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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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<!-- 2021-04-25 Sun 23:48 -->
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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: 2021-04-25 Sun 23:48</p>
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<p class="date">Created: 2021-04-28 Wed 10:09</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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<!-- 2021-04-25 Sun 23:48 -->
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<!-- 2021-04-28 Wed 10:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -349,7 +349,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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||||
<p class="date">Created: 2021-04-25 Sun 23:48</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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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<!-- 2021-04-25 Sun 23:49 -->
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||||
<!-- 2021-04-28 Wed 10:09 -->
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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="#org8c1815a">1. Using QMCkl</a></li>
|
||||
<li><a href="#org3631175">2. Developing in QMCkl</a>
|
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<li><a href="#orga58e27b">1. Using QMCkl</a></li>
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||||
<li><a href="#org7c81d63">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org6054e2c">2.1. Literate programming</a></li>
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<li><a href="#org4fe4641">2.2. Source code editing</a></li>
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<li><a href="#org6a4b2c4">2.3. Choice of the programming language</a></li>
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<li><a href="#orgb7b893b">2.4. Coding rules</a></li>
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<li><a href="#orgaed066e">2.5. Design of the library</a></li>
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<li><a href="#org66a6fdd">2.6. Naming conventions</a></li>
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<li><a href="#orgab0ecae">2.7. Application programming interface</a></li>
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<li><a href="#orgfb7aa60">2.8. Global state</a></li>
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||||
<li><a href="#org94264f8">2.9. Headers</a></li>
|
||||
<li><a href="#org71711c5">2.10. Low-level functions</a></li>
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<li><a href="#org413ce64">2.11. High-level functions</a></li>
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<li><a href="#org44974aa">2.12. Numerical precision</a></li>
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<li><a href="#org1e38edd">2.13. Algorithms</a></li>
|
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<li><a href="#org7b640a2">2.1. Literate programming</a></li>
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<li><a href="#org40b0427">2.2. Source code editing</a></li>
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<li><a href="#org3b80d53">2.3. Choice of the programming language</a></li>
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||||
<li><a href="#orgc8abe9c">2.4. Coding rules</a></li>
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<li><a href="#orgf07d9ea">2.5. Design of the library</a></li>
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||||
<li><a href="#org9097f30">2.6. Naming conventions</a></li>
|
||||
<li><a href="#org6f73afd">2.7. Application programming interface</a></li>
|
||||
<li><a href="#orgb598e6b">2.8. Global state</a></li>
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||||
<li><a href="#orgf4a3994">2.9. Headers</a></li>
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||||
<li><a href="#org4bca58d">2.10. Low-level functions</a></li>
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||||
<li><a href="#org3ef5653">2.11. High-level functions</a></li>
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||||
<li><a href="#org2b8a6bd">2.12. Numerical precision</a></li>
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<li><a href="#orgfcb2fea">2.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org8c1815a" class="outline-2">
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<h2 id="org8c1815a"><span class="section-number-2">1</span> Using QMCkl</h2>
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||||
<div id="outline-container-orga58e27b" class="outline-2">
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<h2 id="orga58e27b"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -385,12 +385,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-org3631175" class="outline-2">
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<h2 id="org3631175"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org7c81d63" class="outline-2">
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<h2 id="org7c81d63"><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-org6054e2c" class="outline-3">
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<h3 id="org6054e2c"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org7b640a2" class="outline-3">
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<h3 id="org7b640a2"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-2-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -435,8 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
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</div>
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</div>
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<div id="outline-container-org4fe4641" class="outline-3">
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<h3 id="org4fe4641"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org40b0427" class="outline-3">
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<h3 id="org40b0427"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-2-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -467,8 +467,8 @@ org-mode.
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</div>
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</div>
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<div id="outline-container-org6a4b2c4" class="outline-3">
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<h3 id="org6a4b2c4"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org3b80d53" class="outline-3">
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<h3 id="org3b80d53"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-2-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in
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@ -516,8 +516,8 @@ For more guidelines on using Fortran to generate a C interface, see
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||||
</div>
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||||
</div>
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<div id="outline-container-orgb7b893b" class="outline-3">
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<h3 id="orgb7b893b"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgc8abe9c" class="outline-3">
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<h3 id="orgc8abe9c"><span class="section-number-3">2.4</span> Coding rules</h3>
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||||
<div class="outline-text-3" id="text-2-4">
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<p>
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The authors should follow the recommendations of the C99
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@ -535,8 +535,8 @@ Compliance can be checked with <code>cppcheck</code> as:
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</div>
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</div>
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<div id="outline-container-orgaed066e" class="outline-3">
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<h3 id="orgaed066e"><span class="section-number-3">2.5</span> Design of the library</h3>
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||||
<div id="outline-container-orgf07d9ea" class="outline-3">
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<h3 id="orgf07d9ea"><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-org66a6fdd" class="outline-3">
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<h3 id="org66a6fdd"><span class="section-number-3">2.6</span> Naming conventions</h3>
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||||
<div id="outline-container-org9097f30" class="outline-3">
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||||
<h3 id="org9097f30"><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-orgab0ecae" class="outline-3">
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<h3 id="orgab0ecae"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org6f73afd" class="outline-3">
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||||
<h3 id="org6f73afd"><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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@ -606,15 +606,15 @@ bindings in other languages in other repositories.
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||||
</div>
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||||
</div>
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||||
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||||
<div id="outline-container-orgfb7aa60" class="outline-3">
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||||
<h3 id="orgfb7aa60"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-orgb598e6b" class="outline-3">
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||||
<h3 id="orgb598e6b"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<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="org9ced7e5">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="orga083249">=context=</a> contains the global
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -628,8 +628,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org94264f8" class="outline-3">
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||||
<h3 id="org94264f8"><span class="section-number-3">2.9</span> Headers</h3>
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<div id="outline-container-orgf4a3994" class="outline-3">
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<h3 id="orgf4a3994"><span class="section-number-3">2.9</span> Headers</h3>
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<div class="outline-text-3" id="text-2-9">
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<p>
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||||
A single <code>qmckl.h</code> header to be distributed by the library
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@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*_f_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org71711c5" class="outline-3">
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<h3 id="org71711c5"><span class="section-number-3">2.10</span> Low-level functions</h3>
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||||
<div id="outline-container-org4bca58d" class="outline-3">
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||||
<h3 id="org4bca58d"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div class="outline-text-3" id="text-2-10">
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<p>
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Low-level functions are very simple functions which are leaves of
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@ -727,14 +727,14 @@ the function call tree (they don't call any other QMCkl function).
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<p>
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These functions are <i>pure</i>, and unaware of the QMCkl
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<a href="#org9ced7e5"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orga083249"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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if they need temporary memory it should be provided in input.
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</p>
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</div>
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</div>
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<div id="outline-container-org413ce64" class="outline-3">
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<h3 id="org413ce64"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org3ef5653" class="outline-3">
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<h3 id="org3ef5653"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div class="outline-text-3" id="text-2-11">
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<p>
|
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High-level functions are at the top of the function call tree.
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@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
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<p>
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The high-level functions should be pure, unless the introduction
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of non-purity is justified. All the side effects should be made in
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the <a href="#org9ced7e5"><code>context</code></a> variable.
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the <a href="#orga083249"><code>context</code></a> variable.
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</p>
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</div>
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</div>
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<div id="outline-container-org44974aa" class="outline-3">
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<h3 id="org44974aa"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org2b8a6bd" class="outline-3">
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||||
<h3 id="org2b8a6bd"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
The number of bits of precision required for a function should be
|
||||
given as an input of low-level computational functions. This input
|
||||
will be used to define the values of the different thresholds that
|
||||
might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#org9ced7e5"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#orga083249"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e38edd" class="outline-3">
|
||||
<h3 id="org1e38edd"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orgfcb2fea" class="outline-3">
|
||||
<h3 id="orgfcb2fea"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
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qmckl_ao.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-04-25 Sun 23:49 -->
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<!-- 2021-04-28 Wed 10:09 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Atomic Orbitals</title>
|
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@ -333,52 +333,52 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org16f1ec9">1. Context</a>
|
||||
<li><a href="#org40ceaef">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgceeeeec">1.1. Data structure</a></li>
|
||||
<li><a href="#orgede4c0e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb08f0fa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1c59889">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#orgb14cf91">1.1. Data structure</a></li>
|
||||
<li><a href="#org446d3e1">1.2. Access functions</a></li>
|
||||
<li><a href="#orgcb06e98">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org301ef5e">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c1fc57">2. Polynomial part</a>
|
||||
<li><a href="#org9af2aba">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7a2003">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org93b4e3a">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3452a49">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f29123">2.1.2. C Header</a></li>
|
||||
<li><a href="#org78e6ffb">2.1.3. Source</a></li>
|
||||
<li><a href="#org998ae2c">2.1.4. C interface</a></li>
|
||||
<li><a href="#orgca41eee">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgb070311">2.1.6. Test</a></li>
|
||||
<li><a href="#orga8ce953">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org511dcf7">2.1.2. C Header</a></li>
|
||||
<li><a href="#org0782080">2.1.3. Source</a></li>
|
||||
<li><a href="#org9aee3b2">2.1.4. C interface</a></li>
|
||||
<li><a href="#org7897924">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org4318917">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87d9624">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org7d2535d">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org8c20ef8">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org3ab8e2b">2.2.2. C Header</a></li>
|
||||
<li><a href="#orgf8ba43c">2.2.3. Source</a></li>
|
||||
<li><a href="#org2200411">2.2.4. C interface</a></li>
|
||||
<li><a href="#org1e95396">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org9e4cf63">2.2.6. Test</a></li>
|
||||
<li><a href="#orgfa2000c">2.2.1. Requirements</a></li>
|
||||
<li><a href="#orgf6d5afd">2.2.2. C Header</a></li>
|
||||
<li><a href="#org9f42bf0">2.2.3. Source</a></li>
|
||||
<li><a href="#org4267a08">2.2.4. C interface</a></li>
|
||||
<li><a href="#org266b2ad">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org67a01d9">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org679adac">3. Radial part</a>
|
||||
<li><a href="#org29dfaeb">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1f1165">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org11f527f">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org20b79f3">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org7067b54">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org5ca7d76">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org79ba100">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18fae86">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgaf7b64f">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16f1ec9" class="outline-2">
|
||||
<h2 id="org16f1ec9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org40ceaef" class="outline-2">
|
||||
<h2 id="org40ceaef"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -503,8 +503,8 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceeeeec" class="outline-3">
|
||||
<h3 id="orgceeeeec"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb14cf91" class="outline-3">
|
||||
<h3 id="orgb14cf91"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
||||
@ -533,8 +533,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgede4c0e" class="outline-3">
|
||||
<h3 id="orgede4c0e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org446d3e1" class="outline-3">
|
||||
<h3 id="org446d3e1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -548,8 +548,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb08f0fa" class="outline-3">
|
||||
<h3 id="orgb08f0fa"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgcb06e98" class="outline-3">
|
||||
<h3 id="orgcb06e98"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -572,17 +572,17 @@ called. When
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c59889" class="outline-3">
|
||||
<h3 id="org1c59889"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org301ef5e" class="outline-3">
|
||||
<h3 id="org301ef5e"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c1fc57" class="outline-2">
|
||||
<h2 id="org7c1fc57"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org9af2aba" class="outline-2">
|
||||
<h2 id="org9af2aba"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf7a2003" class="outline-3">
|
||||
<h3 id="orgf7a2003"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org93b4e3a" class="outline-3">
|
||||
<h3 id="org93b4e3a"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -594,7 +594,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org40d3f44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3901d79" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -652,8 +652,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3452a49" class="outline-4">
|
||||
<h4 id="org3452a49"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga8ce953" class="outline-4">
|
||||
<h4 id="orga8ce953"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -666,8 +666,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f29123" class="outline-4">
|
||||
<h4 id="org7f29123"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org511dcf7" class="outline-4">
|
||||
<h4 id="org511dcf7"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
|
||||
@ -682,8 +682,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78e6ffb" class="outline-4">
|
||||
<h4 id="org78e6ffb"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0782080" class="outline-4">
|
||||
<h4 id="org0782080"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -734,15 +734,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org998ae2c" class="outline-4">
|
||||
<h4 id="org998ae2c"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org9aee3b2" class="outline-4">
|
||||
<h4 id="org9aee3b2"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgca41eee" class="outline-4">
|
||||
<h4 id="orgca41eee"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org7897924" class="outline-4">
|
||||
<h4 id="org7897924"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb070311" class="outline-4">
|
||||
<h4 id="orgb070311"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-org4318917" class="outline-4">
|
||||
<h4 id="org4318917"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -793,8 +793,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87d9624" class="outline-3">
|
||||
<h3 id="org87d9624"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7d2535d" class="outline-3">
|
||||
<h3 id="org7d2535d"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -839,7 +839,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgd204381" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org67fbb39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -918,8 +918,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c20ef8" class="outline-4">
|
||||
<h4 id="org8c20ef8"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfa2000c" class="outline-4">
|
||||
<h4 id="orgfa2000c"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -944,8 +944,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ab8e2b" class="outline-4">
|
||||
<h4 id="org3ab8e2b"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orgf6d5afd" class="outline-4">
|
||||
<h4 id="orgf6d5afd"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
||||
@ -963,8 +963,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8ba43c" class="outline-4">
|
||||
<h4 id="orgf8ba43c"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org9f42bf0" class="outline-4">
|
||||
<h4 id="org9f42bf0"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -1099,16 +1099,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2200411" class="outline-4">
|
||||
<h4 id="org2200411"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org4267a08" class="outline-4">
|
||||
<h4 id="org4267a08"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e95396" class="outline-4">
|
||||
<h4 id="org1e95396"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org266b2ad" class="outline-4">
|
||||
<h4 id="org266b2ad"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e4cf63" class="outline-4">
|
||||
<h4 id="org9e4cf63"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-org67a01d9" class="outline-4">
|
||||
<h4 id="org67a01d9"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -1213,12 +1213,12 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org679adac" class="outline-2">
|
||||
<h2 id="org679adac"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org29dfaeb" class="outline-2">
|
||||
<h2 id="org29dfaeb"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgb1f1165" class="outline-3">
|
||||
<h3 id="orgb1f1165"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org7067b54" class="outline-3">
|
||||
<h3 id="org7067b54"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1450,21 +1450,21 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11f527f" class="outline-3">
|
||||
<h3 id="org11f527f"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org5ca7d76" class="outline-3">
|
||||
<h3 id="org5ca7d76"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20b79f3" class="outline-3">
|
||||
<h3 id="org20b79f3"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-org79ba100" class="outline-3">
|
||||
<h3 id="org79ba100"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org18fae86" class="outline-2">
|
||||
<h2 id="org18fae86"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgaf7b64f" class="outline-2">
|
||||
<h2 id="orgaf7b64f"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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>
|
||||
<!-- 2021-04-25 Sun 23:49 -->
|
||||
<!-- 2021-04-28 Wed 10:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4c7a77f">1. Context handling</a>
|
||||
<li><a href="#orga884440">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org18bdad7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd1a792c">1.2. Creation</a></li>
|
||||
<li><a href="#org988ea75">1.3. Locking</a></li>
|
||||
<li><a href="#org53dc43c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org646ddd6">1.5. Destroy</a></li>
|
||||
<li><a href="#org7780890">1.1. Data structure</a></li>
|
||||
<li><a href="#orgcf77533">1.2. Creation</a></li>
|
||||
<li><a href="#orgf4e1752">1.3. Locking</a></li>
|
||||
<li><a href="#orga13c138">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgf133344">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c7a77f" class="outline-2">
|
||||
<h2 id="org4c7a77f"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orga884440" class="outline-2">
|
||||
<h2 id="orga884440"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="org639b6a7"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<pre class="src src-c" id="orga87b923"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18bdad7" class="outline-3">
|
||||
<h3 id="org18bdad7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7780890" class="outline-3">
|
||||
<h3 id="org7780890"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orgd1a792c">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org646ddd6">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org53dc43c">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgcf77533">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgf133344">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orga13c138">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1a792c" class="outline-3">
|
||||
<h3 id="orgd1a792c"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgcf77533" class="outline-3">
|
||||
<h3 id="orgcf77533"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -491,8 +491,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org988ea75" class="outline-3">
|
||||
<h3 id="org988ea75"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgf4e1752" class="outline-3">
|
||||
<h3 id="orgf4e1752"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -537,8 +537,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53dc43c" class="outline-3">
|
||||
<h3 id="org53dc43c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orga13c138" class="outline-3">
|
||||
<h3 id="orga13c138"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -586,8 +586,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org646ddd6" class="outline-3">
|
||||
<h3 id="org646ddd6"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgf133344" class="outline-3">
|
||||
<h3 id="orgf133344"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -641,7 +641,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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>
|
||||
<!-- 2021-04-25 Sun 23:49 -->
|
||||
<!-- 2021-04-28 Wed 10:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,26 +333,26 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org76b01bc">1. Squared distance</a>
|
||||
<li><a href="#orgbc16b74">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org74397e4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgb6e4326">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6d9b7e8">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org921cc73">1.1.2. C header</a></li>
|
||||
<li><a href="#orgd26c46e">1.1.3. Source</a></li>
|
||||
<li><a href="#orgc2a4bcf">1.1.4. Performance</a></li>
|
||||
<li><a href="#org2babbe6">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org599af6b">1.1.2. C header</a></li>
|
||||
<li><a href="#org2181cea">1.1.3. Source</a></li>
|
||||
<li><a href="#org466303b">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8343488">2. Distance</a>
|
||||
<li><a href="#org989d290">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgd49368d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgc984271">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcefcd76">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga0a84c4">2.1.2. C header</a></li>
|
||||
<li><a href="#org4166741">2.1.3. Source</a></li>
|
||||
<li><a href="#org4471fd5">2.1.4. Performance</a></li>
|
||||
<li><a href="#org0773704">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7a44c28">2.1.2. C header</a></li>
|
||||
<li><a href="#org659a66f">2.1.3. Source</a></li>
|
||||
<li><a href="#org8cf5c96">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -361,12 +361,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76b01bc" class="outline-2">
|
||||
<h2 id="org76b01bc"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgbc16b74" class="outline-2">
|
||||
<h2 id="orgbc16b74"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org74397e4" class="outline-3">
|
||||
<h3 id="org74397e4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgb6e4326" class="outline-3">
|
||||
<h3 id="orgb6e4326"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -379,7 +379,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgc075641" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbdc91a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -472,8 +472,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d9b7e8" class="outline-4">
|
||||
<h4 id="org6d9b7e8"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2babbe6" class="outline-4">
|
||||
<h4 id="org2babbe6"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -491,8 +491,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org921cc73" class="outline-4">
|
||||
<h4 id="org921cc73"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org599af6b" class="outline-4">
|
||||
<h4 id="org599af6b"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -512,8 +512,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd26c46e" class="outline-4">
|
||||
<h4 id="orgd26c46e"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2181cea" class="outline-4">
|
||||
<h4 id="org2181cea"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -648,8 +648,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2a4bcf" class="outline-4">
|
||||
<h4 id="orgc2a4bcf"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org466303b" class="outline-4">
|
||||
<h4 id="org466303b"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -659,12 +659,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8343488" class="outline-2">
|
||||
<h2 id="org8343488"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org989d290" class="outline-2">
|
||||
<h2 id="org989d290"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgd49368d" class="outline-3">
|
||||
<h3 id="orgd49368d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgc984271" class="outline-3">
|
||||
<h3 id="orgc984271"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -677,7 +677,7 @@ pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org2c7047a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org24aae5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -770,8 +770,8 @@ pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcefcd76" class="outline-4">
|
||||
<h4 id="orgcefcd76"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0773704" class="outline-4">
|
||||
<h4 id="org0773704"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -789,8 +789,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0a84c4" class="outline-4">
|
||||
<h4 id="orga0a84c4"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7a44c28" class="outline-4">
|
||||
<h4 id="org7a44c28"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -810,8 +810,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4166741" class="outline-4">
|
||||
<h4 id="org4166741"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org659a66f" class="outline-4">
|
||||
<h4 id="org659a66f"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -950,8 +950,8 @@ pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4471fd5" class="outline-4">
|
||||
<h4 id="org4471fd5"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8cf5c96" class="outline-4">
|
||||
<h4 id="org8cf5c96"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -964,7 +964,7 @@ transposed.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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>
|
||||
<!-- 2021-04-25 Sun 23:49 -->
|
||||
<!-- 2021-04-28 Wed 10:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1e649cb">1. Context</a>
|
||||
<li><a href="#org2dc6543">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org5b1f0c1">1.1. Data structure</a></li>
|
||||
<li><a href="#org6eb9e68">1.2. Access functions</a></li>
|
||||
<li><a href="#org8f106f5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org933bca1">1.4. Test</a></li>
|
||||
<li><a href="#orga3291d4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfa7a9a7">1.2. Access functions</a></li>
|
||||
<li><a href="#org2810b8d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org66d50d7">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1313f9">2. Computation</a>
|
||||
<li><a href="#orgdbd614b">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3db28d6">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orga0012e5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb787bba">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaa15136">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9567118">2.1.3. Test</a></li>
|
||||
<li><a href="#org3d32149">2.1.1. Get</a></li>
|
||||
<li><a href="#org8087dae">2.1.2. Compute</a></li>
|
||||
<li><a href="#org36d538a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e649cb" class="outline-2">
|
||||
<h2 id="org1e649cb"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org2dc6543" class="outline-2">
|
||||
<h2 id="org2dc6543"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -407,7 +407,7 @@ The following data stored in the context:
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">~ee<sub>distance</sub>~e</td>
|
||||
<td class="org-left"><code>ee_distance</code></td>
|
||||
<td class="org-left">double[walk<sub>num</sub>][num][num]</td>
|
||||
<td class="org-left">Electron-electron distances</td>
|
||||
</tr>
|
||||
@ -421,8 +421,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b1f0c1" class="outline-3">
|
||||
<h3 id="org5b1f0c1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga3291d4" class="outline-3">
|
||||
<h3 id="orga3291d4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -450,8 +450,8 @@ struct is then initialized and <code>provided == true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eb9e68" class="outline-3">
|
||||
<h3 id="org6eb9e68"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgfa7a9a7" class="outline-3">
|
||||
<h3 id="orgfa7a9a7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to electrons have been set, the
|
||||
@ -465,8 +465,8 @@ following function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f106f5" class="outline-3">
|
||||
<h3 id="org8f106f5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2810b8d" class="outline-3">
|
||||
<h3 id="org2810b8d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -496,8 +496,8 @@ electrons have been set.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org933bca1" class="outline-3">
|
||||
<h3 id="org933bca1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org66d50d7" class="outline-3">
|
||||
<h3 id="org66d50d7"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -542,8 +542,8 @@ rc = qmckl_set_electron_coord (context, coord);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1313f9" class="outline-2">
|
||||
<h2 id="orgd1313f9"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdbd614b" class="outline-2">
|
||||
<h2 id="orgdbd614b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -556,12 +556,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3db28d6" class="outline-3">
|
||||
<h3 id="org3db28d6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orga0012e5" class="outline-3">
|
||||
<h3 id="orga0012e5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb787bba" class="outline-4">
|
||||
<h4 id="orgb787bba"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3d32149" class="outline-4">
|
||||
<h4 id="org3d32149"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -570,10 +570,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa15136" class="outline-4">
|
||||
<h4 id="orgaa15136"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8087dae" class="outline-4">
|
||||
<h4 id="org8087dae"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org53d1927" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee84f4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -670,8 +670,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9567118" class="outline-4">
|
||||
<h4 id="org9567118"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org36d538a" class="outline-4">
|
||||
<h4 id="org36d538a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -694,7 +694,7 @@ rc = qmckl_get_electron_ee_distance(context, distance);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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>
|
||||
<!-- 2021-04-25 Sun 23:49 -->
|
||||
<!-- 2021-04-28 Wed 10:09 -->
|
||||
<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>
|
||||
@ -311,18 +311,18 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org15aa424"></a></li>
|
||||
<li><a href="#org1ac8004">1. Decoding errors</a></li>
|
||||
<li><a href="#org1a3ba94">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd82fff4">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org18c5336">4. Failing</a></li>
|
||||
<li><a href="#orgab1fe61"></a></li>
|
||||
<li><a href="#org4e585b8">1. Decoding errors</a></li>
|
||||
<li><a href="#org5e67c6b">2. Data structure in context</a></li>
|
||||
<li><a href="#orge0955ee">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org96a1ec0">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15aa424" class="outline-2">
|
||||
<h2 id="org15aa424"></h2>
|
||||
<div class="outline-text-2" id="text-org15aa424">
|
||||
<div id="outline-container-orgab1fe61" class="outline-2">
|
||||
<h2 id="orgab1fe61"></h2>
|
||||
<div class="outline-text-2" id="text-orgab1fe61">
|
||||
<p>
|
||||
The library should never make the calling programs abort, nor
|
||||
perform any input/output operations. This decision has to be taken
|
||||
@ -333,7 +333,7 @@ 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="org156ae9f"><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="org8f4eb4d"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int32_t</span> <span style="color: #228b22;">qmckl_exit_code</span>;
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
@ -350,7 +350,7 @@ error code is returned to the program.
|
||||
Here is the complete list of exit codes.
|
||||
</p>
|
||||
|
||||
<table id="org0fd2dd3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org536b0ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -480,8 +480,8 @@ string is assumed to be large enough to contain the error message
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ac8004" class="outline-2">
|
||||
<h2 id="org1ac8004"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org4e585b8" class="outline-2">
|
||||
<h2 id="org4e585b8"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -575,8 +575,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a3ba94" class="outline-2">
|
||||
<h2 id="org1a3ba94"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org5e67c6b" class="outline-2">
|
||||
<h2 id="org5e67c6b"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
@ -599,8 +599,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd82fff4" class="outline-2">
|
||||
<h2 id="orgd82fff4"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orge0955ee" class="outline-2">
|
||||
<h2 id="orge0955ee"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -646,8 +646,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18c5336" class="outline-2">
|
||||
<h2 id="org18c5336"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-org96a1ec0" class="outline-2">
|
||||
<h2 id="org96a1ec0"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -710,7 +710,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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>
|
||||
<!-- 2021-04-25 Sun 23:49 -->
|
||||
<!-- 2021-04-28 Wed 10:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org571dd5a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org18e589c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org60b1a67">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org63e2dde">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org17b9a5e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgd48bfcb">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org571dd5a" class="outline-2">
|
||||
<h2 id="org571dd5a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org63e2dde" class="outline-2">
|
||||
<h2 id="org63e2dde"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e589c" class="outline-2">
|
||||
<h2 id="org18e589c"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org17b9a5e" class="outline-2">
|
||||
<h2 id="org17b9a5e"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60b1a67" class="outline-2">
|
||||
<h2 id="org60b1a67"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgd48bfcb" class="outline-2">
|
||||
<h2 id="orgd48bfcb"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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>
|
||||
<!-- 2021-04-25 Sun 23:49 -->
|
||||
<!-- 2021-04-28 Wed 10:09 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org727153e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org2b558a5">2. Precision</a></li>
|
||||
<li><a href="#orgdba3f7d">3. Range</a></li>
|
||||
<li><a href="#orgf2b06eb">4. Helper functions</a></li>
|
||||
<li><a href="#org79c80d9">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga792a34">2. Precision</a></li>
|
||||
<li><a href="#orgd543bed">3. Range</a></li>
|
||||
<li><a href="#orgf7d4b54">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org727153e" class="outline-2">
|
||||
<h2 id="org727153e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org79c80d9" class="outline-2">
|
||||
<h2 id="org79c80d9"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="orgc8da8bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc944183" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b558a5" class="outline-2">
|
||||
<h2 id="org2b558a5"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orga792a34" class="outline-2">
|
||||
<h2 id="orga792a34"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdba3f7d" class="outline-2">
|
||||
<h2 id="orgdba3f7d"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgd543bed" class="outline-2">
|
||||
<h2 id="orgd543bed"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf2b06eb" class="outline-2">
|
||||
<h2 id="orgf2b06eb"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf7d4b54" class="outline-2">
|
||||
<h2 id="orgf7d4b54"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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>
|
||||
<!-- 2021-04-25 Sun 23:49 -->
|
||||
<!-- 2021-04-28 Wed 10:09 -->
|
||||
<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: 2021-04-25 Sun 23:49</p>
|
||||
<p class="date">Created: 2021-04-28 Wed 10:09</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