deb118"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8c4bdb8" class="outline-3">
|
||||
<h3 id="org8c4bdb8"><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
|
||||
@ -572,17 +572,17 @@ called. When
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf80520" class="outline-3">
|
||||
<h3 id="orgdf80520"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org1c9c7e9" class="outline-3">
|
||||
<h3 id="org1c9c7e9"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1a18ab" class="outline-2">
|
||||
<h2 id="orgd1a18ab"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgc2e850d" class="outline-2">
|
||||
<h2 id="orgc2e850d"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbf9c799" class="outline-3">
|
||||
<h3 id="orgbf9c799"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7e03fbf" class="outline-3">
|
||||
<h3 id="org7e03fbf"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -594,7 +594,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="orgf750ab3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60158b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +652,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org317496e" class="outline-4">
|
||||
<h4 id="org317496e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org96860cf" class="outline-4">
|
||||
<h4 id="org96860cf"><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>
|
||||
@ -666,8 +666,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32034ac" class="outline-4">
|
||||
<h4 id="org32034ac"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-orgd7e1d67" class="outline-4">
|
||||
<h4 id="orgd7e1d67"><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_ao_power</span> (
|
||||
@ -682,8 +682,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5133b21" class="outline-4">
|
||||
<h4 id="org5133b21"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org52dccbe" class="outline-4">
|
||||
<h4 id="org52dccbe"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -734,15 +734,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8714c84" class="outline-4">
|
||||
<h4 id="org8714c84"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org7be3956" class="outline-4">
|
||||
<h4 id="org7be3956"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org7756983" class="outline-4">
|
||||
<h4 id="org7756983"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgb8334e6" class="outline-4">
|
||||
<h4 id="orgb8334e6"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a36c81" class="outline-4">
|
||||
<h4 id="org1a36c81"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-orge296b04" class="outline-4">
|
||||
<h4 id="orge296b04"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -793,8 +793,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org791394c" class="outline-3">
|
||||
<h3 id="org791394c"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orgfd01ec8" class="outline-3">
|
||||
<h3 id="orgfd01ec8"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -839,7 +839,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgeef0e4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93afb38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -918,8 +918,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org341e833" class="outline-4">
|
||||
<h4 id="org341e833"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org146e346" class="outline-4">
|
||||
<h4 id="org146e346"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -944,8 +944,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org629550a" class="outline-4">
|
||||
<h4 id="org629550a"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org1649338" class="outline-4">
|
||||
<h4 id="org1649338"><span class="section-number-4">2.2.2</span> C Header</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_ao_polynomial_vgl</span> (
|
||||
@ -963,8 +963,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org474d432" class="outline-4">
|
||||
<h4 id="org474d432"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org2437f52" class="outline-4">
|
||||
<h4 id="org2437f52"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -1099,16 +1099,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org423e5ba" class="outline-4">
|
||||
<h4 id="org423e5ba"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org126f6c0" class="outline-4">
|
||||
<h4 id="org126f6c0"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0300313" class="outline-4">
|
||||
<h4 id="org0300313"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgb5d51c7" class="outline-4">
|
||||
<h4 id="orgb5d51c7"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org719cfcb" class="outline-4">
|
||||
<h4 id="org719cfcb"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-orgdd39cf8" class="outline-4">
|
||||
<h4 id="orgdd39cf8"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -1213,12 +1213,12 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf1a88f" class="outline-2">
|
||||
<h2 id="orgcf1a88f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org543572f" class="outline-2">
|
||||
<h2 id="org543572f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org37f361e" class="outline-3">
|
||||
<h3 id="org37f361e"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org3846d5a" class="outline-3">
|
||||
<h3 id="org3846d5a"><span class="section-number-3">3.1</span> 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
|
||||
@ -1450,21 +1450,21 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9718ec1" class="outline-3">
|
||||
<h3 id="org9718ec1"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org97b0687" class="outline-3">
|
||||
<h3 id="org97b0687"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org875a798" class="outline-3">
|
||||
<h3 id="org875a798"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-orgfffce72" class="outline-3">
|
||||
<h3 id="orgfffce72"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5eee23f" class="outline-2">
|
||||
<h2 id="org5eee23f"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgedced61" class="outline-2">
|
||||
<h2 id="orgedced61"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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>
|
||||
<!-- 2021-05-04 Tue 08:50 -->
|
||||
<!-- 2021-05-07 Fri 11:18 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org49cfaab">1. Context handling</a>
|
||||
<li><a href="#org835887e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc54954">1.1. Data structure</a></li>
|
||||
<li><a href="#org7583eae">1.2. Creation</a></li>
|
||||
<li><a href="#org9ac66c6">1.3. Locking</a></li>
|
||||
<li><a href="#org9df7e95">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org661a844">1.5. Destroy</a></li>
|
||||
<li><a href="#org2691326">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb84b887">1.2. Creation</a></li>
|
||||
<li><a href="#orga25f509">1.3. Locking</a></li>
|
||||
<li><a href="#org116c1c6">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgbec909c">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49cfaab" class="outline-2">
|
||||
<h2 id="org49cfaab"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org835887e" class="outline-2">
|
||||
<h2 id="org835887e"><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,
|
||||
@ -338,7 +338,7 @@ 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="org6e06892"><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="orgc9d2925"><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>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc54954" class="outline-3">
|
||||
<h3 id="orgdc54954"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2691326" class="outline-3">
|
||||
<h3 id="org2691326"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org7583eae">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org661a844">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org9df7e95">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgb84b887">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgbec909c">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org116c1c6">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7583eae" class="outline-3">
|
||||
<h3 id="org7583eae"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgb84b887" class="outline-3">
|
||||
<h3 id="orgb84b887"><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.
|
||||
@ -491,8 +491,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org9ac66c6" class="outline-3">
|
||||
<h3 id="org9ac66c6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga25f509" class="outline-3">
|
||||
<h3 id="orga25f509"><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
|
||||
@ -537,8 +537,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9df7e95" class="outline-3">
|
||||
<h3 id="org9df7e95"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org116c1c6" class="outline-3">
|
||||
<h3 id="org116c1c6"><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
|
||||
@ -586,8 +586,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org661a844" class="outline-3">
|
||||
<h3 id="org661a844"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgbec909c" class="outline-3">
|
||||
<h3 id="orgbec909c"><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.
|
||||
@ -641,7 +641,7 @@ 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: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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>
|
||||
<!-- 2021-05-04 Tue 08:50 -->
|
||||
<!-- 2021-05-07 Fri 11:18 -->
|
||||
<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>
|
||||
@ -333,26 +333,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1e6e8ad">1. Squared distance</a>
|
||||
<li><a href="#orge7d32cf">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf99e11">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org81525f7">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1c14d1a">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orge31f955">1.1.2. C header</a></li>
|
||||
<li><a href="#org27cc8c0">1.1.3. Source</a></li>
|
||||
<li><a href="#orgfe7871a">1.1.4. Performance</a></li>
|
||||
<li><a href="#org60232e4">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orge9e6411">1.1.2. C header</a></li>
|
||||
<li><a href="#org5d3728e">1.1.3. Source</a></li>
|
||||
<li><a href="#org44980b7">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c57c4a">2. Distance</a>
|
||||
<li><a href="#org9965153">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgee62b0f">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orga515e1c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org78847b9">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd1a04ea">2.1.2. C header</a></li>
|
||||
<li><a href="#org3de4fc6">2.1.3. Source</a></li>
|
||||
<li><a href="#orga40ae4d">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge08ab25">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3f18eb8">2.1.2. C header</a></li>
|
||||
<li><a href="#org6c88f3a">2.1.3. Source</a></li>
|
||||
<li><a href="#org19a444d">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -361,12 +361,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e6e8ad" class="outline-2">
|
||||
<h2 id="org1e6e8ad"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orge7d32cf" class="outline-2">
|
||||
<h2 id="orge7d32cf"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgaf99e11" class="outline-3">
|
||||
<h3 id="orgaf99e11"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org81525f7" class="outline-3">
|
||||
<h3 id="org81525f7"><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
|
||||
@ -379,7 +379,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org036b85f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga92c1b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -472,8 +472,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c14d1a" class="outline-4">
|
||||
<h4 id="org1c14d1a"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org60232e4" class="outline-4">
|
||||
<h4 id="org60232e4"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -491,8 +491,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge31f955" class="outline-4">
|
||||
<h4 id="orge31f955"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge9e6411" class="outline-4">
|
||||
<h4 id="orge9e6411"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<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> (
|
||||
@ -512,8 +512,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27cc8c0" class="outline-4">
|
||||
<h4 id="org27cc8c0"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org5d3728e" class="outline-4">
|
||||
<h4 id="org5d3728e"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -648,8 +648,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe7871a" class="outline-4">
|
||||
<h4 id="orgfe7871a"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org44980b7" class="outline-4">
|
||||
<h4 id="org44980b7"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -659,12 +659,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org7c57c4a" class="outline-2">
|
||||
<h2 id="org7c57c4a"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org9965153" class="outline-2">
|
||||
<h2 id="org9965153"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgee62b0f" class="outline-3">
|
||||
<h3 id="orgee62b0f"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orga515e1c" class="outline-3">
|
||||
<h3 id="orga515e1c"><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
|
||||
@ -677,7 +677,7 @@ pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgcfdac25" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1550af" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -770,8 +770,8 @@ pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78847b9" class="outline-4">
|
||||
<h4 id="org78847b9"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge08ab25" class="outline-4">
|
||||
<h4 id="orge08ab25"><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>
|
||||
@ -789,8 +789,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1a04ea" class="outline-4">
|
||||
<h4 id="orgd1a04ea"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3f18eb8" class="outline-4">
|
||||
<h4 id="org3f18eb8"><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> (
|
||||
@ -810,8 +810,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3de4fc6" class="outline-4">
|
||||
<h4 id="org3de4fc6"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6c88f3a" class="outline-4">
|
||||
<h4 id="org6c88f3a"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -950,8 +950,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga40ae4d" class="outline-4">
|
||||
<h4 id="orga40ae4d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org19a444d" class="outline-4">
|
||||
<h4 id="org19a444d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -964,7 +964,7 @@ transposed.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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>
|
||||
<!-- 2021-05-04 Tue 08:50 -->
|
||||
<!-- 2021-05-07 Fri 11:18 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org069d8dd">1. Context</a>
|
||||
<li><a href="#org3548c17">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org103f3f4">1.1. Data structure</a></li>
|
||||
<li><a href="#org2a62089">1.2. Access functions</a></li>
|
||||
<li><a href="#org53f4468">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge73a755">1.4. Test</a></li>
|
||||
<li><a href="#org05bcd2d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf8eaf05">1.2. Access functions</a></li>
|
||||
<li><a href="#org6e90595">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd67de20">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9f111dd">2. Computation</a>
|
||||
<li><a href="#org10b5797">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org8773562">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org40ecf72">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf44d84">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf628fa8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org21ca0b4">2.1.3. Test</a></li>
|
||||
<li><a href="#orgeca8687">2.1.1. Get</a></li>
|
||||
<li><a href="#org6a0ba89">2.1.2. Compute</a></li>
|
||||
<li><a href="#org93c2fb0">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org069d8dd" class="outline-2">
|
||||
<h2 id="org069d8dd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3548c17" class="outline-2">
|
||||
<h2 id="org3548c17"><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:
|
||||
@ -421,8 +421,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org103f3f4" class="outline-3">
|
||||
<h3 id="org103f3f4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org05bcd2d" class="outline-3">
|
||||
<h3 id="org05bcd2d"><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_electron_struct</span> {
|
||||
@ -450,8 +450,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a62089" class="outline-3">
|
||||
<h3 id="org2a62089"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf8eaf05" class="outline-3">
|
||||
<h3 id="orgf8eaf05"><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 electrons have been set, the
|
||||
@ -465,8 +465,8 @@ following function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53f4468" class="outline-3">
|
||||
<h3 id="org53f4468"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org6e90595" class="outline-3">
|
||||
<h3 id="org6e90595"><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 electrons in the context, the
|
||||
@ -496,8 +496,8 @@ electrons have been set.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge73a755" class="outline-3">
|
||||
<h3 id="orge73a755"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgd67de20" class="outline-3">
|
||||
<h3 id="orgd67de20"><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>*/
|
||||
@ -542,8 +542,8 @@ rc = qmckl_set_electron_coord (context, coord);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f111dd" class="outline-2">
|
||||
<h2 id="org9f111dd"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org10b5797" class="outline-2">
|
||||
<h2 id="org10b5797"><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
|
||||
@ -556,12 +556,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8773562" class="outline-3">
|
||||
<h3 id="org8773562"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org40ecf72" class="outline-3">
|
||||
<h3 id="org40ecf72"><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-orgbf44d84" class="outline-4">
|
||||
<h4 id="orgbf44d84"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgeca8687" class="outline-4">
|
||||
<h4 id="orgeca8687"><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: #a0522d;">distance</span>);
|
||||
@ -570,10 +570,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf628fa8" class="outline-4">
|
||||
<h4 id="orgf628fa8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6a0ba89" class="outline-4">
|
||||
<h4 id="org6a0ba89"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4d2a3c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7fc4019" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -670,8 +670,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21ca0b4" class="outline-4">
|
||||
<h4 id="org21ca0b4"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org93c2fb0" class="outline-4">
|
||||
<h4 id="org93c2fb0"><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>*/
|
||||
@ -694,7 +694,7 @@ rc = qmckl_get_electron_ee_distance(context, distance);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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>
|
||||
<!-- 2021-05-04 Tue 08:50 -->
|
||||
<!-- 2021-05-07 Fri 11:18 -->
|
||||
<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>
|
||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org760b186">1. Decoding errors</a></li>
|
||||
<li><a href="#org612ced7">2. Data structure in context</a></li>
|
||||
<li><a href="#org49b8aff">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgdb8e746">4. Failing</a></li>
|
||||
<li><a href="#org1b2092d">1. Decoding errors</a></li>
|
||||
<li><a href="#org3db5a72">2. Data structure in context</a></li>
|
||||
<li><a href="#org78bb637">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org40d92b3">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org760b186" class="outline-2">
|
||||
<h2 id="org760b186"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org1b2092d" class="outline-2">
|
||||
<h2 id="org1b2092d"><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
|
||||
@ -395,7 +395,7 @@ The text strings are extracted from the previous table.
|
||||
}
|
||||
|
||||
<span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_string_of_error_f</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">error</span>, <span style="color: #228b22;">char</span> <span style="color: #a0522d;">result</span>[128]) {
|
||||
strncpy(result, qmckl_string_of_error(error), 128);
|
||||
strncpy(result, qmckl_string_of_error(error), 128-1);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
@ -414,8 +414,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org612ced7" class="outline-2">
|
||||
<h2 id="org612ced7"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org3db5a72" class="outline-2">
|
||||
<h2 id="org3db5a72"><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 with a maximum fixed size to avoid
|
||||
@ -438,8 +438,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49b8aff" class="outline-2">
|
||||
<h2 id="org49b8aff"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org78bb637" class="outline-2">
|
||||
<h2 id="org78bb637"><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>.
|
||||
@ -473,8 +473,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
assert (ctx != <span style="color: #008b8b;">NULL</span>); /* <span style="color: #b22222;">Impossible because the context is valid. </span>*/
|
||||
|
||||
ctx->error.exit_code = exit_code;
|
||||
strncpy(ctx->error.function, function_name, QMCKL_MAX_FUN_LEN);
|
||||
strncpy(ctx->error.message, message, QMCKL_MAX_MSG_LEN);
|
||||
strncpy(ctx->error.function, function_name, QMCKL_MAX_FUN_LEN-1);
|
||||
strncpy(ctx->error.message, message, QMCKL_MAX_MSG_LEN-1);
|
||||
}
|
||||
qmckl_unlock(context);
|
||||
|
||||
@ -485,8 +485,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb8e746" class="outline-2">
|
||||
<h2 id="orgdb8e746"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-org40d92b3" class="outline-2">
|
||||
<h2 id="org40d92b3"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -549,7 +549,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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>
|
||||
<!-- 2021-05-04 Tue 08:50 -->
|
||||
<!-- 2021-05-07 Fri 11:18 -->
|
||||
<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>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org078d070">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org003ceaa">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org302abba">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org6927140">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgafb7d2f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcab08e2">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org078d070" class="outline-2">
|
||||
<h2 id="org078d070"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org6927140" class="outline-2">
|
||||
<h2 id="org6927140"><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
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org003ceaa" class="outline-2">
|
||||
<h2 id="org003ceaa"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgafb7d2f" class="outline-2">
|
||||
<h2 id="orgafb7d2f"><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
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org302abba" class="outline-2">
|
||||
<h2 id="org302abba"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcab08e2" class="outline-2">
|
||||
<h2 id="orgcab08e2"><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
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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>
|
||||
<!-- 2021-05-04 Tue 08:50 -->
|
||||
<!-- 2021-05-07 Fri 11:18 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4811193">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org270a9e7">2. Precision</a></li>
|
||||
<li><a href="#orga1f97a1">3. Range</a></li>
|
||||
<li><a href="#org2899843">4. Helper functions</a></li>
|
||||
<li><a href="#org6b4b5fd">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgfa7c104">2. Precision</a></li>
|
||||
<li><a href="#org4e0e336">3. Range</a></li>
|
||||
<li><a href="#orgc1b45a9">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4811193" class="outline-2">
|
||||
<h2 id="org4811193"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org6b4b5fd" class="outline-2">
|
||||
<h2 id="org6b4b5fd"><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
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgd572db7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge908886" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org270a9e7" class="outline-2">
|
||||
<h2 id="org270a9e7"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgfa7c104" class="outline-2">
|
||||
<h2 id="orgfa7c104"><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
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1f97a1" class="outline-2">
|
||||
<h2 id="orga1f97a1"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org4e0e336" class="outline-2">
|
||||
<h2 id="org4e0e336"><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
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2899843" class="outline-2">
|
||||
<h2 id="org2899843"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgc1b45a9" class="outline-2">
|
||||
<h2 id="orgc1b45a9"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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>
|
||||
<!-- 2021-05-04 Tue 08:50 -->
|
||||
<!-- 2021-05-07 Fri 11:18 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Testing</title>
|
||||
@ -311,7 +311,7 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-04 Tue 08:50</p>
|
||||
<p class="date">Created: 2021-05-07 Fri 11:18</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