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<title>QMCkl source code documentation</title>
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<title>QMCkl source code documentation</title>
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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="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-04-29 Thu 23:35</p>
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<p class="date">Created: 2021-04-29 Thu 23:56</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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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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<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>
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<div id="postamble" class="status">
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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="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-04-29 Thu 23:35</p>
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<p class="date">Created: 2021-04-29 Thu 23:56</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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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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<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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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#org7ddad6e">1. Using QMCkl</a></li>
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<li><a href="#orgbf72ea2">1. Using QMCkl</a></li>
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<li><a href="#org0e16062">2. Developing in QMCkl</a>
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<li><a href="#org0a930ef">2. Developing in QMCkl</a>
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<ul>
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<ul>
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<li><a href="#orgdbef3bb">2.1. Literate programming</a></li>
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<li><a href="#orge429e4d">2.1. Literate programming</a></li>
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<li><a href="#orgbed2331">2.2. Source code editing</a></li>
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<li><a href="#orgb180f6c">2.2. Source code editing</a></li>
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<li><a href="#org848dcf7">2.3. Choice of the programming language</a></li>
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<li><a href="#orgeb7075d">2.3. Choice of the programming language</a></li>
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<li><a href="#orga18b070">2.4. Coding rules</a></li>
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<li><a href="#org8b7e437">2.4. Coding rules</a></li>
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<li><a href="#orga13b6f5">2.5. Design of the library</a></li>
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<li><a href="#org5af8409">2.5. Design of the library</a></li>
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<li><a href="#orgd9522b3">2.6. Naming conventions</a></li>
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<li><a href="#org5a6c5a5">2.6. Naming conventions</a></li>
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<li><a href="#orgfe4365e">2.7. Application programming interface</a></li>
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<li><a href="#org9a9051f">2.7. Application programming interface</a></li>
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<li><a href="#org193f219">2.8. Global state</a></li>
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<li><a href="#org8d95332">2.8. Global state</a></li>
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<li><a href="#org1729471">2.9. Headers</a></li>
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<li><a href="#orgd5aacf4">2.9. Headers</a></li>
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<li><a href="#org2c11d13">2.10. Low-level functions</a></li>
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<li><a href="#org3cf6d22">2.10. Low-level functions</a></li>
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<li><a href="#org4ca06fd">2.11. High-level functions</a></li>
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<li><a href="#orge0736d6">2.11. High-level functions</a></li>
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<li><a href="#org4513890">2.12. Numerical precision</a></li>
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<li><a href="#org7c22cc9">2.12. Numerical precision</a></li>
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<li><a href="#orgdce67bc">2.13. Algorithms</a></li>
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<li><a href="#orgf136634">2.13. Algorithms</a></li>
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</ul>
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</ul>
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</li>
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</li>
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</ul>
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</ul>
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</div>
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</div>
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<div id="outline-container-org7ddad6e" class="outline-2">
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<div id="outline-container-orgbf72ea2" class="outline-2">
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<h2 id="org7ddad6e"><span class="section-number-2">1</span> Using QMCkl</h2>
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<h2 id="orgbf72ea2"><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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<div class="outline-text-2" id="text-1">
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<p>
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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The <code>qmckl.h</code> header file installed in the <code>${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-org0e16062" class="outline-2">
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<div id="outline-container-org0a930ef" class="outline-2">
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<h2 id="org0e16062"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<h2 id="org0a930ef"><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 class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-orgdbef3bb" class="outline-3">
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<div id="outline-container-orge429e4d" class="outline-3">
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<h3 id="orgdbef3bb"><span class="section-number-3">2.1</span> Literate programming</h3>
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<h3 id="orge429e4d"><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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<div class="outline-text-3" id="text-2-1">
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<p>
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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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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-orgbed2331" class="outline-3">
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<div id="outline-container-orgb180f6c" class="outline-3">
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<h3 id="orgbed2331"><span class="section-number-3">2.2</span> Source code editing</h3>
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<h3 id="orgb180f6c"><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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<div class="outline-text-3" id="text-2-2">
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<p>
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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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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-org848dcf7" class="outline-3">
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<div id="outline-container-orgeb7075d" class="outline-3">
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<h3 id="org848dcf7"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<h3 id="orgeb7075d"><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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<div class="outline-text-3" id="text-2-3">
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<p>
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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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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-orga18b070" class="outline-3">
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<div id="outline-container-org8b7e437" class="outline-3">
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<h3 id="orga18b070"><span class="section-number-3">2.4</span> Coding rules</h3>
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<h3 id="org8b7e437"><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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<div class="outline-text-3" id="text-2-4">
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<p>
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<p>
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The authors should follow the recommendations of the C99
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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-orga13b6f5" class="outline-3">
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<h3 id="orga13b6f5"><span class="section-number-3">2.5</span> Design of the library</h3>
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<h3 id="org5af8409"><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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<div class="outline-text-3" id="text-2-5">
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<p>
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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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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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<h3 id="orgd9522b3"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<h3 id="org5a6c5a5"><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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<div class="outline-text-3" id="text-2-6">
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<p>
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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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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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</div>
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<h3 id="orgfe4365e"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<h3 id="org9a9051f"><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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<div class="outline-text-3" id="text-2-7">
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<p>
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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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In the C language, the number of bits used by the integer types can change
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</div>
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<div id="outline-container-org193f219" class="outline-3">
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<div id="outline-container-org8d95332" class="outline-3">
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<h3 id="org193f219"><span class="section-number-3">2.8</span> Global state</h3>
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<h3 id="org8d95332"><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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<div class="outline-text-3" id="text-2-8">
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<p>
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<p>
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Global variables should be avoided in the library, because it is
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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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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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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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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="org6eb0239">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org058e79d">=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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state of the library, and is used as the first argument of many
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QMCkl functions.
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QMCkl functions.
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</p>
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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 id="outline-container-org1729471" class="outline-3">
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<h3 id="org1729471"><span class="section-number-3">2.9</span> Headers</h3>
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<h3 id="orgd5aacf4"><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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<div class="outline-text-3" id="text-2-9">
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<p>
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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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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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<h3 id="org2c11d13"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<h3 id="org3cf6d22"><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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<div class="outline-text-3" id="text-2-10">
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<p>
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<p>
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Low-level functions are very simple functions which are leaves of
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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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<p>
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These functions are <i>pure</i>, and unaware of the QMCkl
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These functions are <i>pure</i>, and unaware of the QMCkl
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<a href="#org6eb0239"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org058e79d"><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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if they need temporary memory it should be provided in input.
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</p>
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<h3 id="org4ca06fd"><span class="section-number-3">2.11</span> High-level functions</h3>
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<h3 id="orge0736d6"><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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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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<p>
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The high-level functions should be pure, unless the introduction
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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
|
of non-purity is justified. All the side effects should be made in
|
||||||
the <a href="#org6eb0239"><code>context</code></a> variable.
|
the <a href="#org058e79d"><code>context</code></a> variable.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4513890" class="outline-3">
|
<div id="outline-container-org7c22cc9" class="outline-3">
|
||||||
<h3 id="org4513890"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
<h3 id="org7c22cc9"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||||
<div class="outline-text-3" id="text-2-12">
|
<div class="outline-text-3" id="text-2-12">
|
||||||
<p>
|
<p>
|
||||||
The number of bits of precision required for a function should be
|
The number of bits of precision required for a function should be
|
||||||
given as an input of low-level computational functions. This input
|
given as an input of low-level computational functions. This input
|
||||||
will be used to define the values of the different thresholds that
|
will be used to define the values of the different thresholds that
|
||||||
might be used to avoid computing unnecessary noise. High-level
|
might be used to avoid computing unnecessary noise. High-level
|
||||||
functions will use the precision specified in the <a href="#org6eb0239"><code>context</code></a>
|
functions will use the precision specified in the <a href="#org058e79d"><code>context</code></a>
|
||||||
variable.
|
variable.
|
||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgdce67bc" class="outline-3">
|
<div id="outline-container-orgf136634" class="outline-3">
|
||||||
<h3 id="orgdce67bc"><span class="section-number-3">2.13</span> Algorithms</h3>
|
<h3 id="orgf136634"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||||
<div class="outline-text-3" id="text-2-13">
|
<div class="outline-text-3" id="text-2-13">
|
||||||
<p>
|
<p>
|
||||||
Reducing the scaling of an algorithm usually implies also reducing
|
Reducing the scaling of an algorithm usually implies also reducing
|
||||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:56</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
158
qmckl_ao.html
158
qmckl_ao.html
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:56 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Atomic Orbitals</title>
|
<title>Atomic Orbitals</title>
|
||||||
@ -333,52 +333,52 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8f83375">1. Context</a>
|
<li><a href="#org7aba76e">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgcdb939d">1.1. Data structure</a></li>
|
<li><a href="#orgc8ac1ab">1.1. Data structure</a></li>
|
||||||
<li><a href="#org6b3c534">1.2. Access functions</a></li>
|
<li><a href="#org3533f2a">1.2. Access functions</a></li>
|
||||||
<li><a href="#org8884017">1.3. Initialization functions</a></li>
|
<li><a href="#orgdf31bba">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org04c4fff">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
<li><a href="#org35d278d">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org1755cb1">2. Polynomial part</a>
|
<li><a href="#org27990af">2. Polynomial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org90d556f">2.1. Powers of \(x-X_i\)</a>
|
<li><a href="#org5d0d848">2.1. Powers of \(x-X_i\)</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orga5fc49b">2.1.1. Requirements</a></li>
|
<li><a href="#org6de94fb">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgd388b30">2.1.2. C Header</a></li>
|
<li><a href="#org5b02d59">2.1.2. C Header</a></li>
|
||||||
<li><a href="#org51abeab">2.1.3. Source</a></li>
|
<li><a href="#org5fe4981">2.1.3. Source</a></li>
|
||||||
<li><a href="#org631e944">2.1.4. C interface</a></li>
|
<li><a href="#org1137f69">2.1.4. C interface</a></li>
|
||||||
<li><a href="#org32d9aa6">2.1.5. Fortran interface</a></li>
|
<li><a href="#orgfd371f6">2.1.5. Fortran interface</a></li>
|
||||||
<li><a href="#orgddc286a">2.1.6. Test</a></li>
|
<li><a href="#org6cb24b8">2.1.6. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org3df879d">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
<li><a href="#org4ad5b46">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org56b18b5">2.2.1. Requirements</a></li>
|
<li><a href="#org64aaa6a">2.2.1. Requirements</a></li>
|
||||||
<li><a href="#orgbadfde3">2.2.2. C Header</a></li>
|
<li><a href="#orgf5cd9a8">2.2.2. C Header</a></li>
|
||||||
<li><a href="#org7165502">2.2.3. Source</a></li>
|
<li><a href="#orgd725656">2.2.3. Source</a></li>
|
||||||
<li><a href="#orga8f81e6">2.2.4. C interface</a></li>
|
<li><a href="#orgbf36f63">2.2.4. C interface</a></li>
|
||||||
<li><a href="#org4683a4b">2.2.5. Fortran interface</a></li>
|
<li><a href="#org18e2e3f">2.2.5. Fortran interface</a></li>
|
||||||
<li><a href="#org2a58f08">2.2.6. Test</a></li>
|
<li><a href="#org3960946">2.2.6. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org2f9da7f">3. Radial part</a>
|
<li><a href="#org91133fb">3. Radial part</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org62bb5b3">3.1. Gaussian basis functions</a></li>
|
<li><a href="#orgf83e98b">3.1. Gaussian basis functions</a></li>
|
||||||
<li><a href="#orga2001bf">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
<li><a href="#orga60f15c">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||||
<li><a href="#org5531401">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
<li><a href="#org2492e8b">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#org9155840">4. Combining radial and polynomial parts</a></li>
|
<li><a href="#orgfa58d9c">4. Combining radial and polynomial parts</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8f83375" class="outline-2">
|
<div id="outline-container-org7aba76e" class="outline-2">
|
||||||
<h2 id="org8f83375"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org7aba76e"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
@ -503,8 +503,8 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
|||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgcdb939d" class="outline-3">
|
<div id="outline-container-orgc8ac1ab" class="outline-3">
|
||||||
<h3 id="orgcdb939d"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="orgc8ac1ab"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org6b3c534" class="outline-3">
|
<div id="outline-container-org3533f2a" class="outline-3">
|
||||||
<h3 id="org6b3c534"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org3533f2a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data for the AOs have been provided, the following
|
When all the data for the AOs have been provided, the following
|
||||||
@ -548,8 +548,8 @@ function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8884017" class="outline-3">
|
<div id="outline-container-orgdf31bba" class="outline-3">
|
||||||
<h3 id="org8884017"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="orgdf31bba"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
@ -572,17 +572,17 @@ called. When
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org04c4fff" class="outline-3">
|
<div id="outline-container-org35d278d" class="outline-3">
|
||||||
<h3 id="org04c4fff"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
<h3 id="org35d278d"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org1755cb1" class="outline-2">
|
<div id="outline-container-org27990af" class="outline-2">
|
||||||
<h2 id="org1755cb1"><span class="section-number-2">2</span> Polynomial part</h2>
|
<h2 id="org27990af"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org90d556f" class="outline-3">
|
<div id="outline-container-org5d0d848" class="outline-3">
|
||||||
<h3 id="org90d556f"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
<h3 id="org5d0d848"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||||
@ -594,7 +594,7 @@ the \(n\) points:
|
|||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgc3d3363" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org795cf69" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -652,8 +652,8 @@ the \(n\) points:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga5fc49b" class="outline-4">
|
<div id="outline-container-org6de94fb" class="outline-4">
|
||||||
<h4 id="orga5fc49b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org6de94fb"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||||
@ -666,8 +666,8 @@ the \(n\) points:
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd388b30" class="outline-4">
|
<div id="outline-container-org5b02d59" class="outline-4">
|
||||||
<h4 id="orgd388b30"><span class="section-number-4">2.1.2</span> C Header</h4>
|
<h4 id="org5b02d59"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51abeab" class="outline-4">
|
<div id="outline-container-org5fe4981" class="outline-4">
|
||||||
<h4 id="org51abeab"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="org5fe4981"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org631e944" class="outline-4">
|
<div id="outline-container-org1137f69" class="outline-4">
|
||||||
<h4 id="org631e944"><span class="section-number-4">2.1.4</span> C interface</h4>
|
<h4 id="org1137f69"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org32d9aa6" class="outline-4">
|
<div id="outline-container-orgfd371f6" class="outline-4">
|
||||||
<h4 id="org32d9aa6"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
<h4 id="orgfd371f6"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgddc286a" class="outline-4">
|
<div id="outline-container-org6cb24b8" class="outline-4">
|
||||||
<h4 id="orgddc286a"><span class="section-number-4">2.1.6</span> Test</h4>
|
<h4 id="org6cb24b8"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-6">
|
<div class="outline-text-4" id="text-2-1-6">
|
||||||
<div class="org-src-container">
|
<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)
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org3df879d" class="outline-3">
|
<div id="outline-container-org4ad5b46" class="outline-3">
|
||||||
<h3 id="org3df879d"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
<h3 id="org4ad5b46"><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">
|
<div class="outline-text-3" id="text-2-2">
|
||||||
<p>
|
<p>
|
||||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
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>.
|
angular momentum up to <code>lmax</code>.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="orgf79f783" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgafebda5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -918,8 +918,8 @@ angular momentum up to <code>lmax</code>.
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org56b18b5" class="outline-4">
|
<div id="outline-container-org64aaa6a" class="outline-4">
|
||||||
<h4 id="org56b18b5"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
<h4 id="org64aaa6a"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-1">
|
<div class="outline-text-4" id="text-2-2-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbadfde3" class="outline-4">
|
<div id="outline-container-orgf5cd9a8" class="outline-4">
|
||||||
<h4 id="orgbadfde3"><span class="section-number-4">2.2.2</span> C Header</h4>
|
<h4 id="orgf5cd9a8"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-2">
|
<div class="outline-text-4" id="text-2-2-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7165502" class="outline-4">
|
<div id="outline-container-orgd725656" class="outline-4">
|
||||||
<h4 id="org7165502"><span class="section-number-4">2.2.3</span> Source</h4>
|
<h4 id="orgd725656"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-3">
|
<div class="outline-text-4" id="text-2-2-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga8f81e6" class="outline-4">
|
<div id="outline-container-orgbf36f63" class="outline-4">
|
||||||
<h4 id="orga8f81e6"><span class="section-number-4">2.2.4</span> C interface</h4>
|
<h4 id="orgbf36f63"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org4683a4b" class="outline-4">
|
<div id="outline-container-org18e2e3f" class="outline-4">
|
||||||
<h4 id="org4683a4b"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
<h4 id="org18e2e3f"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a58f08" class="outline-4">
|
<div id="outline-container-org3960946" class="outline-4">
|
||||||
<h4 id="org2a58f08"><span class="section-number-4">2.2.6</span> Test</h4>
|
<h4 id="org3960946"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-2-6">
|
<div class="outline-text-4" id="text-2-2-6">
|
||||||
<div class="org-src-container">
|
<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)
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2f9da7f" class="outline-2">
|
<div id="outline-container-org91133fb" class="outline-2">
|
||||||
<h2 id="org2f9da7f"><span class="section-number-2">3</span> Radial part</h2>
|
<h2 id="org91133fb"><span class="section-number-2">3</span> Radial part</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org62bb5b3" class="outline-3">
|
<div id="outline-container-orgf83e98b" class="outline-3">
|
||||||
<h3 id="org62bb5b3"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
<h3 id="orgf83e98b"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||||
<div class="outline-text-3" id="text-3-1">
|
<div class="outline-text-3" id="text-3-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||||
@ -1450,21 +1450,21 @@ Requirements
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orga2001bf" class="outline-3">
|
<div id="outline-container-orga60f15c" class="outline-3">
|
||||||
<h3 id="orga2001bf"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
<h3 id="orga60f15c"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5531401" class="outline-3">
|
<div id="outline-container-org2492e8b" class="outline-3">
|
||||||
<h3 id="org5531401"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
<h3 id="org2492e8b"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org9155840" class="outline-2">
|
<div id="outline-container-orgfa58d9c" class="outline-2">
|
||||||
<h2 id="org9155840"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
<h2 id="orgfa58d9c"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:56</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:56 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Context</title>
|
<title>Context</title>
|
||||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgebb69bf">1. Context handling</a>
|
<li><a href="#orgd0b0db7">1. Context handling</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbf8813f">1.1. Data structure</a></li>
|
<li><a href="#org6d57b64">1.1. Data structure</a></li>
|
||||||
<li><a href="#orgd4a87a1">1.2. Creation</a></li>
|
<li><a href="#orgc9f02c1">1.2. Creation</a></li>
|
||||||
<li><a href="#org7b682ad">1.3. Locking</a></li>
|
<li><a href="#org258098a">1.3. Locking</a></li>
|
||||||
<li><a href="#orgc903b69">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
<li><a href="#org50bf073">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||||
<li><a href="#orgd9818cd">1.5. Destroy</a></li>
|
<li><a href="#orgf8128fa">1.5. Destroy</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgebb69bf" class="outline-2">
|
<div id="outline-container-orgd0b0db7" class="outline-2">
|
||||||
<h2 id="orgebb69bf"><span class="section-number-2">1</span> Context handling</h2>
|
<h2 id="orgd0b0db7"><span class="section-number-2">1</span> Context handling</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The context variable is a handle for the state of the library,
|
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>
|
</p>
|
||||||
|
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c" id="org2792025"><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="orgce8700c"><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
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||||
</pre>
|
</pre>
|
||||||
</div>
|
</div>
|
||||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbf8813f" class="outline-3">
|
<div id="outline-container-org6d57b64" class="outline-3">
|
||||||
<h3 id="orgbf8813f"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org6d57b64"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
The context keeps a ``date'' that allows to check which data needs
|
The context keeps a ``date'' that allows to check which data needs
|
||||||
@ -367,7 +367,7 @@ coordinates are updated.
|
|||||||
|
|
||||||
<p>
|
<p>
|
||||||
When a new element is added to the context, the functions
|
When a new element is added to the context, the functions
|
||||||
<a href="#orgd4a87a1">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgd9818cd">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgc903b69">qmckl<sub>context</sub><sub>copy</sub></a>
|
<a href="#orgc9f02c1">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgf8128fa">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org50bf073">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||||
should be updated inorder to make deep copies.
|
should be updated inorder to make deep copies.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgd4a87a1" class="outline-3">
|
<div id="outline-container-orgc9f02c1" class="outline-3">
|
||||||
<h3 id="orgd4a87a1"><span class="section-number-3">1.2</span> Creation</h3>
|
<h3 id="orgc9f02c1"><span class="section-number-3">1.2</span> Creation</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org7b682ad" class="outline-3">
|
<div id="outline-container-org258098a" class="outline-3">
|
||||||
<h3 id="org7b682ad"><span class="section-number-3">1.3</span> Locking</h3>
|
<h3 id="org258098a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
For thread safety, the context may be locked/unlocked. The lock is
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc903b69" class="outline-3">
|
<div id="outline-container-org50bf073" class="outline-3">
|
||||||
<h3 id="orgc903b69"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
<h3 id="org50bf073"><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">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
<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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd9818cd" class="outline-3">
|
<div id="outline-container-orgf8128fa" class="outline-3">
|
||||||
<h3 id="orgd9818cd"><span class="section-number-3">1.5</span> Destroy</h3>
|
<h3 id="orgf8128fa"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||||
<div class="outline-text-3" id="text-1-5">
|
<div class="outline-text-3" id="text-1-5">
|
||||||
<p>
|
<p>
|
||||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:56</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:56 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Inter-particle distances</title>
|
<title>Inter-particle distances</title>
|
||||||
@ -333,26 +333,26 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org225d2a7">1. Squared distance</a>
|
<li><a href="#orgdcbfc28">1. Squared distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org472e28f">1.1. <code>qmckl_distance_sq</code></a>
|
<li><a href="#org15c0b57">1.1. <code>qmckl_distance_sq</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgb6240a2">1.1.1. Requirements</a></li>
|
<li><a href="#org94d717a">1.1.1. Requirements</a></li>
|
||||||
<li><a href="#org8eb3934">1.1.2. C header</a></li>
|
<li><a href="#org64ec82e">1.1.2. C header</a></li>
|
||||||
<li><a href="#org80e58c7">1.1.3. Source</a></li>
|
<li><a href="#org6895abf">1.1.3. Source</a></li>
|
||||||
<li><a href="#org39be715">1.1.4. Performance</a></li>
|
<li><a href="#orgb73a9e3">1.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgbae5609">2. Distance</a>
|
<li><a href="#orgbd7c698">2. Distance</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgd586f67">2.1. <code>qmckl_distance</code></a>
|
<li><a href="#orgac744d8">2.1. <code>qmckl_distance</code></a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#orgbacc81a">2.1.1. Requirements</a></li>
|
<li><a href="#org341267a">2.1.1. Requirements</a></li>
|
||||||
<li><a href="#orgb125ef9">2.1.2. C header</a></li>
|
<li><a href="#orgf5498db">2.1.2. C header</a></li>
|
||||||
<li><a href="#orgf4d1c5f">2.1.3. Source</a></li>
|
<li><a href="#org641a972">2.1.3. Source</a></li>
|
||||||
<li><a href="#orgedf02a9">2.1.4. Performance</a></li>
|
<li><a href="#orge042a98">2.1.4. Performance</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -361,12 +361,12 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org225d2a7" class="outline-2">
|
<div id="outline-container-orgdcbfc28" class="outline-2">
|
||||||
<h2 id="org225d2a7"><span class="section-number-2">1</span> Squared distance</h2>
|
<h2 id="orgdcbfc28"><span class="section-number-2">1</span> Squared distance</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org472e28f" class="outline-3">
|
<div id="outline-container-org15c0b57" class="outline-3">
|
||||||
<h3 id="org472e28f"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
<h3 id="org15c0b57"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
<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>
|
</p>
|
||||||
|
|
||||||
<table id="orgb42c38b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="org1273c43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -472,8 +472,8 @@ between all pairs of points in two sets, one point within each set:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb6240a2" class="outline-4">
|
<div id="outline-container-org94d717a" class="outline-4">
|
||||||
<h4 id="orgb6240a2"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
<h4 id="org94d717a"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-1">
|
<div class="outline-text-4" id="text-1-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8eb3934" class="outline-4">
|
<div id="outline-container-org64ec82e" class="outline-4">
|
||||||
<h4 id="org8eb3934"><span class="section-number-4">1.1.2</span> C header</h4>
|
<h4 id="org64ec82e"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-2">
|
<div class="outline-text-4" id="text-1-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org80e58c7" class="outline-4">
|
<div id="outline-container-org6895abf" class="outline-4">
|
||||||
<h4 id="org80e58c7"><span class="section-number-4">1.1.3</span> Source</h4>
|
<h4 id="org6895abf"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-3">
|
<div class="outline-text-4" id="text-1-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org39be715" class="outline-4">
|
<div id="outline-container-orgb73a9e3" class="outline-4">
|
||||||
<h4 id="org39be715"><span class="section-number-4">1.1.4</span> Performance</h4>
|
<h4 id="orgb73a9e3"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-1-1-4">
|
<div class="outline-text-4" id="text-1-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||||
@ -659,12 +659,12 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgbae5609" class="outline-2">
|
<div id="outline-container-orgbd7c698" class="outline-2">
|
||||||
<h2 id="orgbae5609"><span class="section-number-2">2</span> Distance</h2>
|
<h2 id="orgbd7c698"><span class="section-number-2">2</span> Distance</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orgd586f67" class="outline-3">
|
<div id="outline-container-orgac744d8" class="outline-3">
|
||||||
<h3 id="orgd586f67"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
<h3 id="orgac744d8"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
<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>
|
</p>
|
||||||
|
|
||||||
<table id="orgc6c8051" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgc5fbcd5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -770,8 +770,8 @@ pairs of points in two sets, one point within each set:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgbacc81a" class="outline-4">
|
<div id="outline-container-org341267a" class="outline-4">
|
||||||
<h4 id="orgbacc81a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
<h4 id="org341267a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<ul class="org-ul">
|
<ul class="org-ul">
|
||||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgb125ef9" class="outline-4">
|
<div id="outline-container-orgf5498db" class="outline-4">
|
||||||
<h4 id="orgb125ef9"><span class="section-number-4">2.1.2</span> C header</h4>
|
<h4 id="orgf5498db"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<div class="org-src-container">
|
<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> (
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgf4d1c5f" class="outline-4">
|
<div id="outline-container-org641a972" class="outline-4">
|
||||||
<h4 id="orgf4d1c5f"><span class="section-number-4">2.1.3</span> Source</h4>
|
<h4 id="org641a972"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<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>
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgedf02a9" class="outline-4">
|
<div id="outline-container-orge042a98" class="outline-4">
|
||||||
<h4 id="orgedf02a9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
<h4 id="orge042a98"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-4">
|
<div class="outline-text-4" id="text-2-1-4">
|
||||||
<p>
|
<p>
|
||||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||||
@ -964,7 +964,7 @@ transposed.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:56</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:56 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Electrons</title>
|
<title>Electrons</title>
|
||||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org42a94f5">1. Context</a>
|
<li><a href="#org5495a8f">1. Context</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org2153901">1.1. Data structure</a></li>
|
<li><a href="#org033a875">1.1. Data structure</a></li>
|
||||||
<li><a href="#org2fd1229">1.2. Access functions</a></li>
|
<li><a href="#org9e107f2">1.2. Access functions</a></li>
|
||||||
<li><a href="#org389ce58">1.3. Initialization functions</a></li>
|
<li><a href="#org0c77aa7">1.3. Initialization functions</a></li>
|
||||||
<li><a href="#org51daf99">1.4. Test</a></li>
|
<li><a href="#org5698326">1.4. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
<li><a href="#orgc7ee579">2. Computation</a>
|
<li><a href="#org0937275">2. Computation</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org11326d5">2.1. Electron-electron distances</a>
|
<li><a href="#orgeee37b2">2.1. Electron-electron distances</a>
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org081797b">2.1.1. Get</a></li>
|
<li><a href="#orgb47d168">2.1.1. Get</a></li>
|
||||||
<li><a href="#org7bb6bf5">2.1.2. Compute</a></li>
|
<li><a href="#org5de6a5a">2.1.2. Compute</a></li>
|
||||||
<li><a href="#orgc9a372e">2.1.3. Test</a></li>
|
<li><a href="#org905daae">2.1.3. Test</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</li>
|
</li>
|
||||||
</ul>
|
</ul>
|
||||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org42a94f5" class="outline-2">
|
<div id="outline-container-org5495a8f" class="outline-2">
|
||||||
<h2 id="org42a94f5"><span class="section-number-2">1</span> Context</h2>
|
<h2 id="org5495a8f"><span class="section-number-2">1</span> Context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
@ -421,8 +421,8 @@ The following data stored in the context:
|
|||||||
</table>
|
</table>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2153901" class="outline-3">
|
<div id="outline-container-org033a875" class="outline-3">
|
||||||
<h3 id="org2153901"><span class="section-number-3">1.1</span> Data structure</h3>
|
<h3 id="org033a875"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||||
<div class="outline-text-3" id="text-1-1">
|
<div class="outline-text-3" id="text-1-1">
|
||||||
<div class="org-src-container">
|
<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> {
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2fd1229" class="outline-3">
|
<div id="outline-container-org9e107f2" class="outline-3">
|
||||||
<h3 id="org2fd1229"><span class="section-number-3">1.2</span> Access functions</h3>
|
<h3 id="org9e107f2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-2">
|
<div class="outline-text-3" id="text-1-2">
|
||||||
<p>
|
<p>
|
||||||
When all the data relative to electrons have been set, the
|
When all the data relative to electrons have been set, the
|
||||||
@ -465,8 +465,8 @@ following function returns <code>true</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org389ce58" class="outline-3">
|
<div id="outline-container-org0c77aa7" class="outline-3">
|
||||||
<h3 id="org389ce58"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
<h3 id="org0c77aa7"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||||
<div class="outline-text-3" id="text-1-3">
|
<div class="outline-text-3" id="text-1-3">
|
||||||
<p>
|
<p>
|
||||||
To set the data relative to the electrons in the context, the
|
To set the data relative to the electrons in the context, the
|
||||||
@ -496,8 +496,8 @@ electrons have been set.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org51daf99" class="outline-3">
|
<div id="outline-container-org5698326" class="outline-3">
|
||||||
<h3 id="org51daf99"><span class="section-number-3">1.4</span> Test</h3>
|
<h3 id="org5698326"><span class="section-number-3">1.4</span> Test</h3>
|
||||||
<div class="outline-text-3" id="text-1-4">
|
<div class="outline-text-3" id="text-1-4">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc7ee579" class="outline-2">
|
<div id="outline-container-org0937275" class="outline-2">
|
||||||
<h2 id="orgc7ee579"><span class="section-number-2">2</span> Computation</h2>
|
<h2 id="org0937275"><span class="section-number-2">2</span> Computation</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
@ -556,12 +556,12 @@ current date is stored.
|
|||||||
</p>
|
</p>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org11326d5" class="outline-3">
|
<div id="outline-container-orgeee37b2" class="outline-3">
|
||||||
<h3 id="org11326d5"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
<h3 id="orgeee37b2"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||||
<div class="outline-text-3" id="text-2-1">
|
<div class="outline-text-3" id="text-2-1">
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-org081797b" class="outline-4">
|
<div id="outline-container-orgb47d168" class="outline-4">
|
||||||
<h4 id="org081797b"><span class="section-number-4">2.1.1</span> Get</h4>
|
<h4 id="orgb47d168"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-1">
|
<div class="outline-text-4" id="text-2-1-1">
|
||||||
<div class="org-src-container">
|
<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>);
|
<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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org7bb6bf5" class="outline-4">
|
<div id="outline-container-org5de6a5a" class="outline-4">
|
||||||
<h4 id="org7bb6bf5"><span class="section-number-4">2.1.2</span> Compute</h4>
|
<h4 id="org5de6a5a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-2">
|
<div class="outline-text-4" id="text-2-1-2">
|
||||||
<table id="org25b4acb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgb3a11fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -670,8 +670,8 @@ current date is stored.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orgc9a372e" class="outline-4">
|
<div id="outline-container-org905daae" class="outline-4">
|
||||||
<h4 id="orgc9a372e"><span class="section-number-4">2.1.3</span> Test</h4>
|
<h4 id="org905daae"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||||
<div class="outline-text-4" id="text-2-1-3">
|
<div class="outline-text-4" id="text-2-1-3">
|
||||||
<div class="org-src-container">
|
<div class="org-src-container">
|
||||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:56</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:56 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Error handling</title>
|
<title>Error handling</title>
|
||||||
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org735db75">1. Decoding errors</a></li>
|
<li><a href="#orgd5c654e">1. Decoding errors</a></li>
|
||||||
<li><a href="#org300a4ac">2. Data structure in context</a></li>
|
<li><a href="#orgd8780d0">2. Data structure in context</a></li>
|
||||||
<li><a href="#org5ff022a">3. Updating errors in the context</a></li>
|
<li><a href="#org07b311c">3. Updating errors in the context</a></li>
|
||||||
<li><a href="#org5da8b98">4. Failing</a></li>
|
<li><a href="#orgb31e81a">4. Failing</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org735db75" class="outline-2">
|
<div id="outline-container-orgd5c654e" class="outline-2">
|
||||||
<h2 id="org735db75"><span class="section-number-2">1</span> Decoding errors</h2>
|
<h2 id="orgd5c654e"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||||
@ -414,8 +414,8 @@ The text strings are extracted from the previous table.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org300a4ac" class="outline-2">
|
<div id="outline-container-orgd8780d0" class="outline-2">
|
||||||
<h2 id="org300a4ac"><span class="section-number-2">2</span> Data structure in context</h2>
|
<h2 id="orgd8780d0"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
The strings are declared with a maximum fixed size to avoid
|
The strings are declared with a maximum fixed size to avoid
|
||||||
@ -438,8 +438,8 @@ dynamic memory allocation.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5ff022a" class="outline-2">
|
<div id="outline-container-org07b311c" class="outline-2">
|
||||||
<h2 id="org5ff022a"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
<h2 id="org07b311c"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||||
@ -485,8 +485,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org5da8b98" class="outline-2">
|
<div id="outline-container-orgb31e81a" class="outline-2">
|
||||||
<h2 id="org5da8b98"><span class="section-number-2">4</span> Failing</h2>
|
<h2 id="orgb31e81a"><span class="section-number-2">4</span> Failing</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||||
@ -549,7 +549,7 @@ For example, this function can be used as
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:56</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:56 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Memory management</title>
|
<title>Memory management</title>
|
||||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org8bc8b08">1. Memory data structure for the context</a></li>
|
<li><a href="#org1c1f07d">1. Memory data structure for the context</a></li>
|
||||||
<li><a href="#org2a145b3">2. Passing info to allocation routines</a></li>
|
<li><a href="#orgecc6e6f">2. Passing info to allocation routines</a></li>
|
||||||
<li><a href="#orge79b4ec">3. Allocation/deallocation functions</a></li>
|
<li><a href="#orgb3930c4">3. Allocation/deallocation functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org8bc8b08" class="outline-2">
|
<div id="outline-container-org1c1f07d" class="outline-2">
|
||||||
<h2 id="org8bc8b08"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
<h2 id="org1c1f07d"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Every time a new block of memory is allocated, the information
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org2a145b3" class="outline-2">
|
<div id="outline-container-orgecc6e6f" class="outline-2">
|
||||||
<h2 id="org2a145b3"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
<h2 id="orgecc6e6f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
Passing information to the allocation routine should be done by
|
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>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-orge79b4ec" class="outline-2">
|
<div id="outline-container-orgb3930c4" class="outline-2">
|
||||||
<h2 id="orge79b4ec"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
<h2 id="orgb3930c4"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
Memory allocation inside the library should be done with
|
Memory allocation inside the library should be done with
|
||||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:56</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:57 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Numerical precision</title>
|
<title>Numerical precision</title>
|
||||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
|||||||
<h2>Table of Contents</h2>
|
<h2>Table of Contents</h2>
|
||||||
<div id="text-table-of-contents">
|
<div id="text-table-of-contents">
|
||||||
<ul>
|
<ul>
|
||||||
<li><a href="#org902997e">1. Control of the numerical precision</a></li>
|
<li><a href="#orgd428a9d">1. Control of the numerical precision</a></li>
|
||||||
<li><a href="#org66df919">2. Precision</a></li>
|
<li><a href="#org00d60e1">2. Precision</a></li>
|
||||||
<li><a href="#org611610b">3. Range</a></li>
|
<li><a href="#org790e906">3. Range</a></li>
|
||||||
<li><a href="#orge739565">4. Helper functions</a></li>
|
<li><a href="#org6971c28">4. Helper functions</a></li>
|
||||||
</ul>
|
</ul>
|
||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org902997e" class="outline-2">
|
<div id="outline-container-orgd428a9d" class="outline-2">
|
||||||
<h2 id="org902997e"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
<h2 id="orgd428a9d"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||||
<div class="outline-text-2" id="text-1">
|
<div class="outline-text-2" id="text-1">
|
||||||
<p>
|
<p>
|
||||||
Controlling numerical precision enables optimizations. Here, the
|
Controlling numerical precision enables optimizations. Here, the
|
||||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
|||||||
refers to the number of exponent bits.
|
refers to the number of exponent bits.
|
||||||
</p>
|
</p>
|
||||||
|
|
||||||
<table id="org3226878" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
<table id="orgdaea9a9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||||
|
|
||||||
|
|
||||||
<colgroup>
|
<colgroup>
|
||||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org66df919" class="outline-2">
|
<div id="outline-container-org00d60e1" class="outline-2">
|
||||||
<h2 id="org66df919"><span class="section-number-2">2</span> Precision</h2>
|
<h2 id="org00d60e1"><span class="section-number-2">2</span> Precision</h2>
|
||||||
<div class="outline-text-2" id="text-2">
|
<div class="outline-text-2" id="text-2">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
|||||||
</div>
|
</div>
|
||||||
</div>
|
</div>
|
||||||
|
|
||||||
<div id="outline-container-org611610b" class="outline-2">
|
<div id="outline-container-org790e906" class="outline-2">
|
||||||
<h2 id="org611610b"><span class="section-number-2">3</span> Range</h2>
|
<h2 id="org790e906"><span class="section-number-2">3</span> Range</h2>
|
||||||
<div class="outline-text-2" id="text-3">
|
<div class="outline-text-2" id="text-3">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
<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>
|
||||||
</div>
|
</div>
|
||||||
<div id="outline-container-orge739565" class="outline-2">
|
<div id="outline-container-org6971c28" class="outline-2">
|
||||||
<h2 id="orge739565"><span class="section-number-2">4</span> Helper functions</h2>
|
<h2 id="org6971c28"><span class="section-number-2">4</span> Helper functions</h2>
|
||||||
<div class="outline-text-2" id="text-4">
|
<div class="outline-text-2" id="text-4">
|
||||||
<p>
|
<p>
|
||||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
<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>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
@ -3,7 +3,7 @@
|
|||||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||||
<head>
|
<head>
|
||||||
<!-- 2021-04-29 Thu 23:35 -->
|
<!-- 2021-04-29 Thu 23:57 -->
|
||||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||||
<title>Testing</title>
|
<title>Testing</title>
|
||||||
@ -311,7 +311,7 @@ for the JavaScript code in this tag.
|
|||||||
</div>
|
</div>
|
||||||
<div id="postamble" class="status">
|
<div id="postamble" class="status">
|
||||||
<p class="author">Author: TREX CoE</p>
|
<p class="author">Author: TREX CoE</p>
|
||||||
<p class="date">Created: 2021-04-29 Thu 23:35</p>
|
<p class="date">Created: 2021-04-29 Thu 23:57</p>
|
||||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||||
</div>
|
</div>
|
||||||
</body>
|
</body>
|
||||||
|
Loading…
Reference in New Issue
Block a user