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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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<!-- 2021-03-28 Sun 23:18 -->
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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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@ -348,7 +348,7 @@ 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: 2021-03-28 Sun 23:18</p>
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<p class="date">Created: 2021-03-28 Sun 23:40</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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"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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<!-- 2021-03-28 Sun 23:18 -->
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<!-- 2021-03-28 Sun 23:40 -->
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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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@ -348,7 +348,7 @@ 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: 2021-03-28 Sun 23:18</p>
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||||
<p class="date">Created: 2021-03-28 Sun 23:40</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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<!-- 2021-03-28 Sun 23:18 -->
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<!-- 2021-03-28 Sun 23:40 -->
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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="#org6b1f165">1. Using QMCkl</a></li>
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||||
<li><a href="#orgf6b850a">2. Developing in QMCkl</a>
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<li><a href="#orgb70c621">1. Using QMCkl</a></li>
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||||
<li><a href="#org5805181">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#orgf068d73">2.1. Literate programming</a></li>
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<li><a href="#org481f2ee">2.2. Source code editing</a></li>
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<li><a href="#orge8f3f5d">2.3. Choice of the programming language</a></li>
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<li><a href="#orgdf4fbfb">2.4. Coding rules</a></li>
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<li><a href="#org7fffd37">2.5. Design of the library</a></li>
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<li><a href="#org6a79703">2.6. Naming conventions</a></li>
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<li><a href="#orgfb1bd33">2.7. Application programming interface</a></li>
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<li><a href="#org57d8607">2.8. Global state</a></li>
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||||
<li><a href="#org7aa1e5e">2.9. Low-level functions</a></li>
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<li><a href="#orgbd5d6e3">2.10. High-level functions</a></li>
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<li><a href="#orgea083c4">2.11. Numerical precision</a></li>
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<li><a href="#org51b9002">2.12. Algorithms</a></li>
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<li><a href="#orgd9a567b">2.13. Rules for the API</a></li>
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<li><a href="#org6703b2b">2.1. Literate programming</a></li>
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<li><a href="#org99f235d">2.2. Source code editing</a></li>
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<li><a href="#org0e38020">2.3. Choice of the programming language</a></li>
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<li><a href="#org573c8ad">2.4. Coding rules</a></li>
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<li><a href="#org05713f0">2.5. Design of the library</a></li>
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<li><a href="#org15f5922">2.6. Naming conventions</a></li>
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||||
<li><a href="#org2016963">2.7. Application programming interface</a></li>
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||||
<li><a href="#orgc412529">2.8. Global state</a></li>
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||||
<li><a href="#orgf43aa74">2.9. Low-level functions</a></li>
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<li><a href="#org9191e07">2.10. High-level functions</a></li>
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<li><a href="#org28587b9">2.11. Numerical precision</a></li>
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||||
<li><a href="#orgc0ec3d1">2.12. Algorithms</a></li>
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<li><a href="#org9c9e3a2">2.13. Rules for the API</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-org6b1f165" class="outline-2">
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<h2 id="org6b1f165"><span class="section-number-2">1</span> Using QMCkl</h2>
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||||
<div id="outline-container-orgb70c621" class="outline-2">
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||||
<h2 id="orgb70c621"><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 has to be included in C codes when
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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-orgf6b850a" class="outline-2">
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<h2 id="orgf6b850a"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org5805181" class="outline-2">
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<h2 id="org5805181"><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-orgf068d73" class="outline-3">
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<h3 id="orgf068d73"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org6703b2b" class="outline-3">
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<h3 id="org6703b2b"><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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@ -436,8 +436,8 @@ interactively, in the same spirit as Jupyter notebooks.
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</div>
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<div id="outline-container-org481f2ee" class="outline-3">
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<h3 id="org481f2ee"><span class="section-number-3">2.2</span> Source code editing</h3>
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||||
<div id="outline-container-org99f235d" class="outline-3">
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<h3 id="org99f235d"><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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@ -469,8 +469,8 @@ org-mode.
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</div>
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||||
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<div id="outline-container-orge8f3f5d" class="outline-3">
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<h3 id="orge8f3f5d"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org0e38020" class="outline-3">
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||||
<h3 id="org0e38020"><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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@ -518,8 +518,8 @@ 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-orgdf4fbfb" class="outline-3">
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<h3 id="orgdf4fbfb"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org573c8ad" class="outline-3">
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<h3 id="org573c8ad"><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
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@ -535,8 +535,8 @@ freed</li>
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||||
</div>
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<div id="outline-container-org7fffd37" class="outline-3">
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<h3 id="org7fffd37"><span class="section-number-3">2.5</span> Design of the library</h3>
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||||
<div id="outline-container-org05713f0" class="outline-3">
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||||
<h3 id="org05713f0"><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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<div id="outline-container-org6a79703" class="outline-3">
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<h3 id="org6a79703"><span class="section-number-3">2.6</span> Naming conventions</h3>
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||||
<div id="outline-container-org15f5922" class="outline-3">
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||||
<h3 id="org15f5922"><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>
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||||
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-orgfb1bd33" class="outline-3">
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||||
<h3 id="orgfb1bd33"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org2016963" class="outline-3">
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||||
<h3 id="org2016963"><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>
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||||
In the C language, the number of bits used by the integer types can change
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@ -607,15 +607,15 @@ 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-org57d8607" class="outline-3">
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||||
<h3 id="org57d8607"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-orgc412529" class="outline-3">
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||||
<h3 id="orgc412529"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-2-8">
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||||
<p>
|
||||
Global variables should be avoided in the library, because it is
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||||
possible that one single program needs to use multiple instances
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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="org1c026ec">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="orgab1c430">=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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||||
@ -635,8 +635,8 @@ versions can be destroyed with <code>qmckl_context_destroy</code>.
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</div>
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</div>
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<div id="outline-container-org7aa1e5e" class="outline-3">
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<h3 id="org7aa1e5e"><span class="section-number-3">2.9</span> Low-level functions</h3>
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||||
<div id="outline-container-orgf43aa74" class="outline-3">
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<h3 id="orgf43aa74"><span class="section-number-3">2.9</span> Low-level functions</h3>
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<div class="outline-text-3" id="text-2-9">
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<p>
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Low-level functions are very simple functions which are leaves of
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@ -645,14 +645,14 @@ 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="#org1c026ec"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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||||
<a href="#orgab1c430"><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>
|
||||
</div>
|
||||
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||||
<div id="outline-container-orgbd5d6e3" class="outline-3">
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||||
<h3 id="orgbd5d6e3"><span class="section-number-3">2.10</span> High-level functions</h3>
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||||
<div id="outline-container-org9191e07" class="outline-3">
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<h3 id="org9191e07"><span class="section-number-3">2.10</span> High-level functions</h3>
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||||
<div class="outline-text-3" id="text-2-10">
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||||
<p>
|
||||
High-level functions are at the top of the function call tree.
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@ -665,27 +665,27 @@ 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="#org1c026ec"><code>context</code></a> variable.
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||||
the <a href="#orgab1c430"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
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||||
</div>
|
||||
|
||||
<div id="outline-container-orgea083c4" class="outline-3">
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||||
<h3 id="orgea083c4"><span class="section-number-3">2.11</span> Numerical precision</h3>
|
||||
<div id="outline-container-org28587b9" class="outline-3">
|
||||
<h3 id="org28587b9"><span class="section-number-3">2.11</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<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="#org1c026ec"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#orgab1c430"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org51b9002" class="outline-3">
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||||
<h3 id="org51b9002"><span class="section-number-3">2.12</span> Algorithms</h3>
|
||||
<div id="outline-container-orgc0ec3d1" class="outline-3">
|
||||
<h3 id="orgc0ec3d1"><span class="section-number-3">2.12</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -698,8 +698,8 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9a567b" class="outline-3">
|
||||
<h3 id="orgd9a567b"><span class="section-number-3">2.13</span> Rules for the API</h3>
|
||||
<div id="outline-container-org9c9e3a2" class="outline-3">
|
||||
<h3 id="org9c9e3a2"><span class="section-number-3">2.13</span> Rules for the API</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<ul class="org-ul">
|
||||
<li><code>stdint</code> should be used for integers (<code>int32_t</code>, <code>int64_t</code>)</li>
|
||||
@ -713,7 +713,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:18</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:40</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>
|
||||
<!-- 2021-03-28 Sun 23:18 -->
|
||||
<!-- 2021-03-28 Sun 23:40 -->
|
||||
<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>
|
||||
@ -333,14 +333,14 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc4abd52">1. Polynomial part</a>
|
||||
<li><a href="#orga2b0b45">1. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org8b960fb">1.1. Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge7c59d8">1.2. Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#orge87d613">1.1. Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org6b3bbe0">1.2. Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge821a51">2. Gaussian basis functions</a></li>
|
||||
<li><a href="#org01c63ff">3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#orga5eed8f">2. Gaussian basis functions</a></li>
|
||||
<li><a href="#org3bd7200">3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -389,12 +389,12 @@ In this section we describe the kernels used to compute the values,
|
||||
gradients and Laplacian of the atomic basis functions.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-orgc4abd52" class="outline-2">
|
||||
<h2 id="orgc4abd52"><span class="section-number-2">1</span> Polynomial part</h2>
|
||||
<div id="outline-container-orga2b0b45" class="outline-2">
|
||||
<h2 id="orga2b0b45"><span class="section-number-2">1</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8b960fb" class="outline-3">
|
||||
<h3 id="org8b960fb"><span class="section-number-3">1.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orge87d613" class="outline-3">
|
||||
<h3 id="orge87d613"><span class="section-number-3">1.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -574,8 +574,8 @@ Requirements:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7c59d8" class="outline-3">
|
||||
<h3 id="orge7c59d8"><span class="section-number-3">1.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org6b3bbe0" class="outline-3">
|
||||
<h3 id="org6b3bbe0"><span class="section-number-3">1.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -960,8 +960,8 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge821a51" class="outline-2">
|
||||
<h2 id="orge821a51"><span class="section-number-2">2</span> Gaussian basis functions</h2>
|
||||
<div id="outline-container-orga5eed8f" class="outline-2">
|
||||
<h2 id="orga5eed8f"><span class="section-number-2">2</span> Gaussian basis functions</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1193,13 +1193,13 @@ Requirements :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01c63ff" class="outline-2">
|
||||
<h2 id="org01c63ff"><span class="section-number-2">3</span> <span class="todo TODO">TODO</span> Slater basis functions</h2>
|
||||
<div id="outline-container-org3bd7200" class="outline-2">
|
||||
<h2 id="org3bd7200"><span class="section-number-2">3</span> <span class="todo TODO">TODO</span> Slater basis functions</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:18</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:40</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>
|
||||
<!-- 2021-03-28 Sun 23:18 -->
|
||||
<!-- 2021-03-28 Sun 23:40 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -333,51 +333,51 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2bb9568">1. Context handling</a>
|
||||
<li><a href="#org0fb81f4">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org1d06117">1.1. Data structure</a></li>
|
||||
<li><a href="#org7a3ab61">1.2. Creation</a></li>
|
||||
<li><a href="#org45b9874">1.3. Access to the previous context</a></li>
|
||||
<li><a href="#org4f1dd7a">1.4. Locking</a></li>
|
||||
<li><a href="#orgc505719">1.5. Copy</a></li>
|
||||
<li><a href="#org8dabc32">1.6. Destroy</a></li>
|
||||
<li><a href="#org144dc84">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf62bdeb">1.2. Creation</a></li>
|
||||
<li><a href="#orgf4334dc">1.3. Access to the previous context</a></li>
|
||||
<li><a href="#orgce0c987">1.4. Locking</a></li>
|
||||
<li><a href="#orge6c6240">1.5. Copy</a></li>
|
||||
<li><a href="#orgba8e08a">1.6. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org83c6d7f">2. Memory allocation handling</a>
|
||||
<li><a href="#org794c736">2. Memory allocation handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4c4ede">2.1. Data structure</a></li>
|
||||
<li><a href="#orgbef83e3">2.2. Append memory</a></li>
|
||||
<li><a href="#org78687dd">2.3. Remove memory</a></li>
|
||||
<li><a href="#org0844de7">2.1. Data structure</a></li>
|
||||
<li><a href="#org1ad85ee">2.2. Append memory</a></li>
|
||||
<li><a href="#org1a3828e">2.3. Remove memory</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabd4876">3. Error handling</a>
|
||||
<li><a href="#org6baa1d9">3. Error handling</a>
|
||||
<ul>
|
||||
<li><a href="#org1e7b74a">3.1. Data structure</a></li>
|
||||
<li><a href="#org2a236d9">3.2. Updating errors</a></li>
|
||||
<li><a href="#org727f328">3.1. Data structure</a></li>
|
||||
<li><a href="#orgaf5e190">3.2. Updating errors</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4dcb9eb">4. Control of the numerical precision</a>
|
||||
<li><a href="#orgb1bb94e">4. Control of the numerical precision</a>
|
||||
<ul>
|
||||
<li><a href="#org01c5d0e">4.1. Precision</a></li>
|
||||
<li><a href="#orgcda4f1b">4.2. Range</a></li>
|
||||
<li><a href="#org800591a">4.3. Helper functions</a></li>
|
||||
<li><a href="#org6cce1e7">4.1. Precision</a></li>
|
||||
<li><a href="#org050dac5">4.2. Range</a></li>
|
||||
<li><a href="#orge0408c5">4.3. Helper functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org61ec0f1">5. <span class="todo TODO">TODO</span> Basis set</a>
|
||||
<li><a href="#orgeec52e9">5. <span class="todo TODO">TODO</span> Basis set</a>
|
||||
<ul>
|
||||
<li><a href="#org11c949f">5.1. Data structure</a></li>
|
||||
<li><a href="#org62a4ccd">5.2. <code>qmckl_context_update_ao_basis</code></a>
|
||||
<li><a href="#org713d98f">5.1. Data structure</a></li>
|
||||
<li><a href="#org211a794">5.2. <code>qmckl_context_update_ao_basis</code></a>
|
||||
<ul>
|
||||
<li><a href="#org909ff76">5.2.1. Source</a></li>
|
||||
<li><a href="#org35884b5">5.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgb373341">5.2.3. <span class="todo TODO">TODO</span> Test</a></li>
|
||||
<li><a href="#orgc9741c4">5.2.1. Source</a></li>
|
||||
<li><a href="#org7052863">5.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org8beb1fc">5.2.3. <span class="todo TODO">TODO</span> Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf72eb2a">5.3. <code>qmckl_context_set_ao_basis</code></a>
|
||||
<li><a href="#orgd68f4f3">5.3. <code>qmckl_context_set_ao_basis</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga43f1ee">5.3.1. Source</a></li>
|
||||
<li><a href="#org6ffae6d">5.3.2. Fortran interface</a></li>
|
||||
<li><a href="#orgbf0c658">5.3.3. <span class="todo TODO">TODO</span> Test</a></li>
|
||||
<li><a href="#org8b9d416">5.3.1. Source</a></li>
|
||||
<li><a href="#org99b78b7">5.3.2. Fortran interface</a></li>
|
||||
<li><a href="#org213f75c">5.3.3. <span class="todo TODO">TODO</span> Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -401,8 +401,8 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bb9568" class="outline-2">
|
||||
<h2 id="org2bb9568"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org0fb81f4" class="outline-2">
|
||||
<h2 id="org0fb81f4"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context appears as an immutable data structure: modifying a
|
||||
@ -419,8 +419,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d06117" class="outline-3">
|
||||
<h3 id="org1d06117"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org144dc84" class="outline-3">
|
||||
<h3 id="org144dc84"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The main data structure contains pointers to other data structures,
|
||||
@ -430,7 +430,7 @@ pointers.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org20c4d9e"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_context_struct</span> {
|
||||
<pre class="src src-c" id="org675a899"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_context_struct</span> {
|
||||
|
||||
/* <span style="color: #b22222;">Pointer to the previous context, before modification </span>*/
|
||||
<span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_context_struct</span> * <span style="color: #a0522d;">prev</span>;
|
||||
@ -510,8 +510,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a3ab61" class="outline-3">
|
||||
<h3 id="org7a3ab61"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgf62bdeb" class="outline-3">
|
||||
<h3 id="orgf62bdeb"><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.
|
||||
@ -549,8 +549,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org45b9874" class="outline-3">
|
||||
<h3 id="org45b9874"><span class="section-number-3">1.3</span> Access to the previous context</h3>
|
||||
<div id="outline-container-orgf4334dc" class="outline-3">
|
||||
<h3 id="orgf4334dc"><span class="section-number-3">1.3</span> Access to the previous context</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
<code>qmckl_context_previous</code> returns the previous context. It returns
|
||||
@ -572,8 +572,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4f1dd7a" class="outline-3">
|
||||
<h3 id="org4f1dd7a"><span class="section-number-3">1.4</span> Locking</h3>
|
||||
<div id="outline-container-orgce0c987" class="outline-3">
|
||||
<h3 id="orgce0c987"><span class="section-number-3">1.4</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -633,8 +633,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc505719" class="outline-3">
|
||||
<h3 id="orgc505719"><span class="section-number-3">1.5</span> Copy</h3>
|
||||
<div id="outline-container-orge6c6240" class="outline-3">
|
||||
<h3 id="orge6c6240"><span class="section-number-3">1.5</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a shallow copy of a context. It returns
|
||||
@ -680,8 +680,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8dabc32" class="outline-3">
|
||||
<h3 id="org8dabc32"><span class="section-number-3">1.6</span> Destroy</h3>
|
||||
<div id="outline-container-orgba8e08a" class="outline-3">
|
||||
<h3 id="orgba8e08a"><span class="section-number-3">1.6</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-6">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -736,12 +736,12 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org83c6d7f" class="outline-2">
|
||||
<h2 id="org83c6d7f"><span class="section-number-2">2</span> Memory allocation handling</h2>
|
||||
<div id="outline-container-org794c736" class="outline-2">
|
||||
<h2 id="org794c736"><span class="section-number-2">2</span> Memory allocation handling</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc4c4ede" class="outline-3">
|
||||
<h3 id="orgc4c4ede"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0844de7" class="outline-3">
|
||||
<h3 id="org0844de7"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Pointers to all allocated memory domains are stored in the context,
|
||||
@ -750,7 +750,7 @@ computation of the amount of currently used memory by the library.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org049e366"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_memory_struct</span> {
|
||||
<pre class="src src-c" id="org5f9324f"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_memory_struct</span> {
|
||||
<span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_memory_struct</span> * <span style="color: #a0522d;">next</span> ;
|
||||
<span style="color: #228b22;">void</span> * <span style="color: #a0522d;">pointer</span> ;
|
||||
<span style="color: #228b22;">size_t</span> <span style="color: #a0522d;">size</span> ;
|
||||
@ -760,8 +760,8 @@ computation of the amount of currently used memory by the library.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbef83e3" class="outline-3">
|
||||
<h3 id="orgbef83e3"><span class="section-number-3">2.2</span> Append memory</h3>
|
||||
<div id="outline-container-org1ad85ee" class="outline-3">
|
||||
<h3 id="org1ad85ee"><span class="section-number-3">2.2</span> Append memory</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following function, called in <a href="./qmckl_memory.html"><code>qmckl_memory.c</code></a>, appends a new
|
||||
@ -819,8 +819,8 @@ immediately with <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78687dd" class="outline-3">
|
||||
<h3 id="org78687dd"><span class="section-number-3">2.3</span> Remove memory</h3>
|
||||
<div id="outline-container-org1a3828e" class="outline-3">
|
||||
<h3 id="org1a3828e"><span class="section-number-3">2.3</span> Remove memory</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The following function, called in <a href="./qmckl_memory.html"><code>qmckl_memory.c</code></a>, removes a
|
||||
@ -859,11 +859,7 @@ immediately with <code>QMCKL_SUCCESS</code>.
|
||||
|
||||
qmckl_unlock(context);
|
||||
|
||||
<span style="color: #a020f0;">if</span> (alloc != <span style="color: #008b8b;">NULL</span>) {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
} <span style="color: #a020f0;">else</span> {
|
||||
<span style="color: #a020f0;">return</span> QMCKL_DEALLOCATION_FAILED;
|
||||
}
|
||||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
@ -871,15 +867,15 @@ immediately with <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabd4876" class="outline-2">
|
||||
<h2 id="orgabd4876"><span class="section-number-2">3</span> Error handling</h2>
|
||||
<div id="outline-container-org6baa1d9" class="outline-2">
|
||||
<h2 id="org6baa1d9"><span class="section-number-2">3</span> Error handling</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org1e7b74a" class="outline-3">
|
||||
<h3 id="org1e7b74a"><span class="section-number-3">3.1</span> Data structure</h3>
|
||||
<div id="outline-container-org727f328" class="outline-3">
|
||||
<h3 id="org727f328"><span class="section-number-3">3.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org26fba74"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_FUN_LEN</span> 256
|
||||
<pre class="src src-c" id="orgf4ba9b2"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_FUN_LEN</span> 256
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_MSG_LEN</span> 1024
|
||||
|
||||
<span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_error_struct</span> {
|
||||
@ -894,8 +890,8 @@ immediately with <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a236d9" class="outline-3">
|
||||
<h3 id="org2a236d9"><span class="section-number-3">3.2</span> Updating errors</h3>
|
||||
<div id="outline-container-orgaf5e190" class="outline-3">
|
||||
<h3 id="orgaf5e190"><span class="section-number-3">3.2</span> Updating errors</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
The error is updated in the context using
|
||||
@ -1044,8 +1040,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dcb9eb" class="outline-2">
|
||||
<h2 id="org4dcb9eb"><span class="section-number-2">4</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb1bb94e" class="outline-2">
|
||||
<h2 id="orgb1bb94e"><span class="section-number-2">4</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -1053,7 +1049,7 @@ default parameters determining the target numerical precision and
|
||||
range are defined.
|
||||
</p>
|
||||
|
||||
<table id="org45e9725" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16cf1a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1098,7 +1094,7 @@ range are defined.
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgc8f765b"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_precision_struct</span> {
|
||||
<pre class="src src-c" id="org6f36587"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_precision_struct</span> {
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">precision</span>;
|
||||
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">range</span>;
|
||||
} <span style="color: #228b22;">qmckl_precision_struct</span>;
|
||||
@ -1119,8 +1115,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org01c5d0e" class="outline-3">
|
||||
<h3 id="org01c5d0e"><span class="section-number-3">4.1</span> Precision</h3>
|
||||
<div id="outline-container-org6cce1e7" class="outline-3">
|
||||
<h3 id="org6cce1e7"><span class="section-number-3">4.1</span> Precision</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_context_update_precision</code> modifies the parameter for the
|
||||
@ -1240,8 +1236,8 @@ different precision parameter.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcda4f1b" class="outline-3">
|
||||
<h3 id="orgcda4f1b"><span class="section-number-3">4.2</span> Range</h3>
|
||||
<div id="outline-container-org050dac5" class="outline-3">
|
||||
<h3 id="org050dac5"><span class="section-number-3">4.2</span> Range</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
<code>qmckl_context_update_range</code> modifies the parameter for the numerical range in a given context.
|
||||
@ -1348,8 +1344,8 @@ different precision parameter.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org800591a" class="outline-3">
|
||||
<h3 id="org800591a"><span class="section-number-3">4.3</span> Helper functions</h3>
|
||||
<div id="outline-container-orge0408c5" class="outline-3">
|
||||
<h3 id="orge0408c5"><span class="section-number-3">4.3</span> Helper functions</h3>
|
||||
<div class="outline-text-3" id="text-4-3">
|
||||
<p>
|
||||
<code>qmckl_context_get_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -1365,8 +1361,8 @@ different precision parameter.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org61ec0f1" class="outline-2">
|
||||
<h2 id="org61ec0f1"><span class="section-number-2">5</span> <span class="todo TODO">TODO</span> Basis set</h2>
|
||||
<div id="outline-container-orgeec52e9" class="outline-2">
|
||||
<h2 id="orgeec52e9"><span class="section-number-2">5</span> <span class="todo TODO">TODO</span> Basis set</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
For H<sub>2</sub> with the following basis set,
|
||||
@ -1413,11 +1409,11 @@ COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11c949f" class="outline-3">
|
||||
<h3 id="org11c949f"><span class="section-number-3">5.1</span> Data structure</h3>
|
||||
<div id="outline-container-org713d98f" class="outline-3">
|
||||
<h3 id="org713d98f"><span class="section-number-3">5.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org26ac866"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
||||
<pre class="src src-c" id="orgf64d7cc"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>;
|
||||
@ -1435,8 +1431,8 @@ COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a4ccd" class="outline-3">
|
||||
<h3 id="org62a4ccd"><span class="section-number-3">5.2</span> <code>qmckl_context_update_ao_basis</code></h3>
|
||||
<div id="outline-container-org211a794" class="outline-3">
|
||||
<h3 id="org211a794"><span class="section-number-3">5.2</span> <code>qmckl_context_update_ao_basis</code></h3>
|
||||
<div class="outline-text-3" id="text-5-2">
|
||||
<p>
|
||||
Updates the data describing the AO basis set into the context.
|
||||
@ -1520,8 +1516,8 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org909ff76" class="outline-4">
|
||||
<h4 id="org909ff76"><span class="section-number-4">5.2.1</span> Source</h4>
|
||||
<div id="outline-container-orgc9741c4" class="outline-4">
|
||||
<h4 id="orgc9741c4"><span class="section-number-4">5.2.1</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-5-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
@ -1668,8 +1664,8 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org35884b5" class="outline-4">
|
||||
<h4 id="org35884b5"><span class="section-number-4">5.2.2</span> Fortran interface</h4>
|
||||
<div id="outline-container-org7052863" class="outline-4">
|
||||
<h4 id="org7052863"><span class="section-number-4">5.2.2</span> Fortran interface</h4>
|
||||
<div class="outline-text-4" id="text-5-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1695,13 +1691,13 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb373341" class="outline-4">
|
||||
<h4 id="orgb373341"><span class="section-number-4">5.2.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
||||
<div id="outline-container-org8beb1fc" class="outline-4">
|
||||
<h4 id="org8beb1fc"><span class="section-number-4">5.2.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf72eb2a" class="outline-3">
|
||||
<h3 id="orgf72eb2a"><span class="section-number-3">5.3</span> <code>qmckl_context_set_ao_basis</code></h3>
|
||||
<div id="outline-container-orgd68f4f3" class="outline-3">
|
||||
<h3 id="orgd68f4f3"><span class="section-number-3">5.3</span> <code>qmckl_context_set_ao_basis</code></h3>
|
||||
<div class="outline-text-3" id="text-5-3">
|
||||
<p>
|
||||
Sets the data describing the AO basis set into the context.
|
||||
@ -1780,8 +1776,8 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga43f1ee" class="outline-4">
|
||||
<h4 id="orga43f1ee"><span class="section-number-4">5.3.1</span> Source</h4>
|
||||
<div id="outline-container-org8b9d416" class="outline-4">
|
||||
<h4 id="org8b9d416"><span class="section-number-4">5.3.1</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-5-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_context</span>
|
||||
@ -1810,8 +1806,8 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ffae6d" class="outline-4">
|
||||
<h4 id="org6ffae6d"><span class="section-number-4">5.3.2</span> Fortran interface</h4>
|
||||
<div id="outline-container-org99b78b7" class="outline-4">
|
||||
<h4 id="org99b78b7"><span class="section-number-4">5.3.2</span> Fortran interface</h4>
|
||||
<div class="outline-text-4" id="text-5-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
@ -1837,15 +1833,15 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf0c658" class="outline-4">
|
||||
<h4 id="orgbf0c658"><span class="section-number-4">5.3.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
||||
<div id="outline-container-org213f75c" class="outline-4">
|
||||
<h4 id="org213f75c"><span class="section-number-4">5.3.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:18</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:40</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>
|
||||
<!-- 2021-03-28 Sun 23:18 -->
|
||||
<!-- 2021-03-28 Sun 23:40 -->
|
||||
<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>
|
||||
@ -333,14 +333,14 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5016c73">1. Squared distance</a>
|
||||
<li><a href="#org65df30a">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org116046e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgbd56de8">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd7bf86f">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org9cb72e0">1.1.2. C header</a></li>
|
||||
<li><a href="#org4a84f44">1.1.3. Source</a></li>
|
||||
<li><a href="#org6752097">1.1.4. Performance</a></li>
|
||||
<li><a href="#org1f5c068">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orga04895c">1.1.2. C header</a></li>
|
||||
<li><a href="#orgff832ca">1.1.3. Source</a></li>
|
||||
<li><a href="#org626a84c">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -352,12 +352,12 @@ for the JavaScript code in this tag.
|
||||
Functions for the computation of distances between particles.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org5016c73" class="outline-2">
|
||||
<h2 id="org5016c73"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org65df30a" class="outline-2">
|
||||
<h2 id="org65df30a"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org116046e" class="outline-3">
|
||||
<h3 id="org116046e"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgbd56de8" class="outline-3">
|
||||
<h3 id="orgbd56de8"><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
|
||||
@ -370,7 +370,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org01bacbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39fb159" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -463,8 +463,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7bf86f" class="outline-4">
|
||||
<h4 id="orgd7bf86f"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1f5c068" class="outline-4">
|
||||
<h4 id="org1f5c068"><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>
|
||||
@ -482,8 +482,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cb72e0" class="outline-4">
|
||||
<h4 id="org9cb72e0"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga04895c" class="outline-4">
|
||||
<h4 id="orga04895c"><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_sq</span> (
|
||||
@ -503,8 +503,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a84f44" class="outline-4">
|
||||
<h4 id="org4a84f44"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgff832ca" class="outline-4">
|
||||
<h4 id="orgff832ca"><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: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_distance_sq_f</span><span style="color: #000000; background-color: #ffffff;">(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)</span>
|
||||
@ -637,8 +637,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6752097" class="outline-4">
|
||||
<h4 id="org6752097"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org626a84c" class="outline-4">
|
||||
<h4 id="org626a84c"><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
|
||||
@ -651,7 +651,7 @@ transposed.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:18</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:40</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>
|
||||
<!-- 2021-03-28 Sun 23:18 -->
|
||||
<!-- 2021-03-28 Sun 23:40 -->
|
||||
<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>
|
||||
@ -311,14 +311,14 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6363679"></a></li>
|
||||
<li><a href="#orgd7973f6"></a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6363679" class="outline-2">
|
||||
<h2 id="org6363679"></h2>
|
||||
<div class="outline-text-2" id="text-org6363679">
|
||||
<div id="outline-container-orgd7973f6" class="outline-2">
|
||||
<h2 id="orgd7973f6"></h2>
|
||||
<div class="outline-text-2" id="text-orgd7973f6">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -329,7 +329,7 @@ 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="orga46fae3"><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="org6cac882"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -345,7 +345,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org9825e0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd252c8d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -483,67 +483,72 @@ The text strings are extracted from the previous table.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">void</span> <span style="color: #0000ff;">qmckl_string_of_error</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;">string</span>[128]) {
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #0000ff;">qmckl_string_of_error</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">error</span>) {
|
||||
<span style="color: #a020f0;">switch</span> (error) {
|
||||
<span style="color: #a020f0;">case</span> QMCKL_SUCCESS:
|
||||
strncpy(string,<span style="color: #8b2252;">"Success"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Success"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_1:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 1"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 1"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_2:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 2"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 2"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_3:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 3"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 3"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_4:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 4"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 4"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_5:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 5"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 5"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_6:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 6"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 6"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_7:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 7"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 7"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_8:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 8"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 8"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_9:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 9"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 9"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_ARG_10:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid argument 10"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid argument 10"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_FAILURE:
|
||||
strncpy(string,<span style="color: #8b2252;">"Failure"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Failure"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_ERRNO:
|
||||
strncpy(string,strerror(errno),128);
|
||||
<span style="color: #a020f0;">return</span> strerror(errno);
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_CONTEXT:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid context"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid context"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_ALLOCATION_FAILED:
|
||||
strncpy(string,<span style="color: #8b2252;">"Allocation failed"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Allocation failed"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_DEALLOCATION_FAILED:
|
||||
strncpy(string,<span style="color: #8b2252;">"De-allocation failed"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"De-allocation failed"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
<span style="color: #a020f0;">case</span> QMCKL_INVALID_EXIT_CODE:
|
||||
strncpy(string,<span style="color: #8b2252;">"Invalid exit code"</span>,128);
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Invalid exit code"</span>;
|
||||
<span style="color: #a020f0;">break</span>;
|
||||
}
|
||||
<span style="color: #a020f0;">return</span> <span style="color: #8b2252;">"Unknown error"</span>;
|
||||
}
|
||||
|
||||
<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);
|
||||
}
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_string_of_error</span> (error, string) <span style="color: #a020f0;">bind</span>(C)
|
||||
<span style="color: #a020f0;">subroutine</span> <span style="color: #0000ff;">qmckl_string_of_error</span> (error, string) <span style="color: #a020f0;">bind</span>(C, name=<span style="color: #8b2252;">'qmckl_string_of_error_f'</span>)
|
||||
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</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: #a020f0;">value</span> ::<span style="color: #a0522d;"> error</span>
|
||||
<span style="color: #228b22;">character</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> string(128)</span>
|
||||
@ -556,7 +561,7 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:18</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:40</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>
|
||||
<!-- 2021-03-28 Sun 23:18 -->
|
||||
<!-- 2021-03-28 Sun 23:40 -->
|
||||
<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>
|
||||
@ -311,7 +311,7 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2130623"></a></li>
|
||||
<li><a href="#orga97b5ff"></a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -321,9 +321,9 @@ optimized libraries to fine-tune the memory allocation.
|
||||
</p>
|
||||
|
||||
|
||||
<div id="outline-container-org2130623" class="outline-2">
|
||||
<h2 id="org2130623"></h2>
|
||||
<div class="outline-text-2" id="text-org2130623">
|
||||
<div id="outline-container-orga97b5ff" class="outline-2">
|
||||
<h2 id="orga97b5ff"></h2>
|
||||
<div class="outline-text-2" id="text-orga97b5ff">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
<code>qmckl_malloc</code>. It lets the library choose how the memory will be
|
||||
@ -434,7 +434,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:18</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:40</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>
|
||||
<!-- 2021-03-28 Sun 23:18 -->
|
||||
<!-- 2021-03-28 Sun 23:40 -->
|
||||
<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: 2021-03-28 Sun 23:18</p>
|
||||
<p class="date">Created: 2021-03-28 Sun 23:40</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