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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: 2021-03-19 Fri 18:06</p>
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<p class="date">Created: 2021-03-19 Fri 22:14</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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<!-- 2021-03-19 Fri 18:06 -->
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<!-- 2021-03-19 Fri 22:14 -->
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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: 2021-03-19 Fri 18:06</p>
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||||
<p class="date">Created: 2021-03-19 Fri 22:14</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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<!-- 2021-03-19 Fri 18:06 -->
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<!-- 2021-03-19 Fri 22:14 -->
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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="#org503c428">1. Using QMCkl</a></li>
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||||
<li><a href="#org2325769">2. Developing in QMCkl</a>
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<li><a href="#org4df9add">1. Using QMCkl</a></li>
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||||
<li><a href="#org57d6295">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#orgce5aa3a">2.1. Literate programming</a></li>
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<li><a href="#orgea8757a">2.2. Source code editing</a></li>
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<li><a href="#org4aa3f1c">2.3. Choice of the programming language</a></li>
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<li><a href="#orgcb7b2c0">2.4. Coding rules</a></li>
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<li><a href="#orgdc7eebe">2.5. Design of the library</a></li>
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<li><a href="#org6108e45">2.6. Naming conventions</a></li>
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<li><a href="#org747cab1">2.7. Application programming interface</a></li>
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<li><a href="#orgd956158">2.8. Global state</a></li>
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||||
<li><a href="#org037f0a7">2.9. Low-level functions</a></li>
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||||
<li><a href="#org27afb62">2.10. High-level functions</a></li>
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<li><a href="#org65e11a0">2.11. Numerical precision</a></li>
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<li><a href="#org17de657">2.12. Algorithms</a></li>
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||||
<li><a href="#org24baa32">2.13. Rules for the API</a></li>
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||||
<li><a href="#org1791eec">2.1. Literate programming</a></li>
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<li><a href="#orge1cfdf4">2.2. Source code editing</a></li>
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<li><a href="#org10c77b1">2.3. Choice of the programming language</a></li>
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<li><a href="#org278cf8d">2.4. Coding rules</a></li>
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||||
<li><a href="#org2dbf1dd">2.5. Design of the library</a></li>
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<li><a href="#orge204c95">2.6. Naming conventions</a></li>
|
||||
<li><a href="#org8f5bcae">2.7. Application programming interface</a></li>
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||||
<li><a href="#org0bb1953">2.8. Global state</a></li>
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<li><a href="#org0db0c55">2.9. Low-level functions</a></li>
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<li><a href="#org5c64869">2.10. High-level functions</a></li>
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||||
<li><a href="#org8cb3e49">2.11. Numerical precision</a></li>
|
||||
<li><a href="#org3d61e43">2.12. Algorithms</a></li>
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<li><a href="#orgc978652">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-org503c428" class="outline-2">
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<h2 id="org503c428"><span class="section-number-2">1</span> Using QMCkl</h2>
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||||
<div id="outline-container-org4df9add" class="outline-2">
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||||
<h2 id="org4df9add"><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-org2325769" class="outline-2">
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<h2 id="org2325769"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org57d6295" class="outline-2">
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<h2 id="org57d6295"><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-orgce5aa3a" class="outline-3">
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<h3 id="orgce5aa3a"><span class="section-number-3">2.1</span> Literate programming</h3>
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||||
<div id="outline-container-org1791eec" class="outline-3">
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<h3 id="org1791eec"><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-orgea8757a" class="outline-3">
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<h3 id="orgea8757a"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orge1cfdf4" class="outline-3">
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||||
<h3 id="orge1cfdf4"><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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||||
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<div id="outline-container-org4aa3f1c" class="outline-3">
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<h3 id="org4aa3f1c"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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||||
<div id="outline-container-org10c77b1" class="outline-3">
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||||
<h3 id="org10c77b1"><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-orgcb7b2c0" class="outline-3">
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||||
<h3 id="orgcb7b2c0"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org278cf8d" class="outline-3">
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<h3 id="org278cf8d"><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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||||
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<div id="outline-container-orgdc7eebe" class="outline-3">
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<h3 id="orgdc7eebe"><span class="section-number-3">2.5</span> Design of the library</h3>
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||||
<div id="outline-container-org2dbf1dd" class="outline-3">
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||||
<h3 id="org2dbf1dd"><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-org6108e45" class="outline-3">
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<h3 id="org6108e45"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-orge204c95" class="outline-3">
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||||
<h3 id="orge204c95"><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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||||
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<div id="outline-container-org747cab1" class="outline-3">
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||||
<h3 id="org747cab1"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org8f5bcae" class="outline-3">
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||||
<h3 id="org8f5bcae"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<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-orgd956158" class="outline-3">
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||||
<h3 id="orgd956158"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-org0bb1953" class="outline-3">
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||||
<h3 id="org0bb1953"><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>
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||||
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="org7aeef82">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org1a4f648">=context=</a> contains the global
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||||
state of the library, and is used as the first argument of many
|
||||
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-org037f0a7" class="outline-3">
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<h3 id="org037f0a7"><span class="section-number-3">2.9</span> Low-level functions</h3>
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||||
<div id="outline-container-org0db0c55" class="outline-3">
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||||
<h3 id="org0db0c55"><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="#org7aeef82"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org1a4f648"><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>
|
||||
|
||||
<div id="outline-container-org27afb62" class="outline-3">
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||||
<h3 id="org27afb62"><span class="section-number-3">2.10</span> High-level functions</h3>
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||||
<div id="outline-container-org5c64869" class="outline-3">
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<h3 id="org5c64869"><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>
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||||
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>
|
||||
The high-level functions should be pure, unless the introduction
|
||||
of non-purity is justified. All the side effects should be made in
|
||||
the <a href="#org7aeef82"><code>context</code></a> variable.
|
||||
the <a href="#org1a4f648"><code>context</code></a> variable.
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||||
</p>
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-org65e11a0" class="outline-3">
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||||
<h3 id="org65e11a0"><span class="section-number-3">2.11</span> Numerical precision</h3>
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||||
<div id="outline-container-org8cb3e49" class="outline-3">
|
||||
<h3 id="org8cb3e49"><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="#org7aeef82"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org1a4f648"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
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||||
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||||
<div id="outline-container-org17de657" class="outline-3">
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||||
<h3 id="org17de657"><span class="section-number-3">2.12</span> Algorithms</h3>
|
||||
<div id="outline-container-org3d61e43" class="outline-3">
|
||||
<h3 id="org3d61e43"><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-org24baa32" class="outline-3">
|
||||
<h3 id="org24baa32"><span class="section-number-3">2.13</span> Rules for the API</h3>
|
||||
<div id="outline-container-orgc978652" class="outline-3">
|
||||
<h3 id="orgc978652"><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: 2021-03-19 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 22:14</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>
|
||||
<!-- 2021-03-19 Fri 18:06 -->
|
||||
<!-- 2021-03-19 Fri 22:14 -->
|
||||
<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="#org211c349">1. Polynomial part</a>
|
||||
<li><a href="#orgf1cad8d">1. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org381e3d3">1.1. Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org18dc87e">1.2. Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org7e5edc1">1.1. Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org8d828f1">1.2. Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa45994">2. Gaussian basis functions</a></li>
|
||||
<li><a href="#orgad04d31">3. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org6f3397c">2. Gaussian basis functions</a></li>
|
||||
<li><a href="#orged13bf2">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-org211c349" class="outline-2">
|
||||
<h2 id="org211c349"><span class="section-number-2">1</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgf1cad8d" class="outline-2">
|
||||
<h2 id="orgf1cad8d"><span class="section-number-2">1</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org381e3d3" class="outline-3">
|
||||
<h3 id="org381e3d3"><span class="section-number-3">1.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org7e5edc1" class="outline-3">
|
||||
<h3 id="org7e5edc1"><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-org18dc87e" class="outline-3">
|
||||
<h3 id="org18dc87e"><span class="section-number-3">1.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org8d828f1" class="outline-3">
|
||||
<h3 id="org8d828f1"><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-orgaa45994" class="outline-2">
|
||||
<h2 id="orgaa45994"><span class="section-number-2">2</span> Gaussian basis functions</h2>
|
||||
<div id="outline-container-org6f3397c" class="outline-2">
|
||||
<h2 id="org6f3397c"><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-orgad04d31" class="outline-2">
|
||||
<h2 id="orgad04d31"><span class="section-number-2">3</span> <span class="todo TODO">TODO</span> Slater basis functions</h2>
|
||||
<div id="outline-container-orged13bf2" class="outline-2">
|
||||
<h2 id="orged13bf2"><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: 2021-03-19 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 22:14</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>
|
||||
<!-- 2021-03-19 Fri 18:06 -->
|
||||
<!-- 2021-03-19 Fri 22:15 -->
|
||||
<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="#org8928850">1. Context handling</a>
|
||||
<li><a href="#org0f9f181">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgbbca281">1.1. Data structure</a></li>
|
||||
<li><a href="#org136ac20">1.2. Creation</a></li>
|
||||
<li><a href="#orgbb610c0">1.3. Access to the previous context</a></li>
|
||||
<li><a href="#org1619510">1.4. Locking</a></li>
|
||||
<li><a href="#orge0c38ce">1.5. Copy</a></li>
|
||||
<li><a href="#org819b6a0">1.6. Destroy</a></li>
|
||||
<li><a href="#orga63e589">1.1. Data structure</a></li>
|
||||
<li><a href="#org6fd4b32">1.2. Creation</a></li>
|
||||
<li><a href="#orgc8f45ba">1.3. Access to the previous context</a></li>
|
||||
<li><a href="#orgeff095c">1.4. Locking</a></li>
|
||||
<li><a href="#org30a73d0">1.5. Copy</a></li>
|
||||
<li><a href="#org0e93e66">1.6. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org812fe18">2. Memory allocation handling</a>
|
||||
<li><a href="#orgd2909d2">2. Memory allocation handling</a>
|
||||
<ul>
|
||||
<li><a href="#org218a00a">2.1. Data structure</a></li>
|
||||
<li><a href="#orgd20d8fa">2.2. Append memory</a></li>
|
||||
<li><a href="#org1d75b52">2.3. Remove memory</a></li>
|
||||
<li><a href="#org0c4ddbb">2.1. Data structure</a></li>
|
||||
<li><a href="#org27fe85d">2.2. Append memory</a></li>
|
||||
<li><a href="#org071f19c">2.3. Remove memory</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29d0e22">3. Error handling</a>
|
||||
<li><a href="#org3694b70">3. Error handling</a>
|
||||
<ul>
|
||||
<li><a href="#org5464962">3.1. Data structure</a></li>
|
||||
<li><a href="#orgd3c4860">3.2. Updating errors</a></li>
|
||||
<li><a href="#orgc2f4ca1">3.1. Data structure</a></li>
|
||||
<li><a href="#orgb5bf3c0">3.2. Updating errors</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org604c526">4. Control of the numerical precision</a>
|
||||
<li><a href="#org62a6316">4. Control of the numerical precision</a>
|
||||
<ul>
|
||||
<li><a href="#org8e1c723">4.1. Precision</a></li>
|
||||
<li><a href="#orgc79a4c3">4.2. Range</a></li>
|
||||
<li><a href="#orgfcc86d8">4.3. Helper functions</a></li>
|
||||
<li><a href="#orgfd77a57">4.1. Precision</a></li>
|
||||
<li><a href="#org817ceb2">4.2. Range</a></li>
|
||||
<li><a href="#org1ab7580">4.3. Helper functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org30b0a01">5. <span class="todo TODO">TODO</span> Basis set</a>
|
||||
<li><a href="#org7b26308">5. <span class="todo TODO">TODO</span> Basis set</a>
|
||||
<ul>
|
||||
<li><a href="#orga0f7eeb">5.1. Data structure</a></li>
|
||||
<li><a href="#org9c77bb4">5.2. <code>qmckl_context_update_ao_basis</code></a>
|
||||
<li><a href="#org851df7d">5.1. Data structure</a></li>
|
||||
<li><a href="#orgdbfa251">5.2. <code>qmckl_context_update_ao_basis</code></a>
|
||||
<ul>
|
||||
<li><a href="#org667060a">5.2.1. Source</a></li>
|
||||
<li><a href="#orgb9312d7">5.2.2. Fortran interface</a></li>
|
||||
<li><a href="#orgf8cc450">5.2.3. <span class="todo TODO">TODO</span> Test</a></li>
|
||||
<li><a href="#org747f996">5.2.1. Source</a></li>
|
||||
<li><a href="#orgb14334d">5.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org81f49da">5.2.3. <span class="todo TODO">TODO</span> Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfaa2bb8">5.3. <code>qmckl_context_set_ao_basis</code></a>
|
||||
<li><a href="#org9d3a1bc">5.3. <code>qmckl_context_set_ao_basis</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge6e0e9b">5.3.1. Source</a></li>
|
||||
<li><a href="#orgbfb7abd">5.3.2. Fortran interface</a></li>
|
||||
<li><a href="#org19aec79">5.3.3. <span class="todo TODO">TODO</span> Test</a></li>
|
||||
<li><a href="#org787a06c">5.3.1. Source</a></li>
|
||||
<li><a href="#orga1dbf46">5.3.2. Fortran interface</a></li>
|
||||
<li><a href="#org91351d0">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-org8928850" class="outline-2">
|
||||
<h2 id="org8928850"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org0f9f181" class="outline-2">
|
||||
<h2 id="org0f9f181"><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-orgbbca281" class="outline-3">
|
||||
<h3 id="orgbbca281"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga63e589" class="outline-3">
|
||||
<h3 id="orga63e589"><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="org1ff7d5b"><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="org7bd1cc2"><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-org136ac20" class="outline-3">
|
||||
<h3 id="org136ac20"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org6fd4b32" class="outline-3">
|
||||
<h3 id="org6fd4b32"><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.
|
||||
@ -563,8 +563,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgbb610c0" class="outline-3">
|
||||
<h3 id="orgbb610c0"><span class="section-number-3">1.3</span> Access to the previous context</h3>
|
||||
<div id="outline-container-orgc8f45ba" class="outline-3">
|
||||
<h3 id="orgc8f45ba"><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
|
||||
@ -586,8 +586,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1619510" class="outline-3">
|
||||
<h3 id="org1619510"><span class="section-number-3">1.4</span> Locking</h3>
|
||||
<div id="outline-container-orgeff095c" class="outline-3">
|
||||
<h3 id="orgeff095c"><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
|
||||
@ -647,8 +647,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge0c38ce" class="outline-3">
|
||||
<h3 id="orge0c38ce"><span class="section-number-3">1.5</span> Copy</h3>
|
||||
<div id="outline-container-org30a73d0" class="outline-3">
|
||||
<h3 id="org30a73d0"><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
|
||||
@ -694,8 +694,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org819b6a0" class="outline-3">
|
||||
<h3 id="org819b6a0"><span class="section-number-3">1.6</span> Destroy</h3>
|
||||
<div id="outline-container-org0e93e66" class="outline-3">
|
||||
<h3 id="org0e93e66"><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.
|
||||
@ -755,12 +755,12 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org812fe18" class="outline-2">
|
||||
<h2 id="org812fe18"><span class="section-number-2">2</span> Memory allocation handling</h2>
|
||||
<div id="outline-container-orgd2909d2" class="outline-2">
|
||||
<h2 id="orgd2909d2"><span class="section-number-2">2</span> Memory allocation handling</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org218a00a" class="outline-3">
|
||||
<h3 id="org218a00a"><span class="section-number-3">2.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0c4ddbb" class="outline-3">
|
||||
<h3 id="org0c4ddbb"><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,
|
||||
@ -769,7 +769,7 @@ computation of the amount of currently used memory by the library.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgba60fac"><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="org71434c6"><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> ;
|
||||
@ -779,8 +779,8 @@ computation of the amount of currently used memory by the library.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd20d8fa" class="outline-3">
|
||||
<h3 id="orgd20d8fa"><span class="section-number-3">2.2</span> Append memory</h3>
|
||||
<div id="outline-container-org27fe85d" class="outline-3">
|
||||
<h3 id="org27fe85d"><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
|
||||
@ -838,8 +838,8 @@ immediately with <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d75b52" class="outline-3">
|
||||
<h3 id="org1d75b52"><span class="section-number-3">2.3</span> Remove memory</h3>
|
||||
<div id="outline-container-org071f19c" class="outline-3">
|
||||
<h3 id="org071f19c"><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
|
||||
@ -890,15 +890,15 @@ immediately with <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29d0e22" class="outline-2">
|
||||
<h2 id="org29d0e22"><span class="section-number-2">3</span> Error handling</h2>
|
||||
<div id="outline-container-org3694b70" class="outline-2">
|
||||
<h2 id="org3694b70"><span class="section-number-2">3</span> Error handling</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org5464962" class="outline-3">
|
||||
<h3 id="org5464962"><span class="section-number-3">3.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc2f4ca1" class="outline-3">
|
||||
<h3 id="orgc2f4ca1"><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="orgd50cfbe"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_MAX_FUN_LEN</span> 256
|
||||
<pre class="src src-c" id="org4f49fd8"><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> {
|
||||
@ -913,8 +913,8 @@ immediately with <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3c4860" class="outline-3">
|
||||
<h3 id="orgd3c4860"><span class="section-number-3">3.2</span> Updating errors</h3>
|
||||
<div id="outline-container-orgb5bf3c0" class="outline-3">
|
||||
<h3 id="orgb5bf3c0"><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
|
||||
@ -1063,8 +1063,8 @@ For example, this function can be used as
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org604c526" class="outline-2">
|
||||
<h2 id="org604c526"><span class="section-number-2">4</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org62a6316" class="outline-2">
|
||||
<h2 id="org62a6316"><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
|
||||
@ -1072,7 +1072,7 @@ default parameters determining the target numerical precision and
|
||||
range are defined.
|
||||
</p>
|
||||
|
||||
<table id="org46c0856" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org13bd5fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1118,7 +1118,7 @@ range are defined.
|
||||
</div>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgb266cfd"><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="orgcf1a6e7"><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>;
|
||||
@ -1139,8 +1139,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e1c723" class="outline-3">
|
||||
<h3 id="org8e1c723"><span class="section-number-3">4.1</span> Precision</h3>
|
||||
<div id="outline-container-orgfd77a57" class="outline-3">
|
||||
<h3 id="orgfd77a57"><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
|
||||
@ -1262,8 +1262,8 @@ different precision parameter.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc79a4c3" class="outline-3">
|
||||
<h3 id="orgc79a4c3"><span class="section-number-3">4.2</span> Range</h3>
|
||||
<div id="outline-container-org817ceb2" class="outline-3">
|
||||
<h3 id="org817ceb2"><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.
|
||||
@ -1371,8 +1371,8 @@ different precision parameter.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgfcc86d8" class="outline-3">
|
||||
<h3 id="orgfcc86d8"><span class="section-number-3">4.3</span> Helper functions</h3>
|
||||
<div id="outline-container-org1ab7580" class="outline-3">
|
||||
<h3 id="org1ab7580"><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.
|
||||
@ -1388,8 +1388,8 @@ different precision parameter.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org30b0a01" class="outline-2">
|
||||
<h2 id="org30b0a01"><span class="section-number-2">5</span> <span class="todo TODO">TODO</span> Basis set</h2>
|
||||
<div id="outline-container-org7b26308" class="outline-2">
|
||||
<h2 id="org7b26308"><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,
|
||||
@ -1436,11 +1436,11 @@ COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0f7eeb" class="outline-3">
|
||||
<h3 id="orga0f7eeb"><span class="section-number-3">5.1</span> Data structure</h3>
|
||||
<div id="outline-container-org851df7d" class="outline-3">
|
||||
<h3 id="org851df7d"><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="org3e64f38"><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="org1e82de4"><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>;
|
||||
@ -1458,8 +1458,8 @@ COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9c77bb4" class="outline-3">
|
||||
<h3 id="org9c77bb4"><span class="section-number-3">5.2</span> <code>qmckl_context_update_ao_basis</code></h3>
|
||||
<div id="outline-container-orgdbfa251" class="outline-3">
|
||||
<h3 id="orgdbfa251"><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.
|
||||
@ -1543,8 +1543,8 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org667060a" class="outline-4">
|
||||
<h4 id="org667060a"><span class="section-number-4">5.2.1</span> Source</h4>
|
||||
<div id="outline-container-org747f996" class="outline-4">
|
||||
<h4 id="org747f996"><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>
|
||||
@ -1685,8 +1685,8 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9312d7" class="outline-4">
|
||||
<h4 id="orgb9312d7"><span class="section-number-4">5.2.2</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgb14334d" class="outline-4">
|
||||
<h4 id="orgb14334d"><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>
|
||||
@ -1712,13 +1712,13 @@ Updates the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8cc450" class="outline-4">
|
||||
<h4 id="orgf8cc450"><span class="section-number-4">5.2.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
||||
<div id="outline-container-org81f49da" class="outline-4">
|
||||
<h4 id="org81f49da"><span class="section-number-4">5.2.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfaa2bb8" class="outline-3">
|
||||
<h3 id="orgfaa2bb8"><span class="section-number-3">5.3</span> <code>qmckl_context_set_ao_basis</code></h3>
|
||||
<div id="outline-container-org9d3a1bc" class="outline-3">
|
||||
<h3 id="org9d3a1bc"><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.
|
||||
@ -1797,8 +1797,8 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6e0e9b" class="outline-4">
|
||||
<h4 id="orge6e0e9b"><span class="section-number-4">5.3.1</span> Source</h4>
|
||||
<div id="outline-container-org787a06c" class="outline-4">
|
||||
<h4 id="org787a06c"><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>
|
||||
@ -1827,8 +1827,8 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfb7abd" class="outline-4">
|
||||
<h4 id="orgbfb7abd"><span class="section-number-4">5.3.2</span> Fortran interface</h4>
|
||||
<div id="outline-container-orga1dbf46" class="outline-4">
|
||||
<h4 id="orga1dbf46"><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>
|
||||
@ -1854,15 +1854,15 @@ Sets the data describing the AO basis set into the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org19aec79" class="outline-4">
|
||||
<h4 id="org19aec79"><span class="section-number-4">5.3.3</span> <span class="todo TODO">TODO</span> Test</h4>
|
||||
<div id="outline-container-org91351d0" class="outline-4">
|
||||
<h4 id="org91351d0"><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: 2021-03-19 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 22:15</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>
|
||||
<!-- 2021-03-19 Fri 18:06 -->
|
||||
<!-- 2021-03-19 Fri 22:15 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Distances</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org756c427">1. Squared distance</a>
|
||||
<li><a href="#org501dade">1. Squared distance</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org4150b68">1.0.1. Requirements</a></li>
|
||||
<li><a href="#orgc4466e7">1.0.2. Performance</a></li>
|
||||
<li><a href="#orgdcdc32e">1.0.3. Source</a></li>
|
||||
<li><a href="#orgca5ba63">1.0.1. Requirements</a></li>
|
||||
<li><a href="#org58e501a">1.0.2. Performance</a></li>
|
||||
<li><a href="#org1b40e06">1.0.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -351,8 +351,8 @@ for the JavaScript code in this tag.
|
||||
Functions for the computation of distances between particles.
|
||||
</p>
|
||||
|
||||
<div id="outline-container-org756c427" class="outline-2">
|
||||
<h2 id="org756c427"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org501dade" class="outline-2">
|
||||
<h2 id="org501dade"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -445,8 +445,8 @@ Functions for the computation of distances between particles.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4150b68" class="outline-4">
|
||||
<h4 id="org4150b68"><span class="section-number-4">1.0.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgca5ba63" class="outline-4">
|
||||
<h4 id="orgca5ba63"><span class="section-number-4">1.0.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-0-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not 0</li>
|
||||
@ -464,8 +464,8 @@ Functions for the computation of distances between particles.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4466e7" class="outline-4">
|
||||
<h4 id="orgc4466e7"><span class="section-number-4">1.0.2</span> Performance</h4>
|
||||
<div id="outline-container-org58e501a" class="outline-4">
|
||||
<h4 id="org58e501a"><span class="section-number-4">1.0.2</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-0-2">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -484,8 +484,8 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdcdc32e" class="outline-4">
|
||||
<h4 id="orgdcdc32e"><span class="section-number-4">1.0.3</span> Source</h4>
|
||||
<div id="outline-container-org1b40e06" class="outline-4">
|
||||
<h4 id="org1b40e06"><span class="section-number-4">1.0.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-0-3">
|
||||
<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>
|
||||
@ -621,7 +621,7 @@ transposed.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 22:15</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>
|
||||
<!-- 2021-03-19 Fri 18:06 -->
|
||||
<!-- 2021-03-19 Fri 22:15 -->
|
||||
<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="#org6c7cff7"></a></li>
|
||||
<li><a href="#orgc923690"></a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c7cff7" class="outline-2">
|
||||
<h2 id="org6c7cff7"></h2>
|
||||
<div class="outline-text-2" id="text-org6c7cff7">
|
||||
<div id="outline-container-orgc923690" class="outline-2">
|
||||
<h2 id="orgc923690"></h2>
|
||||
<div class="outline-text-2" id="text-orgc923690">
|
||||
<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="org40842c7"><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="org59e0293"><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="org0a5d8d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge75d273" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -545,11 +545,11 @@ The text strings are extracted from the previous table.
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
<span style="color: #228b22;">type (c_ptr) </span><span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_string_of_error</span> <span style="color: #000000; background-color: #ffffff;">(error, string) bind(C)</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;">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>*(128), <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> string</span>
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_string_of_error</span>
|
||||
<span style="color: #228b22;">character</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> string(128)</span>
|
||||
<span style="color: #a020f0;">end subroutine</span> <span style="color: #0000ff;">qmckl_string_of_error</span>
|
||||
<span style="color: #a020f0;">end interface</span>
|
||||
</pre>
|
||||
</div>
|
||||
@ -558,7 +558,7 @@ 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: 2021-03-19 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 22:15</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>
|
||||
<!-- 2021-03-19 Fri 18:06 -->
|
||||
<!-- 2021-03-19 Fri 22:15 -->
|
||||
<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="#org0b6607f"></a></li>
|
||||
<li><a href="#orge0b7c90"></a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
@ -321,9 +321,9 @@ optimized libraries to fine-tune the memory allocation.
|
||||
</p>
|
||||
|
||||
|
||||
<div id="outline-container-org0b6607f" class="outline-2">
|
||||
<h2 id="org0b6607f"></h2>
|
||||
<div class="outline-text-2" id="text-org0b6607f">
|
||||
<div id="outline-container-orge0b7c90" class="outline-2">
|
||||
<h2 id="orge0b7c90"></h2>
|
||||
<div class="outline-text-2" id="text-orge0b7c90">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
<code>qmckl_malloc</code>. It lets the library choose how the memory will be
|
||||
@ -429,7 +429,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 22:15</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>
|
||||
<!-- 2021-03-19 Fri 18:06 -->
|
||||
<!-- 2021-03-19 Fri 22:15 -->
|
||||
<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: 2021-03-19 Fri 18:06</p>
|
||||
<p class="date">Created: 2021-03-19 Fri 22:15</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