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commit
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-07-07 Wed 23:26 -->
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<!-- 2021-07-08 Thu 06:58 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -319,6 +319,7 @@ for the JavaScript code in this tag.
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<li><a href="./qmckl_nucleus.html">Nucleus</a></li>
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<li><a href="./qmckl_electron.html">Electrons</a></li>
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<li><a href="./qmckl_ao.html">Atomic Orbitals</a></li>
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<li><a href="./qmckl_jastrow.html">Jastrow Factor</a></li>
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<li><a href="./qmckl_distance.html">Inter-particle distances</a></li>
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<li><a href="./qmckl_utils.html">Utility functions</a></li>
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<li><a href="./qmckl_tests.html">Data for Tests</a></li>
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@ -352,7 +353,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-07-07 Wed 23:26</p>
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<p class="date">Created: 2021-07-08 Thu 06:58</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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102
qmckl.html
102
qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-07-07 Wed 23:26 -->
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<!-- 2021-07-08 Thu 06:58 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Introduction</title>
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@ -333,30 +333,30 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#orgeeb3a72">1. Using QMCkl</a></li>
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<li><a href="#org185e554">2. Developing in QMCkl</a>
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<li><a href="#orgf6e4229">1. Using QMCkl</a></li>
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<li><a href="#orge260b1e">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#orgf7e846c">2.1. Literate programming</a></li>
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<li><a href="#orgbe282da">2.2. Source code editing</a></li>
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<li><a href="#org19ae2ef">2.3. Choice of the programming language</a></li>
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<li><a href="#orgd0486de">2.4. Coding rules</a></li>
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<li><a href="#org832c1d8">2.5. Design of the library</a></li>
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<li><a href="#org8723f0a">2.6. Naming conventions</a></li>
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<li><a href="#orgdd1ce3b">2.7. Application programming interface</a></li>
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<li><a href="#org31bb7bf">2.8. Global state</a></li>
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<li><a href="#org60b3f2a">2.9. Headers</a></li>
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<li><a href="#org0a3fc49">2.10. Low-level functions</a></li>
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<li><a href="#org33d52c3">2.11. High-level functions</a></li>
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<li><a href="#org8909f30">2.12. Numerical precision</a></li>
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<li><a href="#orgd5366d5">2.13. Algorithms</a></li>
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<li><a href="#org50f3de5">2.1. Literate programming</a></li>
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<li><a href="#orge4c1b1a">2.2. Source code editing</a></li>
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<li><a href="#orgf9398e1">2.3. Choice of the programming language</a></li>
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<li><a href="#orgf5763e2">2.4. Coding rules</a></li>
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<li><a href="#orgd96efe5">2.5. Design of the library</a></li>
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<li><a href="#org72ee0a5">2.6. Naming conventions</a></li>
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<li><a href="#org0fce97c">2.7. Application programming interface</a></li>
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<li><a href="#org1762270">2.8. Global state</a></li>
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<li><a href="#orgc84cd62">2.9. Headers</a></li>
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<li><a href="#orgb9f7e9d">2.10. Low-level functions</a></li>
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<li><a href="#org415ff08">2.11. High-level functions</a></li>
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<li><a href="#orgf734fb0">2.12. Numerical precision</a></li>
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<li><a href="#orge455040">2.13. Algorithms</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-orgeeb3a72" class="outline-2">
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<h2 id="orgeeb3a72"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgf6e4229" class="outline-2">
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<h2 id="orgf6e4229"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
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@ -385,12 +385,12 @@ Both files are located in the <code>include/</code> directory.
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</div>
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</div>
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<div id="outline-container-org185e554" class="outline-2">
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<h2 id="org185e554"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-orge260b1e" class="outline-2">
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<h2 id="orge260b1e"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-orgf7e846c" class="outline-3">
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<h3 id="orgf7e846c"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org50f3de5" class="outline-3">
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<h3 id="org50f3de5"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div class="outline-text-3" id="text-2-1">
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<p>
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In a traditional source code, most of the lines of source files of a program
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@ -435,8 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
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</div>
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</div>
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<div id="outline-container-orgbe282da" class="outline-3">
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<h3 id="orgbe282da"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orge4c1b1a" class="outline-3">
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<h3 id="orge4c1b1a"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div class="outline-text-3" id="text-2-2">
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<p>
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For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
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@ -467,8 +467,8 @@ org-mode.
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</div>
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</div>
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<div id="outline-container-org19ae2ef" class="outline-3">
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<h3 id="org19ae2ef"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgf9398e1" class="outline-3">
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<h3 id="orgf9398e1"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div class="outline-text-3" id="text-2-3">
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<p>
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Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in
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@ -516,8 +516,8 @@ For more guidelines on using Fortran to generate a C interface, see
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</div>
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</div>
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<div id="outline-container-orgd0486de" class="outline-3">
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<h3 id="orgd0486de"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgf5763e2" class="outline-3">
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<h3 id="orgf5763e2"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div class="outline-text-3" id="text-2-4">
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<p>
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The authors should follow the recommendations of the C99
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@ -535,8 +535,8 @@ Compliance can be checked with <code>cppcheck</code> as:
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</div>
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</div>
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<div id="outline-container-org832c1d8" class="outline-3">
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<h3 id="org832c1d8"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orgd96efe5" class="outline-3">
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<h3 id="orgd96efe5"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div class="outline-text-3" id="text-2-5">
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<p>
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The proposed API should allow the library to: deal with memory transfers
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@ -547,8 +547,8 @@ functions (see below).
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</div>
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</div>
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<div id="outline-container-org8723f0a" class="outline-3">
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<h3 id="org8723f0a"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org72ee0a5" class="outline-3">
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<h3 id="org72ee0a5"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div class="outline-text-3" id="text-2-6">
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<p>
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To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
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@ -573,8 +573,8 @@ form is allowed.
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</div>
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</div>
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<div id="outline-container-orgdd1ce3b" class="outline-3">
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<h3 id="orgdd1ce3b"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org0fce97c" class="outline-3">
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<h3 id="org0fce97c"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div class="outline-text-3" id="text-2-7">
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||||
<p>
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||||
In the C language, the number of bits used by the integer types can change
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@ -606,15 +606,15 @@ bindings in other languages in other repositories.
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</div>
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||||
</div>
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||||
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<div id="outline-container-org31bb7bf" class="outline-3">
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<h3 id="org31bb7bf"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org1762270" class="outline-3">
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||||
<h3 id="org1762270"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div class="outline-text-3" id="text-2-8">
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||||
<p>
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Global variables should be avoided in the library, because it is
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possible that one single program needs to use multiple instances
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of the library. To solve this problem we propose to use a pointer
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to a <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
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<code>qmckl_context_create</code> function. The <a id="org9619ce0">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org34e995b">=context=</a> contains the global
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state of the library, and is used as the first argument of many
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QMCkl functions.
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</p>
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@ -628,8 +628,8 @@ the state is done by setters and getters, prefixed by
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</div>
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</div>
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<div id="outline-container-org60b3f2a" class="outline-3">
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||||
<h3 id="org60b3f2a"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-orgc84cd62" class="outline-3">
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<h3 id="orgc84cd62"><span class="section-number-3">2.9</span> Headers</h3>
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<div class="outline-text-3" id="text-2-9">
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<p>
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A single <code>qmckl.h</code> header to be distributed by the library
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@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*fh_type.f90</code> fil
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</div>
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</div>
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<div id="outline-container-org0a3fc49" class="outline-3">
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<h3 id="org0a3fc49"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orgb9f7e9d" class="outline-3">
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<h3 id="orgb9f7e9d"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div class="outline-text-3" id="text-2-10">
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<p>
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Low-level functions are very simple functions which are leaves of
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@ -727,14 +727,14 @@ the function call tree (they don't call any other QMCkl function).
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<p>
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These functions are <i>pure</i>, and unaware of the QMCkl
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<a href="#org9619ce0"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org34e995b"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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if they need temporary memory it should be provided in input.
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</p>
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</div>
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</div>
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<div id="outline-container-org33d52c3" class="outline-3">
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<h3 id="org33d52c3"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org415ff08" class="outline-3">
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<h3 id="org415ff08"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div class="outline-text-3" id="text-2-11">
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<p>
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High-level functions are at the top of the function call tree.
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@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
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<p>
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The high-level functions should be pure, unless the introduction
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of non-purity is justified. All the side effects should be made in
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the <a href="#org9619ce0"><code>context</code></a> variable.
|
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the <a href="#org34e995b"><code>context</code></a> variable.
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</p>
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</div>
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</div>
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<div id="outline-container-org8909f30" class="outline-3">
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<h3 id="org8909f30"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-orgf734fb0" class="outline-3">
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<h3 id="orgf734fb0"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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||||
<p>
|
||||
The number of bits of precision required for a function should be
|
||||
given as an input of low-level computational functions. This input
|
||||
will be used to define the values of the different thresholds that
|
||||
might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#org9619ce0"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org34e995b"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
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||||
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||||
<div id="outline-container-orgd5366d5" class="outline-3">
|
||||
<h3 id="orgd5366d5"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orge455040" class="outline-3">
|
||||
<h3 id="orge455040"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
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</div>
|
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</body>
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|
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228
qmckl_ao.html
228
qmckl_ao.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
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<head>
|
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<!-- 2021-07-07 Wed 23:26 -->
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<!-- 2021-07-08 Thu 06:58 -->
|
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
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<meta name="viewport" content="width=device-width, initial-scale=1" />
|
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<title>Atomic Orbitals</title>
|
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@ -333,69 +333,69 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc2e0e97">1. Context</a>
|
||||
<li><a href="#orge588696">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfdee200">1.1. Data structure</a></li>
|
||||
<li><a href="#orge22f46b">1.2. Access functions</a></li>
|
||||
<li><a href="#org630901b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org030ca71">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org2c8f9eb">1.1. Data structure</a></li>
|
||||
<li><a href="#org8b87f14">1.2. Access functions</a></li>
|
||||
<li><a href="#org99e6356">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd241b2c">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga34e4bd">2. Radial part</a>
|
||||
<li><a href="#orgf35bbe1">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org284d026">2.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org16c1815">2.2. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org717671c">2.3. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org9a4790a">2.4. <span class="done DONE">DONE</span> Computation of primitives</a>
|
||||
<li><a href="#orgc470d05">2.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org034aa18">2.2. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org4ca7469">2.3. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orga34ac6d">2.4. <span class="done DONE">DONE</span> Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#org842e81e">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf1f37e9">2.4.2. Provide</a></li>
|
||||
<li><a href="#org9ba934a">2.4.3. Compute</a></li>
|
||||
<li><a href="#orgae0d578">2.4.4. Test</a></li>
|
||||
<li><a href="#org85717ec">2.4.5. Ideas for improvement</a></li>
|
||||
<li><a href="#orgfb790d1">2.4.1. Get</a></li>
|
||||
<li><a href="#org79b5b92">2.4.2. Provide</a></li>
|
||||
<li><a href="#org67a2b86">2.4.3. Compute</a></li>
|
||||
<li><a href="#org592185b">2.4.4. Test</a></li>
|
||||
<li><a href="#orgb793a7c">2.4.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6add407">2.5. Computation of shells</a>
|
||||
<li><a href="#org25dbeee">2.5. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#org6358d39">2.5.1. Get</a></li>
|
||||
<li><a href="#org18b5957">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgf6600a5">2.5.3. Compute</a></li>
|
||||
<li><a href="#orge111bb3">2.5.4. Test</a></li>
|
||||
<li><a href="#org8d9e9e7">2.5.1. Get</a></li>
|
||||
<li><a href="#org216f517">2.5.2. Provide</a></li>
|
||||
<li><a href="#org289f0ce">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgbde0de2">2.5.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf5cf8fd">3. Polynomial part</a>
|
||||
<li><a href="#orgf7a027a">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org4a4013b">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org6f28a0b">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6b763d">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd92fb7d">3.1.2. C Header</a></li>
|
||||
<li><a href="#org123d973">3.1.3. Source</a></li>
|
||||
<li><a href="#org255d64f">3.1.4. C interface</a></li>
|
||||
<li><a href="#org55e9539">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org36a4866">3.1.6. Test</a></li>
|
||||
<li><a href="#org558523e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3670f18">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgd97de3d">3.1.3. Source</a></li>
|
||||
<li><a href="#orgf4597c9">3.1.4. C interface</a></li>
|
||||
<li><a href="#org3b6f5eb">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgab98b00">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaf073a7">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org7211f2c">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org7279472">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org679d8c2">3.2.2. C Header</a></li>
|
||||
<li><a href="#org2761256">3.2.3. Source</a></li>
|
||||
<li><a href="#orgefb6392">3.2.4. C interface</a></li>
|
||||
<li><a href="#orgc5aa119">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org8843548">3.2.6. Test</a></li>
|
||||
<li><a href="#orgc269932">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org594c6c6">3.2.2. C Header</a></li>
|
||||
<li><a href="#org5381bf0">3.2.3. Source</a></li>
|
||||
<li><a href="#org7ae62d3">3.2.4. C interface</a></li>
|
||||
<li><a href="#org5d665d0">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org5630d52">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f91712">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgc594e31">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2e0e97" class="outline-2">
|
||||
<h2 id="orgc2e0e97"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge588696" class="outline-2">
|
||||
<h2 id="orge588696"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -617,8 +617,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdee200" class="outline-3">
|
||||
<h3 id="orgfdee200"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2c8f9eb" class="outline-3">
|
||||
<h3 id="org2c8f9eb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
||||
@ -684,8 +684,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge22f46b" class="outline-3">
|
||||
<h3 id="orge22f46b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8b87f14" class="outline-3">
|
||||
<h3 id="org8b87f14"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
@ -699,8 +699,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org630901b" class="outline-3">
|
||||
<h3 id="org630901b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org99e6356" class="outline-3">
|
||||
<h3 id="org99e6356"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -735,17 +735,17 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org030ca71" class="outline-3">
|
||||
<h3 id="org030ca71"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orgd241b2c" class="outline-3">
|
||||
<h3 id="orgd241b2c"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga34e4bd" class="outline-2">
|
||||
<h2 id="orga34e4bd"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-orgf35bbe1" class="outline-2">
|
||||
<h2 id="orgf35bbe1"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org284d026" class="outline-3">
|
||||
<h3 id="org284d026"><span class="section-number-3">2.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgc470d05" class="outline-3">
|
||||
<h3 id="orgc470d05"><span class="section-number-3">2.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -977,18 +977,18 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c1815" class="outline-3">
|
||||
<h3 id="org16c1815"><span class="section-number-3">2.2</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
<div id="outline-container-org034aa18" class="outline-3">
|
||||
<h3 id="org034aa18"><span class="section-number-3">2.2</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org717671c" class="outline-3">
|
||||
<h3 id="org717671c"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
<div id="outline-container-org4ca7469" class="outline-3">
|
||||
<h3 id="org4ca7469"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
</div>
|
||||
<div id="outline-container-org9a4790a" class="outline-3">
|
||||
<h3 id="org9a4790a"><span class="section-number-3">2.4</span> <span class="done DONE">DONE</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga34ac6d" class="outline-3">
|
||||
<h3 id="orga34ac6d"><span class="section-number-3">2.4</span> <span class="done DONE">DONE</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org842e81e" class="outline-4">
|
||||
<h4 id="org842e81e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb790d1" class="outline-4">
|
||||
<h4 id="orgfb790d1"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_primitive_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">primitive_vgl</span>);
|
||||
@ -997,14 +997,14 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1f37e9" class="outline-4">
|
||||
<h4 id="orgf1f37e9"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org79b5b92" class="outline-4">
|
||||
<h4 id="org79b5b92"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ba934a" class="outline-4">
|
||||
<h4 id="org9ba934a"><span class="section-number-4">2.4.3</span> Compute</h4>
|
||||
<div id="outline-container-org67a2b86" class="outline-4">
|
||||
<h4 id="org67a2b86"><span class="section-number-4">2.4.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="org3c812ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4be1521" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1148,12 +1148,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae0d578" class="outline-4">
|
||||
<h4 id="orgae0d578"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org592185b" class="outline-4">
|
||||
<h4 id="org592185b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85717ec" class="outline-4">
|
||||
<h4 id="org85717ec"><span class="section-number-4">2.4.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-orgb793a7c" class="outline-4">
|
||||
<h4 id="orgb793a7c"><span class="section-number-4">2.4.5</span> Ideas for improvement</h4>
|
||||
<div class="outline-text-4" id="text-2-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">// <span style="color: #b22222;">m : walkers</span>
|
||||
@ -1190,12 +1190,12 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6add407" class="outline-3">
|
||||
<h3 id="org6add407"><span class="section-number-3">2.5</span> Computation of shells</h3>
|
||||
<div id="outline-container-org25dbeee" class="outline-3">
|
||||
<h3 id="org25dbeee"><span class="section-number-3">2.5</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org6358d39" class="outline-4">
|
||||
<h4 id="org6358d39"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org8d9e9e7" class="outline-4">
|
||||
<h4 id="org8d9e9e7"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_vgl</span>);
|
||||
@ -1204,14 +1204,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18b5957" class="outline-4">
|
||||
<h4 id="org18b5957"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-org216f517" class="outline-4">
|
||||
<h4 id="org216f517"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6600a5" class="outline-4">
|
||||
<h4 id="orgf6600a5"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-org289f0ce" class="outline-4">
|
||||
<h4 id="org289f0ce"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="orgc36e909" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org454f799" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1419,18 +1419,18 @@ k=0;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge111bb3" class="outline-4">
|
||||
<h4 id="orge111bb3"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-orgbde0de2" class="outline-4">
|
||||
<h4 id="orgbde0de2"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5cf8fd" class="outline-2">
|
||||
<h2 id="orgf5cf8fd"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgf7a027a" class="outline-2">
|
||||
<h2 id="orgf7a027a"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org4a4013b" class="outline-3">
|
||||
<h3 id="org4a4013b"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org6f28a0b" class="outline-3">
|
||||
<h3 id="org6f28a0b"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -1442,7 +1442,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org48f8520" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0862538" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1500,8 +1500,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b763d" class="outline-4">
|
||||
<h4 id="orgc6b763d"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org558523e" class="outline-4">
|
||||
<h4 id="org558523e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1514,8 +1514,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd92fb7d" class="outline-4">
|
||||
<h4 id="orgd92fb7d"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org3670f18" class="outline-4">
|
||||
<h4 id="org3670f18"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
|
||||
@ -1530,8 +1530,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org123d973" class="outline-4">
|
||||
<h4 id="org123d973"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd97de3d" class="outline-4">
|
||||
<h4 id="orgd97de3d"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -1582,15 +1582,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org255d64f" class="outline-4">
|
||||
<h4 id="org255d64f"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-orgf4597c9" class="outline-4">
|
||||
<h4 id="orgf4597c9"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org55e9539" class="outline-4">
|
||||
<h4 id="org55e9539"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org3b6f5eb" class="outline-4">
|
||||
<h4 id="org3b6f5eb"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36a4866" class="outline-4">
|
||||
<h4 id="org36a4866"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgab98b00" class="outline-4">
|
||||
<h4 id="orgab98b00"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -1641,8 +1641,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf073a7" class="outline-3">
|
||||
<h3 id="orgaf073a7"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org7211f2c" class="outline-3">
|
||||
<h3 id="org7211f2c"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -1687,7 +1687,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org75535b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9656521" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1766,8 +1766,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7279472" class="outline-4">
|
||||
<h4 id="org7279472"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc269932" class="outline-4">
|
||||
<h4 id="orgc269932"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1792,8 +1792,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org679d8c2" class="outline-4">
|
||||
<h4 id="org679d8c2"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org594c6c6" class="outline-4">
|
||||
<h4 id="org594c6c6"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
||||
@ -1811,8 +1811,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2761256" class="outline-4">
|
||||
<h4 id="org2761256"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-org5381bf0" class="outline-4">
|
||||
<h4 id="org5381bf0"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -1947,16 +1947,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefb6392" class="outline-4">
|
||||
<h4 id="orgefb6392"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org7ae62d3" class="outline-4">
|
||||
<h4 id="org7ae62d3"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5aa119" class="outline-4">
|
||||
<h4 id="orgc5aa119"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org5d665d0" class="outline-4">
|
||||
<h4 id="org5d665d0"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8843548" class="outline-4">
|
||||
<h4 id="org8843548"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org5630d52" class="outline-4">
|
||||
<h4 id="org5630d52"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -2061,13 +2061,13 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f91712" class="outline-2">
|
||||
<h2 id="org8f91712"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgc594e31" class="outline-2">
|
||||
<h2 id="orgc594e31"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5c1f69c">1. Context handling</a>
|
||||
<li><a href="#orgba89fd8">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org34498a8">1.1. Data structure</a></li>
|
||||
<li><a href="#orge3469d0">1.2. Creation</a></li>
|
||||
<li><a href="#orgd3dab72">1.3. Locking</a></li>
|
||||
<li><a href="#org901024e">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org621f6de">1.5. Destroy</a></li>
|
||||
<li><a href="#org4e84d86">1.1. Data structure</a></li>
|
||||
<li><a href="#orga621a93">1.2. Creation</a></li>
|
||||
<li><a href="#org2f8e017">1.3. Locking</a></li>
|
||||
<li><a href="#org69929cd">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org3236877">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c1f69c" class="outline-2">
|
||||
<h2 id="org5c1f69c"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgba89fd8" class="outline-2">
|
||||
<h2 id="orgba89fd8"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orgde2efcb"><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="org2322dbf"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34498a8" class="outline-3">
|
||||
<h3 id="org34498a8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org4e84d86" class="outline-3">
|
||||
<h3 id="org4e84d86"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
@ -367,7 +367,7 @@ coordinates are updated.
|
||||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#orge3469d0">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org621f6de">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org901024e">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orga621a93">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org3236877">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org69929cd">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3469d0" class="outline-3">
|
||||
<h3 id="orge3469d0"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orga621a93" class="outline-3">
|
||||
<h3 id="orga621a93"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -502,8 +502,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd3dab72" class="outline-3">
|
||||
<h3 id="orgd3dab72"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org2f8e017" class="outline-3">
|
||||
<h3 id="org2f8e017"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -548,8 +548,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org901024e" class="outline-3">
|
||||
<h3 id="org901024e"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org69929cd" class="outline-3">
|
||||
<h3 id="org69929cd"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -597,8 +597,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org621f6de" class="outline-3">
|
||||
<h3 id="org621f6de"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org3236877" class="outline-3">
|
||||
<h3 id="org3236877"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -652,7 +652,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,50 +333,50 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org59a97f6">1. Squared distance</a>
|
||||
<li><a href="#orgc02973e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb5b9a08">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgd893100">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org506979e">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org67a3921">1.1.2. C header</a></li>
|
||||
<li><a href="#orgc418280">1.1.3. Source</a></li>
|
||||
<li><a href="#org98e1ac3">1.1.4. Performance</a></li>
|
||||
<li><a href="#org9761453">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org7ffb9c9">1.1.2. C header</a></li>
|
||||
<li><a href="#org9cc7337">1.1.3. Source</a></li>
|
||||
<li><a href="#org7da47f5">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf8cc6ad">2. Distance</a>
|
||||
<li><a href="#orga183670">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5cf5292">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgff52058">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5c35bd7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbadd8fc">2.1.2. C header</a></li>
|
||||
<li><a href="#org6cb262d">2.1.3. Source</a></li>
|
||||
<li><a href="#org0d43905">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgca3b04a">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org1a29164">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf26ef58">2.1.3. Source</a></li>
|
||||
<li><a href="#org0f83d45">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f643ac">3. Rescaled Distance</a>
|
||||
<li><a href="#orgb65f426">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc87606">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org2fa5393">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6492093">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge254e26">3.1.2. C header</a></li>
|
||||
<li><a href="#org06f9f1a">3.1.3. Source</a></li>
|
||||
<li><a href="#org3d30cfd">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgda0ca2e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org651eba1">3.1.2. C header</a></li>
|
||||
<li><a href="#orge9478d4">3.1.3. Source</a></li>
|
||||
<li><a href="#org479d0b3">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1af270f">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orge80debb">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1c4607">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#org0b28cde">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#org69881a5">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orge10b528">4.1.2. C header</a></li>
|
||||
<li><a href="#org15fcad3">4.1.3. Source</a></li>
|
||||
<li><a href="#orgad1f976">4.1.4. Performance</a></li>
|
||||
<li><a href="#org948d44e">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org0850a3b">4.1.2. C header</a></li>
|
||||
<li><a href="#orgab7cea3">4.1.3. Source</a></li>
|
||||
<li><a href="#orgda03cf7">4.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -385,12 +385,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59a97f6" class="outline-2">
|
||||
<h2 id="org59a97f6"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgc02973e" class="outline-2">
|
||||
<h2 id="orgc02973e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb5b9a08" class="outline-3">
|
||||
<h3 id="orgb5b9a08"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgd893100" class="outline-3">
|
||||
<h3 id="orgd893100"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -403,7 +403,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org780a002" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9456b64" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -496,8 +496,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org506979e" class="outline-4">
|
||||
<h4 id="org506979e"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9761453" class="outline-4">
|
||||
<h4 id="org9761453"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -515,8 +515,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67a3921" class="outline-4">
|
||||
<h4 id="org67a3921"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7ffb9c9" class="outline-4">
|
||||
<h4 id="org7ffb9c9"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||
@ -536,8 +536,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc418280" class="outline-4">
|
||||
<h4 id="orgc418280"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9cc7337" class="outline-4">
|
||||
<h4 id="org9cc7337"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -672,8 +672,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98e1ac3" class="outline-4">
|
||||
<h4 id="org98e1ac3"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7da47f5" class="outline-4">
|
||||
<h4 id="org7da47f5"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf8cc6ad" class="outline-2">
|
||||
<h2 id="orgf8cc6ad"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orga183670" class="outline-2">
|
||||
<h2 id="orga183670"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5cf5292" class="outline-3">
|
||||
<h3 id="org5cf5292"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgff52058" class="outline-3">
|
||||
<h3 id="orgff52058"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org804f0a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc2a040a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -799,8 +799,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c35bd7" class="outline-4">
|
||||
<h4 id="org5c35bd7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgca3b04a" class="outline-4">
|
||||
<h4 id="orgca3b04a"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -818,8 +818,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbadd8fc" class="outline-4">
|
||||
<h4 id="orgbadd8fc"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1a29164" class="outline-4">
|
||||
<h4 id="org1a29164"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||
@ -839,8 +839,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cb262d" class="outline-4">
|
||||
<h4 id="org6cb262d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf26ef58" class="outline-4">
|
||||
<h4 id="orgf26ef58"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1007,8 +1007,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d43905" class="outline-4">
|
||||
<h4 id="org0d43905"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0f83d45" class="outline-4">
|
||||
<h4 id="org0f83d45"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1018,12 +1018,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f643ac" class="outline-2">
|
||||
<h2 id="org0f643ac"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgb65f426" class="outline-2">
|
||||
<h2 id="orgb65f426"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgdc87606" class="outline-3">
|
||||
<h3 id="orgdc87606"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org2fa5393" class="outline-3">
|
||||
<h3 id="org2fa5393"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1041,7 +1041,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org3f3bf73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5e34d76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1141,8 +1141,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6492093" class="outline-4">
|
||||
<h4 id="org6492093"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgda0ca2e" class="outline-4">
|
||||
<h4 id="orgda0ca2e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1160,8 +1160,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge254e26" class="outline-4">
|
||||
<h4 id="orge254e26"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org651eba1" class="outline-4">
|
||||
<h4 id="org651eba1"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||
@ -1182,8 +1182,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org06f9f1a" class="outline-4">
|
||||
<h4 id="org06f9f1a"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge9478d4" class="outline-4">
|
||||
<h4 id="orge9478d4"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1235,7 +1235,7 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
|
||||
<span style="color: #a020f0;">if</span> (transb == <span style="color: #8b2252;">'N'</span> <span style="color: #a020f0;">.or.</span> transb == <span style="color: #8b2252;">'n'</span>) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">continue</span>
|
||||
<span style="color: #a020f0;">else if</span> (transa == <span style="color: #8b2252;">'T'</span> <span style="color: #a020f0;">.or.</span> transa == <span style="color: #8b2252;">'t'</span>) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">else if</span> (transb == <span style="color: #8b2252;">'T'</span> <span style="color: #a020f0;">.or.</span> transb == <span style="color: #8b2252;">'t'</span>) <span style="color: #a020f0;">then</span>
|
||||
transab = transab + 2
|
||||
<span style="color: #a020f0;">else</span>
|
||||
transab = -100
|
||||
@ -1353,8 +1353,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d30cfd" class="outline-4">
|
||||
<h4 id="org3d30cfd"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org479d0b3" class="outline-4">
|
||||
<h4 id="org479d0b3"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1363,12 +1363,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1af270f" class="outline-2">
|
||||
<h2 id="org1af270f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orge80debb" class="outline-2">
|
||||
<h2 id="orge80debb"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgd1c4607" class="outline-3">
|
||||
<h3 id="orgd1c4607"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org0b28cde" class="outline-3">
|
||||
<h3 id="org0b28cde"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1435,7 +1435,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgc9bc377" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf042499" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1535,8 +1535,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69881a5" class="outline-4">
|
||||
<h4 id="org69881a5"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org948d44e" class="outline-4">
|
||||
<h4 id="org948d44e"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1554,8 +1554,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge10b528" class="outline-4">
|
||||
<h4 id="orge10b528"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0850a3b" class="outline-4">
|
||||
<h4 id="org0850a3b"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||
@ -1576,8 +1576,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15fcad3" class="outline-4">
|
||||
<h4 id="org15fcad3"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgab7cea3" class="outline-4">
|
||||
<h4 id="orgab7cea3"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1768,8 +1768,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad1f976" class="outline-4">
|
||||
<h4 id="orgad1f976"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgda03cf7" class="outline-4">
|
||||
<h4 id="orgda03cf7"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1781,7 +1781,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,63 +333,63 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org15bc3a9">1. Context</a>
|
||||
<li><a href="#org874122a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3b5a57b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdbaa24b">1.2. Access functions</a>
|
||||
<li><a href="#org6b2f1e7">1.1. Data structure</a></li>
|
||||
<li><a href="#org4661013">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org1f63ade">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org1ea0be5">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org12bae54">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org8fc1574">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org7f175eb">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org2df3c05">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orga4255ce">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgdb87648">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgeb4d1cb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org62a2215">1.4. Test</a></li>
|
||||
<li><a href="#org68aa157">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2cbccee">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2c234e6">2. Computation</a>
|
||||
<li><a href="#orgb675479">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd9bbec7">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org76f2533">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org37f7978">2.1.1. Get</a></li>
|
||||
<li><a href="#org3a0f226">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9b823cf">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdf12ca7">2.1.1. Get</a></li>
|
||||
<li><a href="#org638329c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8673b98">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgafcee98">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org95ad6e1">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org10ce374">2.2.1. Get</a></li>
|
||||
<li><a href="#org1cc4c87">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge98ef64">2.2.3. Test</a></li>
|
||||
<li><a href="#org5d2568d">2.2.1. Get</a></li>
|
||||
<li><a href="#org080180a">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf77bf2c">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org42f35e6">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org4bf5565">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orge5aaed0">2.3.1. Get</a></li>
|
||||
<li><a href="#org5a75963">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc6f1d51">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb4d9b16">2.3.1. Get</a></li>
|
||||
<li><a href="#org79ca105">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6e6b235">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f81cb1">2.4. Electron-nucleus distances</a>
|
||||
<li><a href="#org94cecb0">2.4. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7cfd703">2.4.1. Get</a></li>
|
||||
<li><a href="#org171cbc1">2.4.2. Compute</a></li>
|
||||
<li><a href="#org22fd589">2.4.3. Test</a></li>
|
||||
<li><a href="#orgb03fece">2.4.1. Get</a></li>
|
||||
<li><a href="#org104dfd7">2.4.2. Compute</a></li>
|
||||
<li><a href="#org2a45b9d">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f8f802">2.5. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgbdce86e">2.5. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge77ad34">2.5.1. Get</a></li>
|
||||
<li><a href="#orgc42fda1">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgb7b7d19">2.5.3. Test</a></li>
|
||||
<li><a href="#org821bdcd">2.5.1. Get</a></li>
|
||||
<li><a href="#org90e8eac">2.5.2. Compute</a></li>
|
||||
<li><a href="#org5dcd32f">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bf4046">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org13b12c5">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org85f2bd4">2.6.1. Get</a></li>
|
||||
<li><a href="#org97e3e99">2.6.2. Compute</a></li>
|
||||
<li><a href="#org85e2fb5">2.6.3. Test</a></li>
|
||||
<li><a href="#orgf2e0112">2.6.1. Get</a></li>
|
||||
<li><a href="#org8c4c23a">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge17bc97">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -398,8 +398,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15bc3a9" class="outline-2">
|
||||
<h2 id="org15bc3a9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org874122a" class="outline-2">
|
||||
<h2 id="org874122a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -544,7 +544,7 @@ The following data stored in the context:
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_distance_rescaled_deriv_e</code></td>
|
||||
<td class="org-left"><code>double[walk_num][4][num][num]</code></td>
|
||||
<td class="org-left"><code>double[walk_num][4][nucl_num][num]</code></td>
|
||||
<td class="org-left">Electron-electron rescaled distances derivatives</td>
|
||||
</tr>
|
||||
|
||||
@ -557,9 +557,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3b5a57b" class="outline-3">
|
||||
<h3 id="org3b5a57b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6b2f1e7" class="outline-3">
|
||||
<h3 id="org6b2f1e7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -634,8 +633,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbaa24b" class="outline-3">
|
||||
<h3 id="orgdbaa24b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4661013" class="outline-3">
|
||||
<h3 id="org4661013"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -647,12 +646,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f63ade" class="outline-4">
|
||||
<h4 id="org1f63ade"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org7f175eb" class="outline-4">
|
||||
<h4 id="org7f175eb"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ea0be5" class="outline-4">
|
||||
<h4 id="org1ea0be5"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org2df3c05" class="outline-4">
|
||||
<h4 id="org2df3c05"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -661,12 +660,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12bae54" class="outline-4">
|
||||
<h4 id="org12bae54"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orga4255ce" class="outline-4">
|
||||
<h4 id="orga4255ce"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fc1574" class="outline-4">
|
||||
<h4 id="org8fc1574"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgdb87648" class="outline-4">
|
||||
<h4 id="orgdb87648"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -710,8 +709,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgeb4d1cb" class="outline-3">
|
||||
<h3 id="orgeb4d1cb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org68aa157" class="outline-3">
|
||||
<h3 id="org68aa157"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -798,8 +797,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62a2215" class="outline-3">
|
||||
<h3 id="org62a2215"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2cbccee" class="outline-3">
|
||||
<h3 id="org2cbccee"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -905,8 +904,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c234e6" class="outline-2">
|
||||
<h2 id="org2c234e6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb675479" class="outline-2">
|
||||
<h2 id="orgb675479"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -919,12 +918,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9bbec7" class="outline-3">
|
||||
<h3 id="orgd9bbec7"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org76f2533" class="outline-3">
|
||||
<h3 id="org76f2533"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org37f7978" class="outline-4">
|
||||
<h4 id="org37f7978"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf12ca7" class="outline-4">
|
||||
<h4 id="orgdf12ca7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -933,10 +932,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a0f226" class="outline-4">
|
||||
<h4 id="org3a0f226"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org638329c" class="outline-4">
|
||||
<h4 id="org638329c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org2bcffcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7c3873" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1032,8 +1031,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b823cf" class="outline-4">
|
||||
<h4 id="org9b823cf"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org8673b98" class="outline-4">
|
||||
<h4 id="org8673b98"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1067,8 +1066,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgafcee98" class="outline-3">
|
||||
<h3 id="orgafcee98"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org95ad6e1" class="outline-3">
|
||||
<h3 id="org95ad6e1"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1086,8 +1085,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10ce374" class="outline-4">
|
||||
<h4 id="org10ce374"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5d2568d" class="outline-4">
|
||||
<h4 id="org5d2568d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1096,10 +1095,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cc4c87" class="outline-4">
|
||||
<h4 id="org1cc4c87"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org080180a" class="outline-4">
|
||||
<h4 id="org080180a"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org97eba3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org503ad8a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1204,8 +1203,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge98ef64" class="outline-4">
|
||||
<h4 id="orge98ef64"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf77bf2c" class="outline-4">
|
||||
<h4 id="orgf77bf2c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1239,8 +1238,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42f35e6" class="outline-3">
|
||||
<h3 id="org42f35e6"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org4bf5565" class="outline-3">
|
||||
<h3 id="org4bf5565"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1252,8 +1251,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5aaed0" class="outline-4">
|
||||
<h4 id="orge5aaed0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb4d9b16" class="outline-4">
|
||||
<h4 id="orgb4d9b16"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1262,10 +1261,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a75963" class="outline-4">
|
||||
<h4 id="org5a75963"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org79ca105" class="outline-4">
|
||||
<h4 id="org79ca105"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org99aef14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc46e526" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1370,8 +1369,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6f1d51" class="outline-4">
|
||||
<h4 id="orgc6f1d51"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org6e6b235" class="outline-4">
|
||||
<h4 id="org6e6b235"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1406,13 +1405,12 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5f81cb1" class="outline-3">
|
||||
<h3 id="org5f81cb1"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org94cecb0" class="outline-3">
|
||||
<h3 id="org94cecb0"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org7cfd703" class="outline-4">
|
||||
<h4 id="org7cfd703"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgb03fece" class="outline-4">
|
||||
<h4 id="orgb03fece"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_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>);
|
||||
@ -1421,10 +1419,10 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org171cbc1" class="outline-4">
|
||||
<h4 id="org171cbc1"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org104dfd7" class="outline-4">
|
||||
<h4 id="org104dfd7"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org9d515cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a93987" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1541,8 +1539,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22fd589" class="outline-4">
|
||||
<h4 id="org22fd589"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org2a45b9d" class="outline-4">
|
||||
<h4 id="org2a45b9d"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1590,8 +1588,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f8f802" class="outline-3">
|
||||
<h3 id="org8f8f802"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgbdce86e" class="outline-3">
|
||||
<h3 id="orgbdce86e"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1609,8 +1607,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge77ad34" class="outline-4">
|
||||
<h4 id="orge77ad34"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org821bdcd" class="outline-4">
|
||||
<h4 id="org821bdcd"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</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_rescaled</span>);
|
||||
@ -1619,10 +1617,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc42fda1" class="outline-4">
|
||||
<h4 id="orgc42fda1"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org90e8eac" class="outline-4">
|
||||
<h4 id="org90e8eac"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org94a17b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9f825fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1754,8 +1752,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7b7d19" class="outline-4">
|
||||
<h4 id="orgb7b7d19"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org5dcd32f" class="outline-4">
|
||||
<h4 id="org5dcd32f"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1803,21 +1801,21 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0bf4046" class="outline-3">
|
||||
<h3 id="org0bf4046"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org13b12c5" class="outline-3">
|
||||
<h3 id="org13b12c5"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
needs to be perturbed with respect to the nuclear coordinates.
|
||||
This data is stored in the <code>en_distance_rescaled_deriv_e</code> tensor. The
|
||||
The first three elements of this three index tensor <code>[4][num][num]</code> gives the
|
||||
The first three elements of this three index tensor <code>[4][nucl_num][elec_num]</code> gives the
|
||||
derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
|
||||
gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85f2bd4" class="outline-4">
|
||||
<h4 id="org85f2bd4"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgf2e0112" class="outline-4">
|
||||
<h4 id="orgf2e0112"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</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_rescaled_deriv_e</span>);
|
||||
@ -1826,10 +1824,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97e3e99" class="outline-4">
|
||||
<h4 id="org97e3e99"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org8c4c23a" class="outline-4">
|
||||
<h4 id="org8c4c23a"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgb7ab50b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0cfa91f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1962,8 +1960,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85e2fb5" class="outline-4">
|
||||
<h4 id="org85e2fb5"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orge17bc97" class="outline-4">
|
||||
<h4 id="orge17bc97"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2018,7 +2016,7 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
@ -311,17 +311,17 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgc349a53">1. Decoding errors</a></li>
|
||||
<li><a href="#orgc6f9384">2. Data structure in context</a></li>
|
||||
<li><a href="#org0354c24">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0133b92">4. Get the error</a></li>
|
||||
<li><a href="#orgc7a0a20">5. Failing</a></li>
|
||||
<li><a href="#org89c05cb">1. Decoding errors</a></li>
|
||||
<li><a href="#orgfc1a260">2. Data structure in context</a></li>
|
||||
<li><a href="#org567f265">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2882517">4. Get the error</a></li>
|
||||
<li><a href="#org45fea62">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc349a53" class="outline-2">
|
||||
<h2 id="orgc349a53"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org89c05cb" class="outline-2">
|
||||
<h2 id="org89c05cb"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
@ -451,8 +451,8 @@ The text strings are extracted from the previous table.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6f9384" class="outline-2">
|
||||
<h2 id="orgc6f9384"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgfc1a260" class="outline-2">
|
||||
<h2 id="orgfc1a260"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
@ -475,8 +475,8 @@ dynamic memory allocation.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0354c24" class="outline-2">
|
||||
<h2 id="org0354c24"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org567f265" class="outline-2">
|
||||
<h2 id="org567f265"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
@ -522,8 +522,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0133b92" class="outline-2">
|
||||
<h2 id="org0133b92"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org2882517" class="outline-2">
|
||||
<h2 id="org2882517"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -564,8 +564,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7a0a20" class="outline-2">
|
||||
<h2 id="orgc7a0a20"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org45fea62" class="outline-2">
|
||||
<h2 id="org45fea62"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -628,7 +628,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
4126
qmckl_jastrow.html
Normal file
4126
qmckl_jastrow.html
Normal file
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge816dda">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org5e546cb">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org8f52e6e">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org4085ae6">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org19b2efa">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgc81a54b">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge816dda" class="outline-2">
|
||||
<h2 id="orge816dda"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org4085ae6" class="outline-2">
|
||||
<h2 id="org4085ae6"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e546cb" class="outline-2">
|
||||
<h2 id="org5e546cb"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org19b2efa" class="outline-2">
|
||||
<h2 id="org19b2efa"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f52e6e" class="outline-2">
|
||||
<h2 id="org8f52e6e"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgc81a54b" class="outline-2">
|
||||
<h2 id="orgc81a54b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Nucleus</title>
|
||||
@ -333,35 +333,35 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org03c468c">1. Context</a>
|
||||
<li><a href="#org7821c69">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org892621b">1.1. Data structure</a></li>
|
||||
<li><a href="#org550b5d7">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbc25f3e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org23830d2">1.4. Test</a></li>
|
||||
<li><a href="#org132d1f3">1.1. Data structure</a></li>
|
||||
<li><a href="#org5662457">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdf4bae3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6937553">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76c4266">2. Computation</a>
|
||||
<li><a href="#orge5e3585">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb5dc4c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org9b27dcd">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4c6e70a">2.1.1. Get</a></li>
|
||||
<li><a href="#org7c92e01">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga105afd">2.1.3. Test</a></li>
|
||||
<li><a href="#orga5a7c8c">2.1.1. Get</a></li>
|
||||
<li><a href="#org4feab52">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgaf6038e">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org262f188">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgba13e54">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6dc7c76">2.2.1. Get</a></li>
|
||||
<li><a href="#org68b049b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc39ced2">2.2.3. Test</a></li>
|
||||
<li><a href="#org8986a1a">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf37b148">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgfb34464">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27ca654">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgcdfc572">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org8e6b005">2.3.1. Get</a></li>
|
||||
<li><a href="#org36a5627">2.3.2. Compute</a></li>
|
||||
<li><a href="#org214d6d1">2.3.3. Test</a></li>
|
||||
<li><a href="#org0b3ac39">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfcfe993">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb294062">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03c468c" class="outline-2">
|
||||
<h2 id="org03c468c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7821c69" class="outline-2">
|
||||
<h2 id="org7821c69"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -463,8 +463,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org892621b" class="outline-3">
|
||||
<h3 id="org892621b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org132d1f3" class="outline-3">
|
||||
<h3 id="org132d1f3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -523,8 +523,8 @@ this mechanism.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org550b5d7" class="outline-3">
|
||||
<h3 id="org550b5d7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5662457" class="outline-3">
|
||||
<h3 id="org5662457"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -538,8 +538,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc25f3e" class="outline-3">
|
||||
<h3 id="orgbc25f3e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdf4bae3" class="outline-3">
|
||||
<h3 id="orgdf4bae3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -574,8 +574,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23830d2" class="outline-3">
|
||||
<h3 id="org23830d2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6937553" class="outline-3">
|
||||
<h3 id="org6937553"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -659,8 +659,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76c4266" class="outline-2">
|
||||
<h2 id="org76c4266"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orge5e3585" class="outline-2">
|
||||
<h2 id="orge5e3585"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -673,12 +673,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb5dc4c" class="outline-3">
|
||||
<h3 id="orgdb5dc4c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org9b27dcd" class="outline-3">
|
||||
<h3 id="org9b27dcd"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org4c6e70a" class="outline-4">
|
||||
<h4 id="org4c6e70a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orga5a7c8c" class="outline-4">
|
||||
<h4 id="orga5a7c8c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_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>);
|
||||
@ -687,10 +687,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c92e01" class="outline-4">
|
||||
<h4 id="org7c92e01"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org4feab52" class="outline-4">
|
||||
<h4 id="org4feab52"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga2023d7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd681dab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -768,8 +768,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga105afd" class="outline-4">
|
||||
<h4 id="orga105afd"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgaf6038e" class="outline-4">
|
||||
<h4 id="orgaf6038e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -789,12 +789,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org262f188" class="outline-3">
|
||||
<h3 id="org262f188"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgba13e54" class="outline-3">
|
||||
<h3 id="orgba13e54"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org6dc7c76" class="outline-4">
|
||||
<h4 id="org6dc7c76"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8986a1a" class="outline-4">
|
||||
<h4 id="org8986a1a"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance_rescaled</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_rescaled</span>);
|
||||
@ -803,10 +803,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68b049b" class="outline-4">
|
||||
<h4 id="org68b049b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf37b148" class="outline-4">
|
||||
<h4 id="orgf37b148"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org096beab" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf8e0de0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -885,8 +885,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc39ced2" class="outline-4">
|
||||
<h4 id="orgc39ced2"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgfb34464" class="outline-4">
|
||||
<h4 id="orgfb34464"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27ca654" class="outline-3">
|
||||
<h3 id="org27ca654"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgcdfc572" class="outline-3">
|
||||
<h3 id="orgcdfc572"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -916,8 +916,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8e6b005" class="outline-4">
|
||||
<h4 id="org8e6b005"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0b3ac39" class="outline-4">
|
||||
<h4 id="org0b3ac39"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
@ -926,10 +926,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36a5627" class="outline-4">
|
||||
<h4 id="org36a5627"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfcfe993" class="outline-4">
|
||||
<h4 id="orgfcfe993"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgfe784a7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23f3d32" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1017,8 +1017,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org214d6d1" class="outline-4">
|
||||
<h4 id="org214d6d1"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb294062" class="outline-4">
|
||||
<h4 id="orgb294062"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1038,7 +1038,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd6956d4">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org90b268f">2. Precision</a></li>
|
||||
<li><a href="#orgddb4f16">3. Range</a></li>
|
||||
<li><a href="#orgc3881ca">4. Helper functions</a></li>
|
||||
<li><a href="#org5ee7c8d">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org5b1716c">2. Precision</a></li>
|
||||
<li><a href="#org34a6065">3. Range</a></li>
|
||||
<li><a href="#org738e324">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd6956d4" class="outline-2">
|
||||
<h2 id="orgd6956d4"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org5ee7c8d" class="outline-2">
|
||||
<h2 id="org5ee7c8d"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
||||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org77c2109" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3b082f0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90b268f" class="outline-2">
|
||||
<h2 id="org90b268f"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org5b1716c" class="outline-2">
|
||||
<h2 id="org5b1716c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
@ -485,8 +485,8 @@ numerical precision in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgddb4f16" class="outline-2">
|
||||
<h2 id="orgddb4f16"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org34a6065" class="outline-2">
|
||||
<h2 id="org34a6065"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
@ -561,8 +561,8 @@ range in a given context.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc3881ca" class="outline-2">
|
||||
<h2 id="orgc3881ca"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org738e324" class="outline-2">
|
||||
<h2 id="org738e324"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
241
qmckl_tests.html
241
qmckl_tests.html
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,20 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6237d12">1. CHBrClF</a>
|
||||
<li><a href="#orgcc87b16">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org47ddb23">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge5ad1a7">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org607b019">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||
<li><a href="#org8d00ced">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org52927ca">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7f99d63">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgf498d8c">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||
<li><a href="#org7c328b4">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga037fba">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#orgea2e50d">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4113d20">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgdfaea8b">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6237d12" class="outline-2">
|
||||
<h2 id="org6237d12"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgcc87b16" class="outline-2">
|
||||
<h2 id="orgcc87b16"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -330,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org47ddb23" class="outline-3">
|
||||
<h3 id="org47ddb23"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org52927ca" class="outline-3">
|
||||
<h3 id="org52927ca"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -361,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5ad1a7" class="outline-3">
|
||||
<h3 id="orge5ad1a7"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org7f99d63" class="outline-3">
|
||||
<h3 id="org7f99d63"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1175,11 +1182,11 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org607b019" class="outline-3">
|
||||
<h3 id="org607b019"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgf498d8c" class="outline-3">
|
||||
<h3 id="orgf498d8c"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8d00ced" class="outline-3">
|
||||
<h3 id="org8d00ced"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7c328b4" class="outline-3">
|
||||
<h3 id="org7c328b4"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -1332,6 +1339,206 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
};
|
||||
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga037fba" class="outline-2">
|
||||
<h2 id="orga037fba"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
Ramon Panades Baruetta. The coordinates and Jastrow coefficients
|
||||
have been taken from his fork of IRPJast. The core electrons are
|
||||
treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</p>
|
||||
|
||||
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-right" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">Number of atoms</td>
|
||||
<td class="org-right">2</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">Number of alpha electrons</td>
|
||||
<td class="org-right">5</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">Number of beta electrons</td>
|
||||
<td class="org-right">5</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">Number of core electrons</td>
|
||||
<td class="org-right">4</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea2e50d" class="outline-3">
|
||||
<h3 id="orgea2e50d"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
N2
|
||||
N 0.000000 0.000000 0.000000
|
||||
N 0.000000 0.000000 2.059801
|
||||
</pre>
|
||||
|
||||
<p>
|
||||
Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_nucl_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_charge</span>[n2_nucl_num] = { 5., 5.};
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_nucl_coord</span>[3][n2_nucl_num] =
|
||||
{ {0.000000, 0.000000 },
|
||||
{0.000000, 0.000000 },
|
||||
{0.000000, 2.059801 } };
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4113d20" class="outline-3">
|
||||
<h3 id="org4113d20"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_elec_up_num</span> ((<span style="color: #228b22;">int64_t</span>) 5)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_elec_dn_num</span> ((<span style="color: #228b22;">int64_t</span>) 5)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_elec_num</span> ((<span style="color: #228b22;">int64_t</span>) 10)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_walk_num</span> ((<span style="color: #228b22;">int64_t</span>) 1)
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_elec_coord</span>[n2_walk_num][n2_elec_num][3] = { {
|
||||
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
|
||||
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
|
||||
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
|
||||
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
|
||||
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
|
||||
{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
|
||||
{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
|
||||
{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
|
||||
{-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
|
||||
{ 0.397978144318712 , -0.254277292595981 , 2.54553335476344}}};
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfaea8b" class="outline-3">
|
||||
<h3 id="orgdfaea8b"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
Ramon Panades Baruetta.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Jastrow related </span>*/
|
||||
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_type_nucl_num</span> ((<span style="color: #228b22;">int64_t</span>) 1)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_aord_num</span> ((<span style="color: #228b22;">int64_t</span>) 5)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_bord_num</span> ((<span style="color: #228b22;">int64_t</span>) 5)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_cord_num</span> ((<span style="color: #228b22;">int64_t</span>) 23)
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">n2_dim_cord_vec</span> ((<span style="color: #228b22;">int64_t</span>) 23)
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n2_type_nucl_vector</span>[n2_nucl_num] = {
|
||||
1,
|
||||
1};
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_aord_vector</span>[n2_aord_num + 1][n2_type_nucl_num] = {
|
||||
{ 0. },
|
||||
{ 0. },
|
||||
{-0.380512},
|
||||
{-0.157996},
|
||||
{-0.031558},
|
||||
{ 0.021512}};
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_bord_vector</span>[n2_bord_num + 1] = {
|
||||
0.5 ,
|
||||
0.15366 ,
|
||||
0.0672262 ,
|
||||
0.02157 ,
|
||||
0.0073096 ,
|
||||
0.002866 };
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_cord_vector</span>[n2_cord_num][n2_type_nucl_num] = {
|
||||
{ 5.717020e-01},
|
||||
{-5.142530e-01},
|
||||
{-5.130430e-01},
|
||||
{ 9.486000e-03},
|
||||
{-4.205000e-03},
|
||||
{ 4.263258e-01},
|
||||
{ 8.288150e-02},
|
||||
{ 5.118600e-03},
|
||||
{-2.997800e-03},
|
||||
{-5.270400e-03},
|
||||
{-7.500000e-05},
|
||||
{-8.301650e-02},
|
||||
{ 1.454340e-02},
|
||||
{ 5.143510e-02},
|
||||
{ 9.250000e-04},
|
||||
{-4.099100e-03},
|
||||
{ 4.327600e-03},
|
||||
{-1.654470e-03},
|
||||
{ 2.614000e-03},
|
||||
{-1.477000e-03},
|
||||
{-1.137000e-03},
|
||||
{-4.010475e-02},
|
||||
{ 6.106710e-03}};
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_cord_vector_full</span>[n2_dim_cord_vec][n2_nucl_num] = {
|
||||
{ 5.717020e-01, 5.717020e-01},
|
||||
{-5.142530e-01, -5.142530e-01},
|
||||
{-5.130430e-01, -5.130430e-01},
|
||||
{ 9.486000e-03, 9.486000e-03},
|
||||
{-4.205000e-03, -4.205000e-03},
|
||||
{ 4.263258e-01, 4.263258e-01},
|
||||
{ 8.288150e-02, 8.288150e-02},
|
||||
{ 5.118600e-03, 5.118600e-03},
|
||||
{-2.997800e-03, -2.997800e-03},
|
||||
{-5.270400e-03, -5.270400e-03},
|
||||
{-7.500000e-05, -7.500000e-05},
|
||||
{-8.301650e-02, -8.301650e-02},
|
||||
{ 1.454340e-02, 1.454340e-02},
|
||||
{ 5.143510e-02, 5.143510e-02},
|
||||
{ 9.250000e-04, 9.250000e-04},
|
||||
{-4.099100e-03, -4.099100e-03},
|
||||
{ 4.327600e-03, 4.327600e-03},
|
||||
{-1.654470e-03, -1.654470e-03},
|
||||
{ 2.614000e-03, 2.614000e-03},
|
||||
{-1.477000e-03, -1.477000e-03},
|
||||
{-1.137000e-03, -1.137000e-03},
|
||||
{-4.010475e-02, -4.010475e-02},
|
||||
{ 6.106710e-03, 6.106710e-03}};
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">n2_lkpm_of_cindex</span>[4][n2_dim_cord_vec] = {
|
||||
{1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
|
||||
{1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
|
||||
{4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
|
||||
{2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
@ -1339,7 +1546,7 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-07-07 Wed 23:26 -->
|
||||
<!-- 2021-07-08 Thu 06:58 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Utility functions</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org13ae9b6">1. Matrix operations</a>
|
||||
<li><a href="#org2bc37ea">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org5c8c5e1">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org0bd797d">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb9652cb">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org6c337c5">1.1.2. C header</a></li>
|
||||
<li><a href="#org1c3b86e">1.1.3. Source</a></li>
|
||||
<li><a href="#orgea9d975">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org04455a1">1.1.2. C header</a></li>
|
||||
<li><a href="#orga46956b">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13ae9b6" class="outline-2">
|
||||
<h2 id="org13ae9b6"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org2bc37ea" class="outline-2">
|
||||
<h2 id="org2bc37ea"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org5c8c5e1" class="outline-3">
|
||||
<h3 id="org5c8c5e1"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org0bd797d" class="outline-3">
|
||||
<h3 id="org0bd797d"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</p>
|
||||
|
||||
<table id="orge362250" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org437a721" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -424,8 +424,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9652cb" class="outline-4">
|
||||
<h4 id="orgb9652cb"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgea9d975" class="outline-4">
|
||||
<h4 id="orgea9d975"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -439,8 +439,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c337c5" class="outline-4">
|
||||
<h4 id="org6c337c5"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org04455a1" class="outline-4">
|
||||
<h4 id="org04455a1"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_transpose</span> (
|
||||
@ -456,8 +456,8 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c3b86e" class="outline-4">
|
||||
<h4 id="org1c3b86e"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga46956b" class="outline-4">
|
||||
<h4 id="orga46956b"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-07-07 Wed 23:26</p>
|
||||
<p class="date">Created: 2021-07-08 Thu 06:58</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user