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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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<!-- 2021-10-11 Mon 20:44 -->
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<!-- 2021-10-11 Mon 22:16 -->
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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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@ -356,7 +356,7 @@ 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: 2021-10-11 Mon 20:44</p>
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<p class="date">Created: 2021-10-11 Mon 22:16</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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<!-- 2021-10-11 Mon 20:44 -->
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<!-- 2021-10-11 Mon 22:16 -->
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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="#org2e096e7">1. Using QMCkl</a></li>
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<li><a href="#org16e3866">2. Developing in QMCkl</a>
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<li><a href="#orgd34b99c">1. Using QMCkl</a></li>
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<li><a href="#orgb727c88">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#orgd6d72ca">2.1. Literate programming</a></li>
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<li><a href="#org62b44a5">2.2. Source code editing</a></li>
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<li><a href="#orgca2f989">2.3. Choice of the programming language</a></li>
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<li><a href="#org36cbdef">2.4. Coding rules</a></li>
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<li><a href="#orgd29817f">2.5. Design of the library</a></li>
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<li><a href="#org0f242cc">2.6. Naming conventions</a></li>
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<li><a href="#org1b8af5a">2.7. Application programming interface</a></li>
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<li><a href="#org46e4833">2.8. Global state</a></li>
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<li><a href="#org665407b">2.9. Headers</a></li>
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<li><a href="#orgea8ede3">2.10. Low-level functions</a></li>
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<li><a href="#org3ef9a32">2.11. High-level functions</a></li>
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<li><a href="#orgda39c30">2.12. Numerical precision</a></li>
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<li><a href="#org8890077">2.13. Algorithms</a></li>
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<li><a href="#orgc48b0eb">2.1. Literate programming</a></li>
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<li><a href="#orga0ac592">2.2. Source code editing</a></li>
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<li><a href="#org49c4e8f">2.3. Choice of the programming language</a></li>
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<li><a href="#orgaad634d">2.4. Coding rules</a></li>
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<li><a href="#orgf184293">2.5. Design of the library</a></li>
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<li><a href="#org46c8771">2.6. Naming conventions</a></li>
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<li><a href="#orgb347296">2.7. Application programming interface</a></li>
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<li><a href="#org7b2457a">2.8. Global state</a></li>
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<li><a href="#org100df1b">2.9. Headers</a></li>
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<li><a href="#orga5a037e">2.10. Low-level functions</a></li>
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<li><a href="#org361f2bd">2.11. High-level functions</a></li>
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<li><a href="#orge880178">2.12. Numerical precision</a></li>
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<li><a href="#orgb973903">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-org2e096e7" class="outline-2">
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<h2 id="org2e096e7"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgd34b99c" class="outline-2">
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<h2 id="orgd34b99c"><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-org16e3866" class="outline-2">
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<h2 id="org16e3866"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-orgb727c88" class="outline-2">
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<h2 id="orgb727c88"><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-orgd6d72ca" class="outline-3">
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<h3 id="orgd6d72ca"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-orgc48b0eb" class="outline-3">
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<h3 id="orgc48b0eb"><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-org62b44a5" class="outline-3">
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<h3 id="org62b44a5"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orga0ac592" class="outline-3">
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<h3 id="orga0ac592"><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-orgca2f989" class="outline-3">
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<h3 id="orgca2f989"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org49c4e8f" class="outline-3">
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<h3 id="org49c4e8f"><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-org36cbdef" class="outline-3">
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<h3 id="org36cbdef"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgaad634d" class="outline-3">
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<h3 id="orgaad634d"><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-orgd29817f" class="outline-3">
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<h3 id="orgd29817f"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orgf184293" class="outline-3">
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<h3 id="orgf184293"><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-org0f242cc" class="outline-3">
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<h3 id="org0f242cc"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org46c8771" class="outline-3">
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<h3 id="org46c8771"><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-org1b8af5a" class="outline-3">
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<h3 id="org1b8af5a"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-orgb347296" class="outline-3">
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<h3 id="orgb347296"><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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<div id="outline-container-org46e4833" class="outline-3">
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<h3 id="org46e4833"><span class="section-number-3">2.8</span> Global state</h3>
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<div id="outline-container-org7b2457a" class="outline-3">
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<h3 id="org7b2457a"><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="org9fa097b">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="orgcc38f7d">=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-org665407b" class="outline-3">
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<h3 id="org665407b"><span class="section-number-3">2.9</span> Headers</h3>
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<div id="outline-container-org100df1b" class="outline-3">
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<h3 id="org100df1b"><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-orgea8ede3" class="outline-3">
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<h3 id="orgea8ede3"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orga5a037e" class="outline-3">
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<h3 id="orga5a037e"><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="#org9fa097b"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orgcc38f7d"><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-org3ef9a32" class="outline-3">
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<h3 id="org3ef9a32"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org361f2bd" class="outline-3">
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<h3 id="org361f2bd"><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="#org9fa097b"><code>context</code></a> variable.
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the <a href="#orgcc38f7d"><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-orgda39c30" class="outline-3">
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<h3 id="orgda39c30"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-orge880178" class="outline-3">
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<h3 id="orge880178"><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>
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The number of bits of precision required for a function should be
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given as an input of low-level computational functions. This input
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will be used to define the values of the different thresholds that
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might be used to avoid computing unnecessary noise. High-level
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functions will use the precision specified in the <a href="#org9fa097b"><code>context</code></a>
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functions will use the precision specified in the <a href="#orgcc38f7d"><code>context</code></a>
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variable.
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</p>
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</div>
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</div>
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<div id="outline-container-org8890077" class="outline-3">
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<h3 id="org8890077"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-orgb973903" class="outline-3">
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<h3 id="orgb973903"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
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<p>
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Reducing the scaling of an algorithm usually implies also reducing
|
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@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
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</div>
|
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<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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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260
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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<!-- 2021-10-11 Mon 20:44 -->
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<!-- 2021-10-11 Mon 22:16 -->
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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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@ -333,71 +333,71 @@ 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="#org6291f3a">1. Context</a>
|
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<li><a href="#org15cf662">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6b00bd3">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdaac84b">1.2. Access functions</a></li>
|
||||
<li><a href="#org8aa2802">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgce5c158">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org3a1bde5">1.1. Data structure</a></li>
|
||||
<li><a href="#org5c89b56">1.2. Access functions</a></li>
|
||||
<li><a href="#org51a4f8f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3279ee6">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org266ab2f">2. Radial part</a>
|
||||
<li><a href="#org86c3c9c">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org034efbd">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org045d8d0">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org964fe5d">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org4cf5927">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orge486765">2.5. Computation of primitives</a>
|
||||
<li><a href="#org4758f50">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#orgc0a4674">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org729d411">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org24d397d">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orgc48dc14">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#orgfaa6f16">2.5.1. Get</a></li>
|
||||
<li><a href="#org0d5aa85">2.5.2. Provide</a></li>
|
||||
<li><a href="#org578d5a9">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgb0f3595">2.5.4. Test</a></li>
|
||||
<li><a href="#orgfc27787">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#org5fa636f">2.5.1. Get</a></li>
|
||||
<li><a href="#org473d755">2.5.2. Provide</a></li>
|
||||
<li><a href="#org0acbca4">2.5.3. Compute</a></li>
|
||||
<li><a href="#org907a513">2.5.4. Test</a></li>
|
||||
<li><a href="#org04511b8">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1199d4b">2.6. Computation of shells</a>
|
||||
<li><a href="#org6805733">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#org40ffc8d">2.6.1. Get</a></li>
|
||||
<li><a href="#orgf994567">2.6.2. Provide</a></li>
|
||||
<li><a href="#org870c35f">2.6.3. Compute</a></li>
|
||||
<li><a href="#org4babc6b">2.6.4. Test</a></li>
|
||||
<li><a href="#org1af155f">2.6.1. Get</a></li>
|
||||
<li><a href="#org2c79a81">2.6.2. Provide</a></li>
|
||||
<li><a href="#orgc17555f">2.6.3. Compute</a></li>
|
||||
<li><a href="#org6b34660">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa7f0f6">3. Polynomial part</a>
|
||||
<li><a href="#org1b1ddb2">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgaaf9789">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org601b86f">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgda6ff78">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8126427">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgcbd601a">3.1.3. Source</a></li>
|
||||
<li><a href="#org4dde7d0">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgce2a7fb">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orga60ff87">3.1.6. Test</a></li>
|
||||
<li><a href="#org802f511">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4cb26eb">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgf543036">3.1.3. Source</a></li>
|
||||
<li><a href="#org95e6a19">3.1.4. C interface</a></li>
|
||||
<li><a href="#org960961d">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgc172a45">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8e899f">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org9e48073">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org6b888bd">3.2.1. Requirements</a></li>
|
||||
<li><a href="#orgf25409c">3.2.2. C Header</a></li>
|
||||
<li><a href="#org62d78fd">3.2.3. Source</a></li>
|
||||
<li><a href="#org3737147">3.2.4. C interface</a></li>
|
||||
<li><a href="#org971f5de">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgd4128f4">3.2.6. Test</a></li>
|
||||
<li><a href="#org87e3f63">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org86d39fe">3.2.2. C Header</a></li>
|
||||
<li><a href="#org75fc93d">3.2.3. Source</a></li>
|
||||
<li><a href="#org3cee66e">3.2.4. C interface</a></li>
|
||||
<li><a href="#orgcd7d66b">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org63870a1">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaca2d68">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org25d5efa">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org2fe6578">4.0.1. Get</a></li>
|
||||
<li><a href="#orgd117520">4.0.2. Provide</a></li>
|
||||
<li><a href="#orgbf86fdf">4.0.3. Compute</a></li>
|
||||
<li><a href="#orgcfa6211">4.0.4. Test</a></li>
|
||||
<li><a href="#org0718c80">4.0.1. Get</a></li>
|
||||
<li><a href="#org5696d00">4.0.2. Provide</a></li>
|
||||
<li><a href="#orge138891">4.0.3. Compute</a></li>
|
||||
<li><a href="#org8991c47">4.0.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -406,8 +406,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6291f3a" class="outline-2">
|
||||
<h2 id="org6291f3a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org15cf662" class="outline-2">
|
||||
<h2 id="org15cf662"><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:
|
||||
@ -679,8 +679,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b00bd3" class="outline-3">
|
||||
<h3 id="org6b00bd3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3a1bde5" class="outline-3">
|
||||
<h3 id="org3a1bde5"><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> {
|
||||
@ -753,8 +753,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaac84b" class="outline-3">
|
||||
<h3 id="orgdaac84b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5c89b56" class="outline-3">
|
||||
<h3 id="org5c89b56"><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
|
||||
@ -768,8 +768,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8aa2802" class="outline-3">
|
||||
<h3 id="org8aa2802"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org51a4f8f" class="outline-3">
|
||||
<h3 id="org51a4f8f"><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
|
||||
@ -807,20 +807,20 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce5c158" class="outline-3">
|
||||
<h3 id="orgce5c158"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org3279ee6" class="outline-3">
|
||||
<h3 id="org3279ee6"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org266ab2f" class="outline-2">
|
||||
<h2 id="org266ab2f"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org86c3c9c" class="outline-2">
|
||||
<h2 id="org86c3c9c"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org034efbd" class="outline-3">
|
||||
<h3 id="org034efbd"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-org4758f50" class="outline-3">
|
||||
<h3 id="org4758f50"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
</div>
|
||||
<div id="outline-container-org045d8d0" class="outline-3">
|
||||
<h3 id="org045d8d0"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgc0a4674" class="outline-3">
|
||||
<h3 id="orgc0a4674"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1052,18 +1052,18 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org964fe5d" class="outline-3">
|
||||
<h3 id="org964fe5d"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
<div id="outline-container-org729d411" class="outline-3">
|
||||
<h3 id="org729d411"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org4cf5927" class="outline-3">
|
||||
<h3 id="org4cf5927"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
<div id="outline-container-org24d397d" class="outline-3">
|
||||
<h3 id="org24d397d"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
</div>
|
||||
<div id="outline-container-orge486765" class="outline-3">
|
||||
<h3 id="orge486765"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orgc48dc14" class="outline-3">
|
||||
<h3 id="orgc48dc14"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-orgfaa6f16" class="outline-4">
|
||||
<h4 id="orgfaa6f16"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org5fa636f" class="outline-4">
|
||||
<h4 id="org5fa636f"><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_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>);
|
||||
@ -1072,14 +1072,14 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d5aa85" class="outline-4">
|
||||
<h4 id="org0d5aa85"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-org473d755" class="outline-4">
|
||||
<h4 id="org473d755"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org578d5a9" class="outline-4">
|
||||
<h4 id="org578d5a9"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-org0acbca4" class="outline-4">
|
||||
<h4 id="org0acbca4"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org2922c5a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org980031b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1213,12 +1213,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0f3595" class="outline-4">
|
||||
<h4 id="orgb0f3595"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-org907a513" class="outline-4">
|
||||
<h4 id="org907a513"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc27787" class="outline-4">
|
||||
<h4 id="orgfc27787"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-org04511b8" class="outline-4">
|
||||
<h4 id="org04511b8"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div class="outline-text-4" id="text-2-5-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">// <span style="color: #b22222;">j : electrons</span>
|
||||
@ -1252,12 +1252,12 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1199d4b" class="outline-3">
|
||||
<h3 id="org1199d4b"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-org6805733" class="outline-3">
|
||||
<h3 id="org6805733"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
</div>
|
||||
<div id="outline-container-org40ffc8d" class="outline-4">
|
||||
<h4 id="org40ffc8d"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org1af155f" class="outline-4">
|
||||
<h4 id="org1af155f"><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_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>);
|
||||
@ -1266,14 +1266,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf994567" class="outline-4">
|
||||
<h4 id="orgf994567"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-org2c79a81" class="outline-4">
|
||||
<h4 id="org2c79a81"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org870c35f" class="outline-4">
|
||||
<h4 id="org870c35f"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc17555f" class="outline-4">
|
||||
<h4 id="orgc17555f"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="orgb32980a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org41606b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1494,14 +1494,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4babc6b" class="outline-4">
|
||||
<h4 id="org4babc6b"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-org6b34660" class="outline-4">
|
||||
<h4 id="org6b34660"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa7f0f6" class="outline-2">
|
||||
<h2 id="orgaa7f0f6"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org1b1ddb2" class="outline-2">
|
||||
<h2 id="org1b1ddb2"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -1521,8 +1521,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaaf9789" class="outline-3">
|
||||
<h3 id="orgaaf9789"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org601b86f" class="outline-3">
|
||||
<h3 id="org601b86f"><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>
|
||||
@ -1534,7 +1534,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org2a09331" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc6a3503" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1592,8 +1592,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda6ff78" class="outline-4">
|
||||
<h4 id="orgda6ff78"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org802f511" class="outline-4">
|
||||
<h4 id="org802f511"><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>
|
||||
@ -1606,8 +1606,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8126427" class="outline-4">
|
||||
<h4 id="org8126427"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org4cb26eb" class="outline-4">
|
||||
<h4 id="org4cb26eb"><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> (
|
||||
@ -1622,8 +1622,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbd601a" class="outline-4">
|
||||
<h4 id="orgcbd601a"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf543036" class="outline-4">
|
||||
<h4 id="orgf543036"><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>
|
||||
@ -1674,15 +1674,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dde7d0" class="outline-4">
|
||||
<h4 id="org4dde7d0"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org95e6a19" class="outline-4">
|
||||
<h4 id="org95e6a19"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgce2a7fb" class="outline-4">
|
||||
<h4 id="orgce2a7fb"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org960961d" class="outline-4">
|
||||
<h4 id="org960961d"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga60ff87" class="outline-4">
|
||||
<h4 id="orga60ff87"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgc172a45" class="outline-4">
|
||||
<h4 id="orgc172a45"><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)
|
||||
@ -1733,8 +1733,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8e899f" class="outline-3">
|
||||
<h3 id="orga8e899f"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org9e48073" class="outline-3">
|
||||
<h3 id="org9e48073"><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 \(\mathbf{R}_i\)
|
||||
@ -1779,7 +1779,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org7163235" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org84762d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1858,8 +1858,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b888bd" class="outline-4">
|
||||
<h4 id="org6b888bd"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org87e3f63" class="outline-4">
|
||||
<h4 id="org87e3f63"><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>
|
||||
@ -1884,8 +1884,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf25409c" class="outline-4">
|
||||
<h4 id="orgf25409c"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org86d39fe" class="outline-4">
|
||||
<h4 id="org86d39fe"><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> (
|
||||
@ -1903,8 +1903,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62d78fd" class="outline-4">
|
||||
<h4 id="org62d78fd"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-org75fc93d" class="outline-4">
|
||||
<h4 id="org75fc93d"><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>
|
||||
@ -2038,16 +2038,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3737147" class="outline-4">
|
||||
<h4 id="org3737147"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org3cee66e" class="outline-4">
|
||||
<h4 id="org3cee66e"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org971f5de" class="outline-4">
|
||||
<h4 id="org971f5de"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgcd7d66b" class="outline-4">
|
||||
<h4 id="orgcd7d66b"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4128f4" class="outline-4">
|
||||
<h4 id="orgd4128f4"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org63870a1" class="outline-4">
|
||||
<h4 id="org63870a1"><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)
|
||||
@ -2152,12 +2152,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaca2d68" class="outline-2">
|
||||
<h2 id="orgaca2d68"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org25d5efa" class="outline-2">
|
||||
<h2 id="org25d5efa"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2fe6578" class="outline-4">
|
||||
<h4 id="org2fe6578"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-org0718c80" class="outline-4">
|
||||
<h4 id="org0718c80"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-4-0-1">
|
||||
<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_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;">ao_vgl</span>);
|
||||
@ -2166,14 +2166,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd117520" class="outline-4">
|
||||
<h4 id="orgd117520"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-org5696d00" class="outline-4">
|
||||
<h4 id="org5696d00"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf86fdf" class="outline-4">
|
||||
<h4 id="orgbf86fdf"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-orge138891" class="outline-4">
|
||||
<h4 id="orge138891"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="org87db496" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4cb067f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2438,14 +2438,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfa6211" class="outline-4">
|
||||
<h4 id="orgcfa6211"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-org8991c47" class="outline-4">
|
||||
<h4 id="org8991c47"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS 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="#org59f714d">1. Matrix operations</a>
|
||||
<li><a href="#orgff4f5a3">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orge8a910d">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#org7f17619">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3dc5e80">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdc6741e">1.1.2. C header</a></li>
|
||||
<li><a href="#orga8da1d6">1.1.3. Source</a></li>
|
||||
<li><a href="#orgb1d0012">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org55e6ccd">1.1.2. C header</a></li>
|
||||
<li><a href="#org82c99af">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,19 +348,19 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org59f714d" class="outline-2">
|
||||
<h2 id="org59f714d"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgff4f5a3" class="outline-2">
|
||||
<h2 id="orgff4f5a3"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orge8a910d" class="outline-3">
|
||||
<h3 id="orge8a910d"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org7f17619" class="outline-3">
|
||||
<h3 id="org7f17619"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Matrix multiply l\(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\) using Fortran <code>matmul</code> function.
|
||||
TODO: Add description about the external library dependence.
|
||||
</p>
|
||||
|
||||
<table id="org98d4222" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb07bf0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -474,8 +474,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dc5e80" class="outline-4">
|
||||
<h4 id="org3dc5e80"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb1d0012" class="outline-4">
|
||||
<h4 id="orgb1d0012"><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>
|
||||
@ -492,8 +492,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc6741e" class="outline-4">
|
||||
<h4 id="orgdc6741e"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org55e6ccd" class="outline-4">
|
||||
<h4 id="org55e6ccd"><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_dgemm</span> (
|
||||
@ -517,8 +517,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga8da1d6" class="outline-4">
|
||||
<h4 id="orga8da1d6"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org82c99af" class="outline-4">
|
||||
<h4 id="org82c99af"><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_dgemm_f</span><span style="color: #000000; background-color: #ffffff;">(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -617,7 +617,7 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#org7cd14ad">1. Context handling</a>
|
||||
<li><a href="#org1252169">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgff3a92a">1.1. Data structure</a></li>
|
||||
<li><a href="#org826c7dd">1.2. Creation</a></li>
|
||||
<li><a href="#orgac90318">1.3. Locking</a></li>
|
||||
<li><a href="#org1c3f443">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org89a8505">1.5. Destroy</a></li>
|
||||
<li><a href="#org3e17f77">1.1. Data structure</a></li>
|
||||
<li><a href="#org64c11e3">1.2. Creation</a></li>
|
||||
<li><a href="#org6092adc">1.3. Locking</a></li>
|
||||
<li><a href="#org79d4170">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org15b34a4">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cd14ad" class="outline-2">
|
||||
<h2 id="org7cd14ad"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org1252169" class="outline-2">
|
||||
<h2 id="org1252169"><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="org742050f"><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="orgf5b80cb"><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-orgff3a92a" class="outline-3">
|
||||
<h3 id="orgff3a92a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3e17f77" class="outline-3">
|
||||
<h3 id="org3e17f77"><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="#org826c7dd">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org89a8505">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org1c3f443">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org64c11e3">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org15b34a4">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org79d4170">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-org826c7dd" class="outline-3">
|
||||
<h3 id="org826c7dd"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org64c11e3" class="outline-3">
|
||||
<h3 id="org64c11e3"><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-orgac90318" class="outline-3">
|
||||
<h3 id="orgac90318"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org6092adc" class="outline-3">
|
||||
<h3 id="org6092adc"><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-org1c3f443" class="outline-3">
|
||||
<h3 id="org1c3f443"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org79d4170" class="outline-3">
|
||||
<h3 id="org79d4170"><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-org89a8505" class="outline-3">
|
||||
<h3 id="org89a8505"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org15b34a4" class="outline-3">
|
||||
<h3 id="org15b34a4"><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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#org2d9a0d0">1. Squared distance</a>
|
||||
<li><a href="#orgec9bf21">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa59730">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgea3d180">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org61f0884">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org18b969a">1.1.2. C header</a></li>
|
||||
<li><a href="#orgde356d4">1.1.3. Source</a></li>
|
||||
<li><a href="#org08ed596">1.1.4. Performance</a></li>
|
||||
<li><a href="#org66337ee">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org6d9a644">1.1.2. C header</a></li>
|
||||
<li><a href="#org581ed0f">1.1.3. Source</a></li>
|
||||
<li><a href="#org8830aa9">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1d0d40d">2. Distance</a>
|
||||
<li><a href="#orgb4d56ce">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3e911f6">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org3555e05">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4921c0d">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge472f36">2.1.2. C header</a></li>
|
||||
<li><a href="#org07af81b">2.1.3. Source</a></li>
|
||||
<li><a href="#org8789cfc">2.1.4. Performance</a></li>
|
||||
<li><a href="#org4718fef">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge812206">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdab171e">2.1.3. Source</a></li>
|
||||
<li><a href="#orgdd432f0">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org92acad6">3. Rescaled Distance</a>
|
||||
<li><a href="#orgf2980b5">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9a7dc4">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org5fade53">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3c94123">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org31b509a">3.1.2. C header</a></li>
|
||||
<li><a href="#org4e2db1c">3.1.3. Source</a></li>
|
||||
<li><a href="#orgec02583">3.1.4. Performance</a></li>
|
||||
<li><a href="#org1265026">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd98daf1">3.1.2. C header</a></li>
|
||||
<li><a href="#org130a5f4">3.1.3. Source</a></li>
|
||||
<li><a href="#org513a8ff">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdb33a53">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org8475994">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org9b75d54">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#org14fd250">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbd5fb30">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org7ef1855">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb719f0e">4.1.3. Source</a></li>
|
||||
<li><a href="#org00e8f2d">4.1.4. Performance</a></li>
|
||||
<li><a href="#org2088fc2">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb92c215">4.1.2. C header</a></li>
|
||||
<li><a href="#org45ccb04">4.1.3. Source</a></li>
|
||||
<li><a href="#org37edf28">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-org2d9a0d0" class="outline-2">
|
||||
<h2 id="org2d9a0d0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgec9bf21" class="outline-2">
|
||||
<h2 id="orgec9bf21"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgfa59730" class="outline-3">
|
||||
<h3 id="orgfa59730"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgea3d180" class="outline-3">
|
||||
<h3 id="orgea3d180"><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="org68fcdfc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0018c94" 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-org61f0884" class="outline-4">
|
||||
<h4 id="org61f0884"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org66337ee" class="outline-4">
|
||||
<h4 id="org66337ee"><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-org18b969a" class="outline-4">
|
||||
<h4 id="org18b969a"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6d9a644" class="outline-4">
|
||||
<h4 id="org6d9a644"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_sq</span> (
|
||||
@ -536,8 +536,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde356d4" class="outline-4">
|
||||
<h4 id="orgde356d4"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org581ed0f" class="outline-4">
|
||||
<h4 id="org581ed0f"><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-org08ed596" class="outline-4">
|
||||
<h4 id="org08ed596"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8830aa9" class="outline-4">
|
||||
<h4 id="org8830aa9"><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-org1d0d40d" class="outline-2">
|
||||
<h2 id="org1d0d40d"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgb4d56ce" class="outline-2">
|
||||
<h2 id="orgb4d56ce"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3e911f6" class="outline-3">
|
||||
<h3 id="org3e911f6"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org3555e05" class="outline-3">
|
||||
<h3 id="org3555e05"><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="org1fec05f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1cb57a4" 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-org4921c0d" class="outline-4">
|
||||
<h4 id="org4921c0d"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4718fef" class="outline-4">
|
||||
<h4 id="org4718fef"><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-orge472f36" class="outline-4">
|
||||
<h4 id="orge472f36"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge812206" class="outline-4">
|
||||
<h4 id="orge812206"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -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-org07af81b" class="outline-4">
|
||||
<h4 id="org07af81b"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdab171e" class="outline-4">
|
||||
<h4 id="orgdab171e"><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-org8789cfc" class="outline-4">
|
||||
<h4 id="org8789cfc"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdd432f0" class="outline-4">
|
||||
<h4 id="orgdd432f0"><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-org92acad6" class="outline-2">
|
||||
<h2 id="org92acad6"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgf2980b5" class="outline-2">
|
||||
<h2 id="orgf2980b5"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf9a7dc4" class="outline-3">
|
||||
<h3 id="orgf9a7dc4"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org5fade53" class="outline-3">
|
||||
<h3 id="org5fade53"><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="orge6cc5e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ee2951" 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-org3c94123" class="outline-4">
|
||||
<h4 id="org3c94123"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1265026" class="outline-4">
|
||||
<h4 id="org1265026"><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-org31b509a" class="outline-4">
|
||||
<h4 id="org31b509a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd98daf1" class="outline-4">
|
||||
<h4 id="orgd98daf1"><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</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-org4e2db1c" class="outline-4">
|
||||
<h4 id="org4e2db1c"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org130a5f4" class="outline-4">
|
||||
<h4 id="org130a5f4"><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>
|
||||
@ -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-orgec02583" class="outline-4">
|
||||
<h4 id="orgec02583"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org513a8ff" class="outline-4">
|
||||
<h4 id="org513a8ff"><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-orgdb33a53" class="outline-2">
|
||||
<h2 id="orgdb33a53"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org8475994" class="outline-2">
|
||||
<h2 id="org8475994"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9b75d54" class="outline-3">
|
||||
<h3 id="org9b75d54"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org14fd250" class="outline-3">
|
||||
<h3 id="org14fd250"><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="org8b7133a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e3789d" 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-orgbd5fb30" class="outline-4">
|
||||
<h4 id="orgbd5fb30"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2088fc2" class="outline-4">
|
||||
<h4 id="org2088fc2"><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-org7ef1855" class="outline-4">
|
||||
<h4 id="org7ef1855"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb92c215" class="outline-4">
|
||||
<h4 id="orgb92c215"><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-orgb719f0e" class="outline-4">
|
||||
<h4 id="orgb719f0e"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-org45ccb04" class="outline-4">
|
||||
<h4 id="org45ccb04"><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-org00e8f2d" class="outline-4">
|
||||
<h4 id="org00e8f2d"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org37edf28" class="outline-4">
|
||||
<h4 id="org37edf28"><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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#org659b6cf">1. Context</a>
|
||||
<li><a href="#org334f0d5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org51c52a8">1.1. Data structure</a></li>
|
||||
<li><a href="#orge23bb49">1.2. Access functions</a>
|
||||
<li><a href="#orgdbe0d95">1.1. Data structure</a></li>
|
||||
<li><a href="#org501b862">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org045ad48">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgeb7d949">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgf7fe9c1">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org7703fab">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org34022de">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org7d3b49f">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org015be6b">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orge32ebae">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5ef140e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org801ec03">1.4. Test</a></li>
|
||||
<li><a href="#orgaf22738">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org54f90d3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdf8de77">2. Computation</a>
|
||||
<li><a href="#orgf63bb7e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3f416b0">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org56fc716">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2ed5ad6">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd9d5100">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3212afb">2.1.3. Test</a></li>
|
||||
<li><a href="#org4f081b0">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd6f0382">2.1.2. Compute</a></li>
|
||||
<li><a href="#org3314933">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf1464fb">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orge39aee7">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdeea3f9">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfc2f362">2.2.2. Compute</a></li>
|
||||
<li><a href="#org17b294f">2.2.3. Test</a></li>
|
||||
<li><a href="#orgdd94c21">2.2.1. Get</a></li>
|
||||
<li><a href="#orgae10482">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd681c99">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org60457a5">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org86fc7b9">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgcb508f3">2.3.1. Get</a></li>
|
||||
<li><a href="#org2fac6b7">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1a35a24">2.3.3. Test</a></li>
|
||||
<li><a href="#org1654c7e">2.3.1. Get</a></li>
|
||||
<li><a href="#org7736cf3">2.3.2. Compute</a></li>
|
||||
<li><a href="#org69f2ad6">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc267027">2.4. Electron-nucleus distances</a>
|
||||
<li><a href="#org09626f3">2.4. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org01c97d7">2.4.1. Get</a></li>
|
||||
<li><a href="#orgc9f39cd">2.4.2. Compute</a></li>
|
||||
<li><a href="#org509fe5c">2.4.3. Test</a></li>
|
||||
<li><a href="#orgd9b5e16">2.4.1. Get</a></li>
|
||||
<li><a href="#orga290b8f">2.4.2. Compute</a></li>
|
||||
<li><a href="#org94c7866">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org25fa759">2.5. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgfed3cee">2.5. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7fb9c1">2.5.1. Get</a></li>
|
||||
<li><a href="#orgf854027">2.5.2. Compute</a></li>
|
||||
<li><a href="#org619a72e">2.5.3. Test</a></li>
|
||||
<li><a href="#orge7bdeed">2.5.1. Get</a></li>
|
||||
<li><a href="#orgc9ab0e5">2.5.2. Compute</a></li>
|
||||
<li><a href="#org67f34f3">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0eaaa07">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org0ac27ab">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgd622f19">2.6.1. Get</a></li>
|
||||
<li><a href="#orgf3e08a0">2.6.2. Compute</a></li>
|
||||
<li><a href="#org1acc7a6">2.6.3. Test</a></li>
|
||||
<li><a href="#org5152bb3">2.6.1. Get</a></li>
|
||||
<li><a href="#orgd7d1407">2.6.2. Compute</a></li>
|
||||
<li><a href="#org5e5d373">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-org659b6cf" class="outline-2">
|
||||
<h2 id="org659b6cf"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org334f0d5" class="outline-2">
|
||||
<h2 id="org334f0d5"><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:
|
||||
@ -557,8 +557,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org51c52a8" class="outline-3">
|
||||
<h3 id="org51c52a8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgdbe0d95" class="outline-3">
|
||||
<h3 id="orgdbe0d95"><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> {
|
||||
@ -633,8 +633,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge23bb49" class="outline-3">
|
||||
<h3 id="orge23bb49"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org501b862" class="outline-3">
|
||||
<h3 id="org501b862"><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
|
||||
@ -646,12 +646,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org045ad48" class="outline-4">
|
||||
<h4 id="org045ad48"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org34022de" class="outline-4">
|
||||
<h4 id="org34022de"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb7d949" class="outline-4">
|
||||
<h4 id="orgeb7d949"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org7d3b49f" class="outline-4">
|
||||
<h4 id="org7d3b49f"><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
|
||||
@ -660,12 +660,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7fe9c1" class="outline-4">
|
||||
<h4 id="orgf7fe9c1"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org015be6b" class="outline-4">
|
||||
<h4 id="org015be6b"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7703fab" class="outline-4">
|
||||
<h4 id="org7703fab"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orge32ebae" class="outline-4">
|
||||
<h4 id="orge32ebae"><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
|
||||
@ -709,8 +709,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5ef140e" class="outline-3">
|
||||
<h3 id="org5ef140e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgaf22738" class="outline-3">
|
||||
<h3 id="orgaf22738"><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
|
||||
@ -797,8 +797,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org801ec03" class="outline-3">
|
||||
<h3 id="org801ec03"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org54f90d3" class="outline-3">
|
||||
<h3 id="org54f90d3"><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>*/
|
||||
@ -904,8 +904,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf8de77" class="outline-2">
|
||||
<h2 id="orgdf8de77"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgf63bb7e" class="outline-2">
|
||||
<h2 id="orgf63bb7e"><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
|
||||
@ -918,12 +918,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f416b0" class="outline-3">
|
||||
<h3 id="org3f416b0"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org56fc716" class="outline-3">
|
||||
<h3 id="org56fc716"><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-org2ed5ad6" class="outline-4">
|
||||
<h4 id="org2ed5ad6"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org4f081b0" class="outline-4">
|
||||
<h4 id="org4f081b0"><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>);
|
||||
@ -932,10 +932,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9d5100" class="outline-4">
|
||||
<h4 id="orgd9d5100"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd6f0382" class="outline-4">
|
||||
<h4 id="orgd6f0382"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org3d351e7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7535b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1031,8 +1031,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3212afb" class="outline-4">
|
||||
<h4 id="org3212afb"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org3314933" class="outline-4">
|
||||
<h4 id="org3314933"><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>));
|
||||
@ -1066,8 +1066,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1464fb" class="outline-3">
|
||||
<h3 id="orgf1464fb"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orge39aee7" class="outline-3">
|
||||
<h3 id="orge39aee7"><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
|
||||
@ -1085,8 +1085,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeea3f9" class="outline-4">
|
||||
<h4 id="orgdeea3f9"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgdd94c21" class="outline-4">
|
||||
<h4 id="orgdd94c21"><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>);
|
||||
@ -1095,10 +1095,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc2f362" class="outline-4">
|
||||
<h4 id="orgfc2f362"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgae10482" class="outline-4">
|
||||
<h4 id="orgae10482"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org279c7cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8925190" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1203,8 +1203,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17b294f" class="outline-4">
|
||||
<h4 id="org17b294f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd681c99" class="outline-4">
|
||||
<h4 id="orgd681c99"><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>));
|
||||
@ -1238,8 +1238,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60457a5" class="outline-3">
|
||||
<h3 id="org60457a5"><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-org86fc7b9" class="outline-3">
|
||||
<h3 id="org86fc7b9"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1251,8 +1251,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb508f3" class="outline-4">
|
||||
<h4 id="orgcb508f3"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1654c7e" class="outline-4">
|
||||
<h4 id="org1654c7e"><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>);
|
||||
@ -1261,10 +1261,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fac6b7" class="outline-4">
|
||||
<h4 id="org2fac6b7"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org7736cf3" class="outline-4">
|
||||
<h4 id="org7736cf3"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgc1f544d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e4cbbc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1369,8 +1369,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a35a24" class="outline-4">
|
||||
<h4 id="org1a35a24"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org69f2ad6" class="outline-4">
|
||||
<h4 id="org69f2ad6"><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>));
|
||||
@ -1405,12 +1405,12 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc267027" class="outline-3">
|
||||
<h3 id="orgc267027"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org09626f3" class="outline-3">
|
||||
<h3 id="org09626f3"><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-org01c97d7" class="outline-4">
|
||||
<h4 id="org01c97d7"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd9b5e16" class="outline-4">
|
||||
<h4 id="orgd9b5e16"><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>);
|
||||
@ -1419,10 +1419,10 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9f39cd" class="outline-4">
|
||||
<h4 id="orgc9f39cd"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orga290b8f" class="outline-4">
|
||||
<h4 id="orga290b8f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org93be45d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5db4968" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1539,8 +1539,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org509fe5c" class="outline-4">
|
||||
<h4 id="org509fe5c"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org94c7866" class="outline-4">
|
||||
<h4 id="org94c7866"><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">
|
||||
@ -1588,8 +1588,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25fa759" class="outline-3">
|
||||
<h3 id="org25fa759"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgfed3cee" class="outline-3">
|
||||
<h3 id="orgfed3cee"><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
|
||||
@ -1607,8 +1607,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7fb9c1" class="outline-4">
|
||||
<h4 id="orgb7fb9c1"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orge7bdeed" class="outline-4">
|
||||
<h4 id="orge7bdeed"><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>);
|
||||
@ -1617,10 +1617,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf854027" class="outline-4">
|
||||
<h4 id="orgf854027"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc9ab0e5" class="outline-4">
|
||||
<h4 id="orgc9ab0e5"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgcddcdce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc43fab4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1752,8 +1752,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org619a72e" class="outline-4">
|
||||
<h4 id="org619a72e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org67f34f3" class="outline-4">
|
||||
<h4 id="org67f34f3"><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">
|
||||
@ -1801,8 +1801,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0eaaa07" class="outline-3">
|
||||
<h3 id="org0eaaa07"><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-org0ac27ab" class="outline-3">
|
||||
<h3 id="org0ac27ab"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1814,8 +1814,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd622f19" class="outline-4">
|
||||
<h4 id="orgd622f19"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org5152bb3" class="outline-4">
|
||||
<h4 id="org5152bb3"><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>);
|
||||
@ -1824,10 +1824,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3e08a0" class="outline-4">
|
||||
<h4 id="orgf3e08a0"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd7d1407" class="outline-4">
|
||||
<h4 id="orgd7d1407"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgb1242da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org04a3979" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1960,8 +1960,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1acc7a6" class="outline-4">
|
||||
<h4 id="org1acc7a6"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org5e5d373" class="outline-4">
|
||||
<h4 id="org5e5d373"><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">
|
||||
@ -2016,7 +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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#org490175b">1. Decoding errors</a></li>
|
||||
<li><a href="#org6a8680a">2. Data structure in context</a></li>
|
||||
<li><a href="#org0aa69ee">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org909e7f5">4. Get the error</a></li>
|
||||
<li><a href="#org27684b4">5. Failing</a></li>
|
||||
<li><a href="#org85748f6">1. Decoding errors</a></li>
|
||||
<li><a href="#org8b59d0b">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc255e72">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org430f9dd">4. Get the error</a></li>
|
||||
<li><a href="#org27c2473">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org490175b" class="outline-2">
|
||||
<h2 id="org490175b"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org85748f6" class="outline-2">
|
||||
<h2 id="org85748f6"><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-org6a8680a" class="outline-2">
|
||||
<h2 id="org6a8680a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org8b59d0b" class="outline-2">
|
||||
<h2 id="org8b59d0b"><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-org0aa69ee" class="outline-2">
|
||||
<h2 id="org0aa69ee"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgc255e72" class="outline-2">
|
||||
<h2 id="orgc255e72"><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-org909e7f5" class="outline-2">
|
||||
<h2 id="org909e7f5"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org430f9dd" class="outline-2">
|
||||
<h2 id="org430f9dd"><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-org27684b4" class="outline-2">
|
||||
<h2 id="org27684b4"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org27c2473" class="outline-2">
|
||||
<h2 id="org27c2473"><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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
@ -333,100 +333,100 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org39309e4">1. Context</a>
|
||||
<li><a href="#orgdad3348">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org72c48cc">1.1. Data structure</a></li>
|
||||
<li><a href="#org9eaae65">1.2. Access functions</a></li>
|
||||
<li><a href="#orgfd45acb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd8e70ea">1.4. Test</a></li>
|
||||
<li><a href="#orgeb3417f">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc47ee25">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbea9f8f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org040b9ea">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org44dc463">2. Computation</a>
|
||||
<li><a href="#org3efa06a">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgfad526a">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org816ef81">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4413eba">2.1.1. Get</a></li>
|
||||
<li><a href="#org7885638">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4d126f8">2.1.3. Test</a></li>
|
||||
<li><a href="#org00950dc">2.1.1. Get</a></li>
|
||||
<li><a href="#orgea1d2fa">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgae9e2c5">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2460d55">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org3b7f289">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org1bcace2">2.2.1. Get</a></li>
|
||||
<li><a href="#org77010b1">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9dfa702">2.2.3. Test</a></li>
|
||||
<li><a href="#org8cd7e47">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfe370a2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8c4f2a5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d0bef9">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org6479fba">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgda8ee96">2.3.1. Get</a></li>
|
||||
<li><a href="#org2257cd8">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0e25f69">2.3.3. Test</a></li>
|
||||
<li><a href="#org91a6cae">2.3.1. Get</a></li>
|
||||
<li><a href="#orgefc5c8b">2.3.2. Compute</a></li>
|
||||
<li><a href="#org978cbc3">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29b1239">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgf3e885b">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org23a4eaa">2.4.1. Get</a></li>
|
||||
<li><a href="#orga06e37e">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0edc237">2.4.3. Test</a></li>
|
||||
<li><a href="#org2d72486">2.4.1. Get</a></li>
|
||||
<li><a href="#orgaea5bd3">2.4.2. Compute</a></li>
|
||||
<li><a href="#org38ed4b7">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b99943">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org57e73a4">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org63462b0">2.5.1. Get</a></li>
|
||||
<li><a href="#orgd828dce">2.5.2. Compute</a></li>
|
||||
<li><a href="#org6d59a6e">2.5.3. Test</a></li>
|
||||
<li><a href="#org758e3a3">2.5.1. Get</a></li>
|
||||
<li><a href="#orgaac4003">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgbdd4842">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdac20dc">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org5c084cc">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org42975f9">2.6.1. Get</a></li>
|
||||
<li><a href="#orgda13055">2.6.2. Compute</a></li>
|
||||
<li><a href="#org1bba13d">2.6.3. Test</a></li>
|
||||
<li><a href="#org1cd0692">2.6.1. Get</a></li>
|
||||
<li><a href="#orgea3abdf">2.6.2. Compute</a></li>
|
||||
<li><a href="#org6a00674">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa02e84">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgf6b3672">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf53932c">2.7.1. Get</a></li>
|
||||
<li><a href="#orgb432449">2.7.2. Compute</a></li>
|
||||
<li><a href="#org44696c8">2.7.3. Test</a></li>
|
||||
<li><a href="#org0a4f8aa">2.7.1. Get</a></li>
|
||||
<li><a href="#org1f80496">2.7.2. Compute</a></li>
|
||||
<li><a href="#org952a1e2">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6e6a17f">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org7fd841a">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orga326a89">2.8.1. Get</a></li>
|
||||
<li><a href="#orgc4461b6">2.8.2. Compute</a></li>
|
||||
<li><a href="#org6fafa40">2.8.3. Test</a></li>
|
||||
<li><a href="#org7c81e50">2.8.1. Get</a></li>
|
||||
<li><a href="#org4c330dc">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgc96022f">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1460967">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgc63b33e">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org2e3463d">2.9.1. Get</a></li>
|
||||
<li><a href="#org9b8a8b9">2.9.2. Compute</a></li>
|
||||
<li><a href="#org22bcc43">2.9.3. Test</a></li>
|
||||
<li><a href="#org4945243">2.9.1. Get</a></li>
|
||||
<li><a href="#org9995ddc">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgee09dad">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa17fe6">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orge86b14f">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga13533e">2.10.1. Get</a></li>
|
||||
<li><a href="#org93d8ca8">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgee25c07">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org9137b97">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org74e7703">2.10.5. Test</a></li>
|
||||
<li><a href="#orga9ed06b">2.10.1. Get</a></li>
|
||||
<li><a href="#org05bd533">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org46e26bc">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org7ee2ee3">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org3a47d5a">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d0d31e">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org7ac95fe">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org12b7375">2.11.1. Get</a></li>
|
||||
<li><a href="#orgd7f86e9">2.11.2. Compute</a></li>
|
||||
<li><a href="#orga189ec1">2.11.3. Test</a></li>
|
||||
<li><a href="#org221566f">2.11.1. Get</a></li>
|
||||
<li><a href="#org8e0df89">2.11.2. Compute</a></li>
|
||||
<li><a href="#org4d3e89f">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64ea971">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org54bc13d">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgf3815a1">2.12.1. Get</a></li>
|
||||
<li><a href="#org632d2dd">2.12.2. Compute</a></li>
|
||||
<li><a href="#orgaf5e0a4">2.12.3. Test</a></li>
|
||||
<li><a href="#org6174a72">2.12.1. Get</a></li>
|
||||
<li><a href="#org9d4662b">2.12.2. Compute</a></li>
|
||||
<li><a href="#org2064782">2.12.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39309e4" class="outline-2">
|
||||
<h2 id="org39309e4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdad3348" class="outline-2">
|
||||
<h2 id="orgdad3348"><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:
|
||||
</p>
|
||||
|
||||
<table id="orgb35e25f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8031a72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -734,7 +734,7 @@ For H2O we have the following data:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org9434deb"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org8a8beb9"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
@ -884,8 +884,8 @@ For H2O we have the following data:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72c48cc" class="outline-3">
|
||||
<h3 id="org72c48cc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgeb3417f" class="outline-3">
|
||||
<h3 id="orgeb3417f"><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_jastrow_struct</span>{
|
||||
@ -972,8 +972,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eaae65" class="outline-3">
|
||||
<h3 id="org9eaae65"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc47ee25" class="outline-3">
|
||||
<h3 id="orgc47ee25"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -993,8 +993,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd45acb" class="outline-3">
|
||||
<h3 id="orgfd45acb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbea9f8f" class="outline-3">
|
||||
<h3 id="orgbea9f8f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -1020,8 +1020,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8e70ea" class="outline-3">
|
||||
<h3 id="orgd8e70ea"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org040b9ea" class="outline-3">
|
||||
<h3 id="org040b9ea"><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>*/
|
||||
@ -1196,8 +1196,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44dc463" class="outline-2">
|
||||
<h2 id="org44dc463"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3efa06a" class="outline-2">
|
||||
<h2 id="org3efa06a"><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
|
||||
@ -1210,8 +1210,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfad526a" class="outline-3">
|
||||
<h3 id="orgfad526a"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org816ef81" class="outline-3">
|
||||
<h3 id="org816ef81"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1226,8 +1226,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4413eba" class="outline-4">
|
||||
<h4 id="org4413eba"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org00950dc" class="outline-4">
|
||||
<h4 id="org00950dc"><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_jastrow_asymp_jasb</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;">asymp_jasb</span>);
|
||||
@ -1236,10 +1236,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7885638" class="outline-4">
|
||||
<h4 id="org7885638"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgea1d2fa" class="outline-4">
|
||||
<h4 id="orgea1d2fa"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org8cd38e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6a43cf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1344,8 +1344,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4d126f8" class="outline-4">
|
||||
<h4 id="org4d126f8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgae9e2c5" class="outline-4">
|
||||
<h4 id="orgae9e2c5"><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>));
|
||||
@ -1397,8 +1397,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2460d55" class="outline-3">
|
||||
<h3 id="org2460d55"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org3b7f289" class="outline-3">
|
||||
<h3 id="org3b7f289"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1413,8 +1413,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1bcace2" class="outline-4">
|
||||
<h4 id="org1bcace2"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8cd7e47" class="outline-4">
|
||||
<h4 id="org8cd7e47"><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_jastrow_factor_ee</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;">factor_ee</span>);
|
||||
@ -1423,10 +1423,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77010b1" class="outline-4">
|
||||
<h4 id="org77010b1"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfe370a2" class="outline-4">
|
||||
<h4 id="orgfe370a2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgad7c98e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8baa926" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1593,8 +1593,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9dfa702" class="outline-4">
|
||||
<h4 id="org9dfa702"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org8c4f2a5" class="outline-4">
|
||||
<h4 id="org8c4f2a5"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1612,8 +1612,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d0bef9" class="outline-3">
|
||||
<h3 id="org6d0bef9"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org6479fba" class="outline-3">
|
||||
<h3 id="org6479fba"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1628,8 +1628,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgda8ee96" class="outline-4">
|
||||
<h4 id="orgda8ee96"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org91a6cae" class="outline-4">
|
||||
<h4 id="org91a6cae"><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_jastrow_factor_ee_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;">factor_ee_deriv_e</span>);
|
||||
@ -1638,10 +1638,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2257cd8" class="outline-4">
|
||||
<h4 id="org2257cd8"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgefc5c8b" class="outline-4">
|
||||
<h4 id="orgefc5c8b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orga98213a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org57bcc83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0e25f69" class="outline-4">
|
||||
<h4 id="org0e25f69"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org978cbc3" class="outline-4">
|
||||
<h4 id="org978cbc3"><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;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1871,8 +1871,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29b1239" class="outline-3">
|
||||
<h3 id="org29b1239"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgf3e885b" class="outline-3">
|
||||
<h3 id="orgf3e885b"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1887,8 +1887,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org23a4eaa" class="outline-4">
|
||||
<h4 id="org23a4eaa"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2d72486" class="outline-4">
|
||||
<h4 id="org2d72486"><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_jastrow_factor_en</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;">factor_en</span>);
|
||||
@ -1897,10 +1897,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga06e37e" class="outline-4">
|
||||
<h4 id="orga06e37e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaea5bd3" class="outline-4">
|
||||
<h4 id="orgaea5bd3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org44fea8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70df518" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2074,8 +2074,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0edc237" class="outline-4">
|
||||
<h4 id="org0edc237"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org38ed4b7" class="outline-4">
|
||||
<h4 id="org38ed4b7"><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">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2093,8 +2093,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b99943" class="outline-3">
|
||||
<h3 id="org7b99943"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org57e73a4" class="outline-3">
|
||||
<h3 id="org57e73a4"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2107,8 +2107,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63462b0" class="outline-4">
|
||||
<h4 id="org63462b0"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org758e3a3" class="outline-4">
|
||||
<h4 id="org758e3a3"><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_jastrow_factor_en_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;">factor_en_deriv_e</span>);
|
||||
@ -2117,10 +2117,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd828dce" class="outline-4">
|
||||
<h4 id="orgd828dce"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgaac4003" class="outline-4">
|
||||
<h4 id="orgaac4003"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgc843e3c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8128a16" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6d59a6e" class="outline-4">
|
||||
<h4 id="org6d59a6e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgbdd4842" class="outline-4">
|
||||
<h4 id="orgbdd4842"><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">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2356,8 +2356,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdac20dc" class="outline-3">
|
||||
<h3 id="orgdac20dc"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org5c084cc" class="outline-3">
|
||||
<h3 id="org5c084cc"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2375,8 +2375,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42975f9" class="outline-4">
|
||||
<h4 id="org42975f9"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org1cd0692" class="outline-4">
|
||||
<h4 id="org1cd0692"><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_jastrow_een_rescaled_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</span>);
|
||||
@ -2385,10 +2385,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda13055" class="outline-4">
|
||||
<h4 id="orgda13055"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgea3abdf" class="outline-4">
|
||||
<h4 id="orgea3abdf"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org9756bcf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org278ada9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2554,8 +2554,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bba13d" class="outline-4">
|
||||
<h4 id="org1bba13d"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org6a00674" class="outline-4">
|
||||
<h4 id="org6a00674"><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"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -2578,8 +2578,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa02e84" class="outline-3">
|
||||
<h3 id="orgaa02e84"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgf6b3672" class="outline-3">
|
||||
<h3 id="orgf6b3672"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2594,8 +2594,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf53932c" class="outline-4">
|
||||
<h4 id="orgf53932c"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org0a4f8aa" class="outline-4">
|
||||
<h4 id="org0a4f8aa"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e_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</span>);
|
||||
@ -2604,10 +2604,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb432449" class="outline-4">
|
||||
<h4 id="orgb432449"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org1f80496" class="outline-4">
|
||||
<h4 id="org1f80496"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org91b5972" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2c63dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org44696c8" class="outline-4">
|
||||
<h4 id="org44696c8"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org952a1e2" class="outline-4">
|
||||
<h4 id="org952a1e2"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2807,8 +2807,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e6a17f" class="outline-3">
|
||||
<h3 id="org6e6a17f"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org7fd841a" class="outline-3">
|
||||
<h3 id="org7fd841a"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2826,8 +2826,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga326a89" class="outline-4">
|
||||
<h4 id="orga326a89"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org7c81e50" class="outline-4">
|
||||
<h4 id="org7c81e50"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n</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>);
|
||||
@ -2836,10 +2836,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4461b6" class="outline-4">
|
||||
<h4 id="orgc4461b6"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org4c330dc" class="outline-4">
|
||||
<h4 id="org4c330dc"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org80c1b5b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1584e8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2995,8 +2995,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fafa40" class="outline-4">
|
||||
<h4 id="org6fafa40"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgc96022f" class="outline-4">
|
||||
<h4 id="orgc96022f"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<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>));
|
||||
@ -3018,8 +3018,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1460967" class="outline-3">
|
||||
<h3 id="org1460967"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgc63b33e" class="outline-3">
|
||||
<h3 id="orgc63b33e"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3028,8 +3028,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2e3463d" class="outline-4">
|
||||
<h4 id="org2e3463d"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org4945243" class="outline-4">
|
||||
<h4 id="org4945243"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n_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</span>);
|
||||
@ -3038,10 +3038,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b8a8b9" class="outline-4">
|
||||
<h4 id="org9b8a8b9"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org9995ddc" class="outline-4">
|
||||
<h4 id="org9995ddc"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="orga22ba51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb7d1715" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3243,8 +3243,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22bcc43" class="outline-4">
|
||||
<h4 id="org22bcc43"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgee09dad" class="outline-4">
|
||||
<h4 id="orgee09dad"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<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>));
|
||||
@ -3266,8 +3266,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa17fe6" class="outline-3">
|
||||
<h3 id="orgfa17fe6"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orge86b14f" class="outline-3">
|
||||
<h3 id="orge86b14f"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3276,8 +3276,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga13533e" class="outline-4">
|
||||
<h4 id="orga13533e"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-orga9ed06b" class="outline-4">
|
||||
<h4 id="orga9ed06b"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3288,10 +3288,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93d8ca8" class="outline-4">
|
||||
<h4 id="org93d8ca8"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org05bd533" class="outline-4">
|
||||
<h4 id="org05bd533"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-2">
|
||||
<table id="orgb49fecc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org93098b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3381,10 +3381,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgee25c07" class="outline-4">
|
||||
<h4 id="orgee25c07"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org46e26bc" class="outline-4">
|
||||
<h4 id="org46e26bc"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-3">
|
||||
<table id="orga7d7c3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge8c3b7c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3510,10 +3510,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9137b97" class="outline-4">
|
||||
<h4 id="org9137b97"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org7ee2ee3" class="outline-4">
|
||||
<h4 id="org7ee2ee3"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-4">
|
||||
<table id="orge0bb330" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgba79c38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3623,8 +3623,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org74e7703" class="outline-4">
|
||||
<h4 id="org74e7703"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org3a47d5a" class="outline-4">
|
||||
<h4 id="org3a47d5a"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3636,8 +3636,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d0d31e" class="outline-3">
|
||||
<h3 id="org8d0d31e"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org7ac95fe" class="outline-3">
|
||||
<h3 id="org7ac95fe"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -3649,8 +3649,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12b7375" class="outline-4">
|
||||
<h4 id="org12b7375"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org221566f" class="outline-4">
|
||||
<h4 id="org221566f"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een</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;">factor_een</span>);
|
||||
@ -3659,10 +3659,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7f86e9" class="outline-4">
|
||||
<h4 id="orgd7f86e9"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org8e0df89" class="outline-4">
|
||||
<h4 id="org8e0df89"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="org8ec19c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgff60809" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga189ec1" class="outline-4">
|
||||
<h4 id="orga189ec1"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-org4d3e89f" class="outline-4">
|
||||
<h4 id="org4d3e89f"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -3867,8 +3867,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64ea971" class="outline-3">
|
||||
<h3 id="org64ea971"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org54bc13d" class="outline-3">
|
||||
<h3 id="org54bc13d"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -3880,8 +3880,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3815a1" class="outline-4">
|
||||
<h4 id="orgf3815a1"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org6174a72" class="outline-4">
|
||||
<h4 id="org6174a72"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een_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;">factor_een_deriv_e</span>);
|
||||
@ -3890,10 +3890,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org632d2dd" class="outline-4">
|
||||
<h4 id="org632d2dd"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org9d4662b" class="outline-4">
|
||||
<h4 id="org9d4662b"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org57de270" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcb1ec0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaf5e0a4" class="outline-4">
|
||||
<h4 id="orgaf5e0a4"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org2064782" class="outline-4">
|
||||
<h4 id="org2064782"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4138,7 +4138,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:17</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#orgbde811a">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgcf8e2fe">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5f50e01">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org043d62e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7214008">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org9e074d0">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbde811a" class="outline-2">
|
||||
<h2 id="orgbde811a"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org043d62e" class="outline-2">
|
||||
<h2 id="org043d62e"><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-orgcf8e2fe" class="outline-2">
|
||||
<h2 id="orgcf8e2fe"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org7214008" class="outline-2">
|
||||
<h2 id="org7214008"><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-org5f50e01" class="outline-2">
|
||||
<h2 id="org5f50e01"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org9e074d0" class="outline-2">
|
||||
<h2 id="org9e074d0"><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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</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="#org5f432b3">1. Context</a>
|
||||
<li><a href="#org69cf157">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org40ee14c">1.1. Data structure</a></li>
|
||||
<li><a href="#orge6b495e">1.2. Access functions</a></li>
|
||||
<li><a href="#org4a96882">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org39c0107">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf258969">1.2. Access functions</a></li>
|
||||
<li><a href="#org831574d">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3af511a">2. Computation</a>
|
||||
<li><a href="#org81472a7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgecb3ab1">2.1. Computation of MOs</a>
|
||||
<li><a href="#org59289b8">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org1eb29be">2.1.1. Get</a></li>
|
||||
<li><a href="#org16caf83">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5f75411">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgaebd899">2.1.4. Test</a></li>
|
||||
<li><a href="#org11ec679">2.1.1. Get</a></li>
|
||||
<li><a href="#org545b7df">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc10261e">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3d1ea6c">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f432b3" class="outline-2">
|
||||
<h2 id="org5f432b3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org69cf157" class="outline-2">
|
||||
<h2 id="org69cf157"><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:
|
||||
@ -402,8 +402,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org40ee14c" class="outline-3">
|
||||
<h3 id="org40ee14c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org39c0107" class="outline-3">
|
||||
<h3 id="org39c0107"><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_mo_basis_struct</span> {
|
||||
@ -431,8 +431,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6b495e" class="outline-3">
|
||||
<h3 id="orge6b495e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf258969" class="outline-3">
|
||||
<h3 id="orgf258969"><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
|
||||
@ -446,8 +446,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a96882" class="outline-3">
|
||||
<h3 id="org4a96882"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org831574d" class="outline-3">
|
||||
<h3 id="org831574d"><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
|
||||
@ -469,16 +469,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3af511a" class="outline-2">
|
||||
<h2 id="org3af511a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org81472a7" class="outline-2">
|
||||
<h2 id="org81472a7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgecb3ab1" class="outline-3">
|
||||
<h3 id="orgecb3ab1"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org59289b8" class="outline-3">
|
||||
<h3 id="org59289b8"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org1eb29be" class="outline-4">
|
||||
<h4 id="org1eb29be"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org11ec679" class="outline-4">
|
||||
<h4 id="org11ec679"><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_mo_basis_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;">mo_vgl</span>);
|
||||
@ -487,14 +487,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16caf83" class="outline-4">
|
||||
<h4 id="org16caf83"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org545b7df" class="outline-4">
|
||||
<h4 id="org545b7df"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f75411" class="outline-4">
|
||||
<h4 id="org5f75411"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc10261e" class="outline-4">
|
||||
<h4 id="orgc10261e"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb6c4e24" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org774f444" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -666,15 +666,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgaebd899" class="outline-4">
|
||||
<h4 id="orgaebd899"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org3d1ea6c" class="outline-4">
|
||||
<h4 id="org3d1ea6c"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#org8d00d4c">1. Context</a>
|
||||
<li><a href="#orgda047b5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org077f7d6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc302f58">1.2. Access functions</a></li>
|
||||
<li><a href="#org7c2093b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org904004d">1.4. Test</a></li>
|
||||
<li><a href="#org3fd6857">1.1. Data structure</a></li>
|
||||
<li><a href="#org8c2804c">1.2. Access functions</a></li>
|
||||
<li><a href="#orgea49a04">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org950f17d">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org075146c">2. Computation</a>
|
||||
<li><a href="#orgab0b083">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org555a574">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org997f3c6">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org78ca7fe">2.1.1. Get</a></li>
|
||||
<li><a href="#orge40c76a">2.1.2. Compute</a></li>
|
||||
<li><a href="#org6bbb0ef">2.1.3. Test</a></li>
|
||||
<li><a href="#org750fcd5">2.1.1. Get</a></li>
|
||||
<li><a href="#org1ddda91">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcee40ff">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50106d2">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org9a91144">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3f421cb">2.2.1. Get</a></li>
|
||||
<li><a href="#org6a2df89">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9fad9c0">2.2.3. Test</a></li>
|
||||
<li><a href="#orgfa6b27f">2.2.1. Get</a></li>
|
||||
<li><a href="#org92875bf">2.2.2. Compute</a></li>
|
||||
<li><a href="#org0fc2b48">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf41c40b">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orga6b36ab">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org75154f0">2.3.1. Get</a></li>
|
||||
<li><a href="#org5914a3b">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge5093bb">2.3.3. Test</a></li>
|
||||
<li><a href="#org3a980cf">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd81f9be">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4098462">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-org8d00d4c" class="outline-2">
|
||||
<h2 id="org8d00d4c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgda047b5" class="outline-2">
|
||||
<h2 id="orgda047b5"><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-org077f7d6" class="outline-3">
|
||||
<h3 id="org077f7d6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3fd6857" class="outline-3">
|
||||
<h3 id="org3fd6857"><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-orgc302f58" class="outline-3">
|
||||
<h3 id="orgc302f58"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org8c2804c" class="outline-3">
|
||||
<h3 id="org8c2804c"><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-org7c2093b" class="outline-3">
|
||||
<h3 id="org7c2093b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgea49a04" class="outline-3">
|
||||
<h3 id="orgea49a04"><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-org904004d" class="outline-3">
|
||||
<h3 id="org904004d"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org950f17d" class="outline-3">
|
||||
<h3 id="org950f17d"><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-org075146c" class="outline-2">
|
||||
<h2 id="org075146c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgab0b083" class="outline-2">
|
||||
<h2 id="orgab0b083"><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-org555a574" class="outline-3">
|
||||
<h3 id="org555a574"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org997f3c6" class="outline-3">
|
||||
<h3 id="org997f3c6"><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-org78ca7fe" class="outline-4">
|
||||
<h4 id="org78ca7fe"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org750fcd5" class="outline-4">
|
||||
<h4 id="org750fcd5"><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-orge40c76a" class="outline-4">
|
||||
<h4 id="orge40c76a"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org1ddda91" class="outline-4">
|
||||
<h4 id="org1ddda91"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgab8b3bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c842da" 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-org6bbb0ef" class="outline-4">
|
||||
<h4 id="org6bbb0ef"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgcee40ff" class="outline-4">
|
||||
<h4 id="orgcee40ff"><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-org50106d2" class="outline-3">
|
||||
<h3 id="org50106d2"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org9a91144" class="outline-3">
|
||||
<h3 id="org9a91144"><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-org3f421cb" class="outline-4">
|
||||
<h4 id="org3f421cb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgfa6b27f" class="outline-4">
|
||||
<h4 id="orgfa6b27f"><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-org6a2df89" class="outline-4">
|
||||
<h4 id="org6a2df89"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org92875bf" class="outline-4">
|
||||
<h4 id="org92875bf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc19d512" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgde321df" 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-org9fad9c0" class="outline-4">
|
||||
<h4 id="org9fad9c0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org0fc2b48" class="outline-4">
|
||||
<h4 id="org0fc2b48"><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-orgf41c40b" class="outline-3">
|
||||
<h3 id="orgf41c40b"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orga6b36ab" class="outline-3">
|
||||
<h3 id="orga6b36ab"><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-org75154f0" class="outline-4">
|
||||
<h4 id="org75154f0"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org3a980cf" class="outline-4">
|
||||
<h4 id="org3a980cf"><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-org5914a3b" class="outline-4">
|
||||
<h4 id="org5914a3b"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd81f9be" class="outline-4">
|
||||
<h4 id="orgd81f9be"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9d75751" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6315c03" 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-orge5093bb" class="outline-4">
|
||||
<h4 id="orge5093bb"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org4098462" class="outline-4">
|
||||
<h4 id="org4098462"><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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#org307d034">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org29a3b96">2. Precision</a></li>
|
||||
<li><a href="#orgd828496">3. Range</a></li>
|
||||
<li><a href="#org696344f">4. Helper functions</a></li>
|
||||
<li><a href="#org64a5a72">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org8e3629f">2. Precision</a></li>
|
||||
<li><a href="#orgdae72ad">3. Range</a></li>
|
||||
<li><a href="#org94697dc">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org307d034" class="outline-2">
|
||||
<h2 id="org307d034"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org64a5a72" class="outline-2">
|
||||
<h2 id="org64a5a72"><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="orgb272b73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99d4e83" 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-org29a3b96" class="outline-2">
|
||||
<h2 id="org29a3b96"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org8e3629f" class="outline-2">
|
||||
<h2 id="org8e3629f"><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-orgd828496" class="outline-2">
|
||||
<h2 id="orgd828496"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgdae72ad" class="outline-2">
|
||||
<h2 id="orgdae72ad"><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-org696344f" class="outline-2">
|
||||
<h2 id="org696344f"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org94697dc" class="outline-2">
|
||||
<h2 id="org94697dc"><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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:17 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6eeab92">1. Headers</a></li>
|
||||
<li><a href="#org2e5e04e">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgc788340">1. Headers</a></li>
|
||||
<li><a href="#org284dcc3">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org82511b9">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org7edd956">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6a49088">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc43c660">2.1.2. C header</a></li>
|
||||
<li><a href="#org9e11560">2.1.3. C source</a></li>
|
||||
<li><a href="#orgb758062">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgc9deba4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb7a6c0e">2.1.2. C header</a></li>
|
||||
<li><a href="#orgbfce6ce">2.1.3. C source</a></li>
|
||||
<li><a href="#orgdb425a8">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga7dd8c6">3. Woodbury 2x2</a>
|
||||
<li><a href="#org5240e36">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org513adba">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org414588f">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbb45992">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org949231c">3.1.2. C header</a></li>
|
||||
<li><a href="#org12275f8">3.1.3. C source</a></li>
|
||||
<li><a href="#orgaef2c0f">3.1.4. Performance</a></li>
|
||||
<li><a href="#orga7acb0f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org21a17d7">3.1.2. C header</a></li>
|
||||
<li><a href="#orge092896">3.1.3. C source</a></li>
|
||||
<li><a href="#org9829dd9">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdbf030a">4. Woodbury 3x3</a>
|
||||
<li><a href="#org0d20cd4">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org9b18e46">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org2f1924e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd201138">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org8160085">4.1.2. C header</a></li>
|
||||
<li><a href="#org0593eb8">4.1.3. C source</a></li>
|
||||
<li><a href="#org4646a2f">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org9882967">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org099d757">4.1.2. C header</a></li>
|
||||
<li><a href="#org31b801a">4.1.3. C source</a></li>
|
||||
<li><a href="#org6aa0d80">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4183f02">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org58354d8">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org527450d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgc36065d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org331f1f1">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org220163b">5.1.2. C header</a></li>
|
||||
<li><a href="#org911bdf8">5.1.3. C source</a></li>
|
||||
<li><a href="#org14d482e">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org3b770de">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfa4ca2c">5.1.2. C header</a></li>
|
||||
<li><a href="#orgde68397">5.1.3. C source</a></li>
|
||||
<li><a href="#org8bd6caf">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24638f5">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org4321107">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org30ad321">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orge7a3b26">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7541094">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdeab01e">6.1.2. C header</a></li>
|
||||
<li><a href="#orgd4d2905">6.1.3. C source</a></li>
|
||||
<li><a href="#orgb68c6e4">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org5f3b685">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org233f8c6">6.1.2. C header</a></li>
|
||||
<li><a href="#orgc14b570">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf1239ee">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93f537f">7. Helper Functions</a>
|
||||
<li><a href="#orgcca3849">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4ecb1b4">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org92ee5c8">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge547846">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org9fddbde">7.1.2. C header</a></li>
|
||||
<li><a href="#orgaf61811">7.1.3. C source</a></li>
|
||||
<li><a href="#orgc86c1de">7.1.4. Performance</a></li>
|
||||
<li><a href="#org15335d8">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org7caed66">7.1.2. C header</a></li>
|
||||
<li><a href="#orgc89c190">7.1.3. C source</a></li>
|
||||
<li><a href="#orga47f476">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgce23429">8. End of files</a></li>
|
||||
<li><a href="#org2be78ee">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6eeab92" class="outline-2">
|
||||
<h2 id="org6eeab92"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgc788340" class="outline-2">
|
||||
<h2 id="orgc788340"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e5e04e" class="outline-2">
|
||||
<h2 id="org2e5e04e"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org284dcc3" class="outline-2">
|
||||
<h2 id="org284dcc3"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org82511b9" class="outline-3">
|
||||
<h3 id="org82511b9"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org7edd956" class="outline-3">
|
||||
<h3 id="org7edd956"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
@ -473,7 +473,7 @@ the update is applied as usual and the kernel exits with return code \texttt{QMC
|
||||
If \(1+v_j^TS^{-1}u_j \leq \epsilon\) the update is rejected and the kernel exits with return code \texttt{QMCKL_FAILURE}.
|
||||
</p>
|
||||
|
||||
<table id="org811f11a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20639b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -538,8 +538,8 @@ If \(1+v_j^TS^{-1}u_j \leq \epsilon\) the update is rejected and the kernel exit
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a49088" class="outline-4">
|
||||
<h4 id="org6a49088"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc9deba4" class="outline-4">
|
||||
<h4 id="orgc9deba4"><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>
|
||||
@ -553,8 +553,8 @@ If \(1+v_j^TS^{-1}u_j \leq \epsilon\) the update is rejected and the kernel exit
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc43c660" class="outline-4">
|
||||
<h4 id="orgc43c660"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb7a6c0e" class="outline-4">
|
||||
<h4 id="orgb7a6c0e"><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_sherman_morrison</span> (
|
||||
@ -570,8 +570,8 @@ If \(1+v_j^TS^{-1}u_j \leq \epsilon\) the update is rejected and the kernel exit
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e11560" class="outline-4">
|
||||
<h4 id="org9e11560"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgbfce6ce" class="outline-4">
|
||||
<h4 id="orgbfce6ce"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -634,8 +634,8 @@ If \(1+v_j^TS^{-1}u_j \leq \epsilon\) the update is rejected and the kernel exit
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb758062" class="outline-4">
|
||||
<h4 id="orgb758062"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdb425a8" class="outline-4">
|
||||
<h4 id="orgdb425a8"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
@ -647,12 +647,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7dd8c6" class="outline-2">
|
||||
<h2 id="orga7dd8c6"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org5240e36" class="outline-2">
|
||||
<h2 id="org5240e36"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org513adba" class="outline-3">
|
||||
<h3 id="org513adba"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org414588f" class="outline-3">
|
||||
<h3 id="org414588f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
@ -670,7 +670,7 @@ where
|
||||
</p>
|
||||
|
||||
|
||||
<table id="org51590bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge42ad76" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -728,8 +728,8 @@ where
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb45992" class="outline-4">
|
||||
<h4 id="orgbb45992"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga7acb0f" class="outline-4">
|
||||
<h4 id="orga7acb0f"><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>
|
||||
@ -742,8 +742,8 @@ where
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org949231c" class="outline-4">
|
||||
<h4 id="org949231c"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org21a17d7" class="outline-4">
|
||||
<h4 id="org21a17d7"><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_woodbury_2</span> (
|
||||
@ -758,8 +758,8 @@ where
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12275f8" class="outline-4">
|
||||
<h4 id="org12275f8"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge092896" class="outline-4">
|
||||
<h4 id="orge092896"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -840,8 +840,8 @@ where
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaef2c0f" class="outline-4">
|
||||
<h4 id="orgaef2c0f"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9829dd9" class="outline-4">
|
||||
<h4 id="org9829dd9"><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 most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
@ -852,12 +852,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf030a" class="outline-2">
|
||||
<h2 id="orgdbf030a"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org0d20cd4" class="outline-2">
|
||||
<h2 id="org0d20cd4"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9b18e46" class="outline-3">
|
||||
<h3 id="org9b18e46"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org2f1924e" class="outline-3">
|
||||
<h3 id="org2f1924e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
@ -871,7 +871,7 @@ except for the sizes of the following matrices:
|
||||
\(D := VS^{-1}\), a \(3 \times Dim\) matrix
|
||||
</p>
|
||||
|
||||
<table id="org75d455b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d1e443" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -929,8 +929,8 @@ except for the sizes of the following matrices:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd201138" class="outline-4">
|
||||
<h4 id="orgd201138"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9882967" class="outline-4">
|
||||
<h4 id="org9882967"><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>
|
||||
@ -943,8 +943,8 @@ except for the sizes of the following matrices:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8160085" class="outline-4">
|
||||
<h4 id="org8160085"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org099d757" class="outline-4">
|
||||
<h4 id="org099d757"><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_woodbury_3</span> (
|
||||
@ -959,8 +959,8 @@ except for the sizes of the following matrices:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0593eb8" class="outline-4">
|
||||
<h4 id="org0593eb8"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org31b801a" class="outline-4">
|
||||
<h4 id="org31b801a"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1056,8 +1056,8 @@ except for the sizes of the following matrices:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4646a2f" class="outline-4">
|
||||
<h4 id="org4646a2f"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6aa0d80" class="outline-4">
|
||||
<h4 id="org6aa0d80"><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 most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
@ -1068,12 +1068,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4183f02" class="outline-2">
|
||||
<h2 id="org4183f02"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org58354d8" class="outline-2">
|
||||
<h2 id="org58354d8"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org527450d" class="outline-3">
|
||||
<h3 id="org527450d"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgc36065d" class="outline-3">
|
||||
<h3 id="orgc36065d"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
@ -1090,7 +1090,7 @@ case the Slater-matrix that would have resulted from applying the updates is sin
|
||||
kernel exits with an exit code.
|
||||
</p>
|
||||
|
||||
<table id="orge1a7113" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga7467dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1155,8 +1155,8 @@ kernel exits with an exit code.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org331f1f1" class="outline-4">
|
||||
<h4 id="org331f1f1"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3b770de" class="outline-4">
|
||||
<h4 id="org3b770de"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1170,8 +1170,8 @@ kernel exits with an exit code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org220163b" class="outline-4">
|
||||
<h4 id="org220163b"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfa4ca2c" class="outline-4">
|
||||
<h4 id="orgfa4ca2c"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
@ -1187,8 +1187,8 @@ kernel exits with an exit code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org911bdf8" class="outline-4">
|
||||
<h4 id="org911bdf8"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgde68397" class="outline-4">
|
||||
<h4 id="orgde68397"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1226,8 +1226,8 @@ kernel exits with an exit code.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14d482e" class="outline-4">
|
||||
<h4 id="org14d482e"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org8bd6caf" class="outline-4">
|
||||
<h4 id="org8bd6caf"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
@ -1237,12 +1237,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24638f5" class="outline-2">
|
||||
<h2 id="org24638f5"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org4321107" class="outline-2">
|
||||
<h2 id="org4321107"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org30ad321" class="outline-3">
|
||||
<h3 id="org30ad321"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orge7a3b26" class="outline-3">
|
||||
<h3 id="orge7a3b26"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
@ -1252,7 +1252,7 @@ with Woodbury 2x2 instead of sending them all to Sherman-Morrison with update sp
|
||||
5 updates the updates are applied in 1 block of 3 updates end 1 block of 2 updates.
|
||||
</p>
|
||||
|
||||
<table id="orgea6a299" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7bbe4ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1317,8 +1317,8 @@ with Woodbury 2x2 instead of sending them all to Sherman-Morrison with update sp
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7541094" class="outline-4">
|
||||
<h4 id="org7541094"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5f3b685" class="outline-4">
|
||||
<h4 id="org5f3b685"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1332,8 +1332,8 @@ with Woodbury 2x2 instead of sending them all to Sherman-Morrison with update sp
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdeab01e" class="outline-4">
|
||||
<h4 id="orgdeab01e"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org233f8c6" class="outline-4">
|
||||
<h4 id="org233f8c6"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
@ -1349,8 +1349,8 @@ with Woodbury 2x2 instead of sending them all to Sherman-Morrison with update sp
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4d2905" class="outline-4">
|
||||
<h4 id="orgd4d2905"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc14b570" class="outline-4">
|
||||
<h4 id="orgc14b570"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1426,8 +1426,8 @@ with Woodbury 2x2 instead of sending them all to Sherman-Morrison with update sp
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb68c6e4" class="outline-4">
|
||||
<h4 id="orgb68c6e4"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf1239ee" class="outline-4">
|
||||
<h4 id="orgf1239ee"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
@ -1437,8 +1437,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93f537f" class="outline-2">
|
||||
<h2 id="org93f537f"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgcca3849" class="outline-2">
|
||||
<h2 id="orgcca3849"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
@ -1446,8 +1446,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4ecb1b4" class="outline-3">
|
||||
<h3 id="org4ecb1b4"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org92ee5c8" class="outline-3">
|
||||
<h3 id="org92ee5c8"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
@ -1462,7 +1462,7 @@ as \(\frac{1}{2}u_j\). One half is applied immediately, the other half will be a
|
||||
\(u_{j'}=\frac{1}{2}u_j\) and \(v_{j'}^T=v_{j}^T\), which are stored in the array \texttt{later_updates}.
|
||||
</p>
|
||||
|
||||
<table id="org8d58ea8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9e109f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1542,8 +1542,8 @@ as \(\frac{1}{2}u_j\). One half is applied immediately, the other half will be a
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge547846" class="outline-4">
|
||||
<h4 id="orge547846"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org15335d8" class="outline-4">
|
||||
<h4 id="org15335d8"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>Dim >= 2</code></li>
|
||||
@ -1559,8 +1559,8 @@ as \(\frac{1}{2}u_j\). One half is applied immediately, the other half will be a
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fddbde" class="outline-4">
|
||||
<h4 id="org9fddbde"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7caed66" class="outline-4">
|
||||
<h4 id="org7caed66"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
@ -1578,8 +1578,8 @@ as \(\frac{1}{2}u_j\). One half is applied immediately, the other half will be a
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf61811" class="outline-4">
|
||||
<h4 id="orgaf61811"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc89c190" class="outline-4">
|
||||
<h4 id="orgc89c190"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
@ -1652,8 +1652,8 @@ as \(\frac{1}{2}u_j\). One half is applied immediately, the other half will be a
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc86c1de" class="outline-4">
|
||||
<h4 id="orgc86c1de"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga47f476" class="outline-4">
|
||||
<h4 id="orga47f476"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
@ -1664,8 +1664,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce23429" class="outline-2">
|
||||
<h2 id="orgce23429"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org2be78ee" class="outline-2">
|
||||
<h2 id="org2be78ee"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1679,7 +1679,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:17</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:17 -->
|
||||
<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>
|
||||
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6bed5d4">1. CHBrClF</a>
|
||||
<li><a href="#orga192788">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org7caac4d">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org6a85056">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orga5fc81f">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org50207a5">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgfd678ca">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgfa9fdfd">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org7a84618">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2a9d838">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org757b973">2. N2</a>
|
||||
<li><a href="#orgce23b14">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org56e0e4b">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgdc6fa48">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga0af782">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge7f1948">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgef69648">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org71332aa">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bed5d4" class="outline-2">
|
||||
<h2 id="org6bed5d4"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orga192788" class="outline-2">
|
||||
<h2 id="orga192788"><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,
|
||||
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org7caac4d" class="outline-3">
|
||||
<h3 id="org7caac4d"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgfd678ca" class="outline-3">
|
||||
<h3 id="orgfd678ca"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a85056" class="outline-3">
|
||||
<h3 id="org6a85056"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgfa9fdfd" class="outline-3">
|
||||
<h3 id="orgfa9fdfd"><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
|
||||
@ -1288,8 +1288,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5fc81f" class="outline-3">
|
||||
<h3 id="orga5fc81f"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org7a84618" class="outline-3">
|
||||
<h3 id="org7a84618"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
@ -60213,8 +60213,8 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50207a5" class="outline-3">
|
||||
<h3 id="org50207a5"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2a9d838" class="outline-3">
|
||||
<h3 id="org2a9d838"><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.
|
||||
@ -60374,8 +60374,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org757b973" class="outline-2">
|
||||
<h2 id="org757b973"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgce23b14" class="outline-2">
|
||||
<h2 id="orgce23b14"><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
|
||||
@ -60416,8 +60416,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56e0e4b" class="outline-3">
|
||||
<h3 id="org56e0e4b"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge7f1948" class="outline-3">
|
||||
<h3 id="orge7f1948"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60444,8 +60444,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc6fa48" class="outline-3">
|
||||
<h3 id="orgdc6fa48"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgef69648" class="outline-3">
|
||||
<h3 id="orgef69648"><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.
|
||||
@ -60474,8 +60474,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0af782" class="outline-3">
|
||||
<h3 id="orga0af782"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org71332aa" class="outline-3">
|
||||
<h3 id="org71332aa"><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
|
||||
@ -60574,7 +60574,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:17</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>
|
||||
<!-- 2021-10-11 Mon 20:44 -->
|
||||
<!-- 2021-10-11 Mon 22:16 -->
|
||||
<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="#org18480ef">1. Matrix operations</a>
|
||||
<li><a href="#orgccae3bd">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org14a0137">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgda77023">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3dedbe8">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org96525f6">1.1.2. C header</a></li>
|
||||
<li><a href="#org30d2604">1.1.3. Source</a></li>
|
||||
<li><a href="#org2d52316">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org7d17b2d">1.1.2. C header</a></li>
|
||||
<li><a href="#org16e5142">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-org18480ef" class="outline-2">
|
||||
<h2 id="org18480ef"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgccae3bd" class="outline-2">
|
||||
<h2 id="orgccae3bd"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org14a0137" class="outline-3">
|
||||
<h3 id="org14a0137"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgda77023" class="outline-3">
|
||||
<h3 id="orgda77023"><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="org413eb54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c66983" 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-org3dedbe8" class="outline-4">
|
||||
<h4 id="org3dedbe8"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2d52316" class="outline-4">
|
||||
<h4 id="org2d52316"><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-org96525f6" class="outline-4">
|
||||
<h4 id="org96525f6"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7d17b2d" class="outline-4">
|
||||
<h4 id="org7d17b2d"><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-org30d2604" class="outline-4">
|
||||
<h4 id="org30d2604"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org16e5142" class="outline-4">
|
||||
<h4 id="org16e5142"><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: 2021-10-11 Mon 20:44</p>
|
||||
<p class="date">Created: 2021-10-11 Mon 22:16</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