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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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<!-- 2021-11-17 Wed 16:43 -->
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<!-- 2021-11-25 Thu 14:27 -->
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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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@ -362,7 +362,7 @@ 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: 2021-11-17 Wed 16:43</p>
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<p class="date">Created: 2021-11-25 Thu 14:27</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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<!-- 2021-11-17 Wed 16:43 -->
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<!-- 2021-11-25 Thu 14:26 -->
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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="#org1099a06">1. Using QMCkl</a></li>
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<li><a href="#org78d2df7">2. Developing in QMCkl</a>
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<li><a href="#orgca835eb">1. Using QMCkl</a></li>
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<li><a href="#org3f06a20">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org49c91dd">2.1. Literate programming</a></li>
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<li><a href="#orgd534591">2.2. Source code editing</a></li>
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<li><a href="#org8083abc">2.3. Choice of the programming language</a></li>
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<li><a href="#org94eecf4">2.4. Coding rules</a></li>
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<li><a href="#org8e15052">2.5. Design of the library</a></li>
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<li><a href="#orgdb722a4">2.6. Naming conventions</a></li>
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<li><a href="#org5437d98">2.7. Application programming interface</a></li>
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<li><a href="#org865f170">2.8. Global state</a></li>
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<li><a href="#orgc3b8e26">2.9. Headers</a></li>
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<li><a href="#orgf3d6f46">2.10. Low-level functions</a></li>
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<li><a href="#org11b5f0e">2.11. High-level functions</a></li>
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<li><a href="#org5d7e502">2.12. Numerical precision</a></li>
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<li><a href="#org3b84537">2.13. Algorithms</a></li>
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<li><a href="#org6adf850">2.1. Literate programming</a></li>
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<li><a href="#org3bcd653">2.2. Source code editing</a></li>
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<li><a href="#orga3aacb4">2.3. Choice of the programming language</a></li>
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<li><a href="#org5f3e426">2.4. Coding rules</a></li>
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<li><a href="#org0cefac5">2.5. Design of the library</a></li>
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<li><a href="#org6feeae5">2.6. Naming conventions</a></li>
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<li><a href="#org4f08e2d">2.7. Application programming interface</a></li>
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<li><a href="#org28d02b3">2.8. Global state</a></li>
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<li><a href="#orgcd7e8b1">2.9. Headers</a></li>
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<li><a href="#orgb4f28c3">2.10. Low-level functions</a></li>
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<li><a href="#org5fc1b7e">2.11. High-level functions</a></li>
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<li><a href="#orgc101be4">2.12. Numerical precision</a></li>
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<li><a href="#orgf6931f4">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-org1099a06" class="outline-2">
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<h2 id="org1099a06"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgca835eb" class="outline-2">
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<h2 id="orgca835eb"><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-org78d2df7" class="outline-2">
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<h2 id="org78d2df7"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org3f06a20" class="outline-2">
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<h2 id="org3f06a20"><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-org49c91dd" class="outline-3">
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<h3 id="org49c91dd"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org6adf850" class="outline-3">
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<h3 id="org6adf850"><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-orgd534591" class="outline-3">
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<h3 id="orgd534591"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org3bcd653" class="outline-3">
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<h3 id="org3bcd653"><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-org8083abc" class="outline-3">
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<h3 id="org8083abc"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orga3aacb4" class="outline-3">
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<h3 id="orga3aacb4"><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-org94eecf4" class="outline-3">
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<h3 id="org94eecf4"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org5f3e426" class="outline-3">
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<h3 id="org5f3e426"><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-org8e15052" class="outline-3">
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<h3 id="org8e15052"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org0cefac5" class="outline-3">
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<h3 id="org0cefac5"><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-orgdb722a4" class="outline-3">
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<h3 id="orgdb722a4"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org6feeae5" class="outline-3">
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<h3 id="org6feeae5"><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-org5437d98" class="outline-3">
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<h3 id="org5437d98"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org4f08e2d" class="outline-3">
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<h3 id="org4f08e2d"><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-org865f170" class="outline-3">
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<h3 id="org865f170"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org28d02b3" class="outline-3">
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<h3 id="org28d02b3"><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="orgc2eea5e">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="orgcf65c44">=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-orgc3b8e26" class="outline-3">
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<h3 id="orgc3b8e26"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-orgcd7e8b1" class="outline-3">
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||||
<h3 id="orgcd7e8b1"><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-orgf3d6f46" class="outline-3">
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<h3 id="orgf3d6f46"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orgb4f28c3" class="outline-3">
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<h3 id="orgb4f28c3"><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="#orgc2eea5e"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orgcf65c44"><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-org11b5f0e" class="outline-3">
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<h3 id="org11b5f0e"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org5fc1b7e" class="outline-3">
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<h3 id="org5fc1b7e"><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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@ -747,20 +747,20 @@ 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="#orgc2eea5e"><code>context</code></a> variable.
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the <a href="#orgcf65c44"><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-org5d7e502" class="outline-3">
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<h3 id="org5d7e502"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-orgc101be4" class="outline-3">
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<h3 id="orgc101be4"><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="#orgc2eea5e"><code>context</code></a>
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functions will use the precision specified in the <a href="#orgcf65c44"><code>context</code></a>
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variable.
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</p>
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@ -830,8 +830,8 @@ following points :
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</div>
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</div>
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<div id="outline-container-org3b84537" class="outline-3">
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<h3 id="org3b84537"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-orgf6931f4" class="outline-3">
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<h3 id="orgf6931f4"><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>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</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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<!-- 2021-11-17 Wed 16:43 -->
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<!-- 2021-11-25 Thu 14:26 -->
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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>
|
||||
<div id="text-table-of-contents">
|
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<ul>
|
||||
<li><a href="#orge2fd8ff">1. Context</a>
|
||||
<li><a href="#org9ebeec2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org28c750b">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbd7cf75">1.2. Access functions</a></li>
|
||||
<li><a href="#org7683df8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9b9bc5a">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#orgad010f9">1.1. Data structure</a></li>
|
||||
<li><a href="#org87f81a5">1.2. Access functions</a></li>
|
||||
<li><a href="#orgaf47cef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc061adf">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8b16984">2. Radial part</a>
|
||||
<li><a href="#orga1faf61">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2d2ae78">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#orgb2ba2f7">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgd952e63">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org2f84c45">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orgcb3fc4a">2.5. Computation of primitives</a>
|
||||
<li><a href="#orga10d67f">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org2e6fb49">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1fabfc5">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org87ce4cc">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org84e9a84">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#org0cffad4">2.5.1. Get</a></li>
|
||||
<li><a href="#org1d361c1">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgbc9df04">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgd889434">2.5.4. Test</a></li>
|
||||
<li><a href="#orgc3b12b6">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#orgf790802">2.5.1. Get</a></li>
|
||||
<li><a href="#org5c1797b">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgce7b252">2.5.3. Compute</a></li>
|
||||
<li><a href="#orge38d687">2.5.4. Test</a></li>
|
||||
<li><a href="#org4136160">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6792c6">2.6. Computation of shells</a>
|
||||
<li><a href="#orge1af779">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#orgc786eb2">2.6.1. Get</a></li>
|
||||
<li><a href="#org368e30e">2.6.2. Provide</a></li>
|
||||
<li><a href="#orgeb93fa8">2.6.3. Compute</a></li>
|
||||
<li><a href="#org4fa3fdb">2.6.4. Test</a></li>
|
||||
<li><a href="#org2bbad4b">2.6.1. Get</a></li>
|
||||
<li><a href="#org58f1f77">2.6.2. Provide</a></li>
|
||||
<li><a href="#org57a4c93">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgae6b225">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9140072">3. Polynomial part</a>
|
||||
<li><a href="#org999df49">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgcfd1e70">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org91eb06f">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3dbe347">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd11384b">3.1.2. C Header</a></li>
|
||||
<li><a href="#org18b1754">3.1.3. Source</a></li>
|
||||
<li><a href="#org52e412d">3.1.4. C interface</a></li>
|
||||
<li><a href="#org36486d6">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org71527b5">3.1.6. Test</a></li>
|
||||
<li><a href="#org9f6c05e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3018b23">3.1.2. C Header</a></li>
|
||||
<li><a href="#orge0fb31f">3.1.3. Source</a></li>
|
||||
<li><a href="#org5547bad">3.1.4. C interface</a></li>
|
||||
<li><a href="#orga3fa0b5">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org1d25bc3">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf557cdb">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org777ec01">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orge25cb95">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org29efc0e">3.2.2. C Header</a></li>
|
||||
<li><a href="#orgea3c1ba">3.2.3. Source</a></li>
|
||||
<li><a href="#orga6348e0">3.2.4. C interface</a></li>
|
||||
<li><a href="#org8f62be5">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgcd64cf0">3.2.6. Test</a></li>
|
||||
<li><a href="#org6068c72">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org66d221a">3.2.2. C Header</a></li>
|
||||
<li><a href="#orgbb2f6ce">3.2.3. Source</a></li>
|
||||
<li><a href="#orga48b831">3.2.4. C interface</a></li>
|
||||
<li><a href="#orge97674c">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org2ce69c6">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9916092">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgb90c733">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org110fabc">4.0.1. Get</a></li>
|
||||
<li><a href="#org1343581">4.0.2. Provide</a></li>
|
||||
<li><a href="#org727ea5f">4.0.3. Compute</a></li>
|
||||
<li><a href="#orgf9f2cc6">4.0.4. Test</a></li>
|
||||
<li><a href="#orgf4126ca">4.0.1. Get</a></li>
|
||||
<li><a href="#org5d75d33">4.0.2. Provide</a></li>
|
||||
<li><a href="#org1e12642">4.0.3. Compute</a></li>
|
||||
<li><a href="#org0927dae">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-orge2fd8ff" class="outline-2">
|
||||
<h2 id="orge2fd8ff"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9ebeec2" class="outline-2">
|
||||
<h2 id="org9ebeec2"><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-org28c750b" class="outline-3">
|
||||
<h3 id="org28c750b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgad010f9" class="outline-3">
|
||||
<h3 id="orgad010f9"><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> {
|
||||
@ -756,8 +756,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd7cf75" class="outline-3">
|
||||
<h3 id="orgbd7cf75"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org87f81a5" class="outline-3">
|
||||
<h3 id="org87f81a5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In the following functions, when an array is passed as an argument
|
||||
@ -777,8 +777,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7683df8" class="outline-3">
|
||||
<h3 id="org7683df8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgaf47cef" class="outline-3">
|
||||
<h3 id="orgaf47cef"><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
|
||||
@ -816,20 +816,20 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b9bc5a" class="outline-3">
|
||||
<h3 id="org9b9bc5a"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orgc061adf" class="outline-3">
|
||||
<h3 id="orgc061adf"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b16984" class="outline-2">
|
||||
<h2 id="org8b16984"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-orga1faf61" class="outline-2">
|
||||
<h2 id="orga1faf61"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2d2ae78" class="outline-3">
|
||||
<h3 id="org2d2ae78"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-orga10d67f" class="outline-3">
|
||||
<h3 id="orga10d67f"><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-orgb2ba2f7" class="outline-3">
|
||||
<h3 id="orgb2ba2f7"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org2e6fb49" class="outline-3">
|
||||
<h3 id="org2e6fb49"><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
|
||||
@ -1061,18 +1061,18 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd952e63" class="outline-3">
|
||||
<h3 id="orgd952e63"><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-org1fabfc5" class="outline-3">
|
||||
<h3 id="org1fabfc5"><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-org2f84c45" class="outline-3">
|
||||
<h3 id="org2f84c45"><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-org87ce4cc" class="outline-3">
|
||||
<h3 id="org87ce4cc"><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-orgcb3fc4a" class="outline-3">
|
||||
<h3 id="orgcb3fc4a"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org84e9a84" class="outline-3">
|
||||
<h3 id="org84e9a84"><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-org0cffad4" class="outline-4">
|
||||
<h4 id="org0cffad4"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgf790802" class="outline-4">
|
||||
<h4 id="orgf790802"><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>);
|
||||
@ -1081,14 +1081,14 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d361c1" class="outline-4">
|
||||
<h4 id="org1d361c1"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-org5c1797b" class="outline-4">
|
||||
<h4 id="org5c1797b"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc9df04" class="outline-4">
|
||||
<h4 id="orgbc9df04"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-orgce7b252" class="outline-4">
|
||||
<h4 id="orgce7b252"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org9533cf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org72fca6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd889434" class="outline-4">
|
||||
<h4 id="orgd889434"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-orge38d687" class="outline-4">
|
||||
<h4 id="orge38d687"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3b12b6" class="outline-4">
|
||||
<h4 id="orgc3b12b6"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-org4136160" class="outline-4">
|
||||
<h4 id="org4136160"><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>
|
||||
@ -1261,12 +1261,12 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6792c6" class="outline-3">
|
||||
<h3 id="orgc6792c6"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-orge1af779" class="outline-3">
|
||||
<h3 id="orge1af779"><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-orgc786eb2" class="outline-4">
|
||||
<h4 id="orgc786eb2"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org2bbad4b" class="outline-4">
|
||||
<h4 id="org2bbad4b"><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>);
|
||||
@ -1275,14 +1275,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org368e30e" class="outline-4">
|
||||
<h4 id="org368e30e"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-org58f1f77" class="outline-4">
|
||||
<h4 id="org58f1f77"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb93fa8" class="outline-4">
|
||||
<h4 id="orgeb93fa8"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-org57a4c93" class="outline-4">
|
||||
<h4 id="org57a4c93"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="orgb72a3ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org617c0e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fa3fdb" class="outline-4">
|
||||
<h4 id="org4fa3fdb"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-orgae6b225" class="outline-4">
|
||||
<h4 id="orgae6b225"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9140072" class="outline-2">
|
||||
<h2 id="org9140072"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org999df49" class="outline-2">
|
||||
<h2 id="org999df49"><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
|
||||
@ -1530,8 +1530,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfd1e70" class="outline-3">
|
||||
<h3 id="orgcfd1e70"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org91eb06f" class="outline-3">
|
||||
<h3 id="org91eb06f"><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>
|
||||
@ -1543,7 +1543,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org6973844" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org97e6743" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dbe347" class="outline-4">
|
||||
<h4 id="org3dbe347"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9f6c05e" class="outline-4">
|
||||
<h4 id="org9f6c05e"><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>
|
||||
@ -1615,8 +1615,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd11384b" class="outline-4">
|
||||
<h4 id="orgd11384b"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org3018b23" class="outline-4">
|
||||
<h4 id="org3018b23"><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> (
|
||||
@ -1631,8 +1631,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18b1754" class="outline-4">
|
||||
<h4 id="org18b1754"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge0fb31f" class="outline-4">
|
||||
<h4 id="orge0fb31f"><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>
|
||||
@ -1683,15 +1683,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org52e412d" class="outline-4">
|
||||
<h4 id="org52e412d"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org5547bad" class="outline-4">
|
||||
<h4 id="org5547bad"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org36486d6" class="outline-4">
|
||||
<h4 id="org36486d6"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orga3fa0b5" class="outline-4">
|
||||
<h4 id="orga3fa0b5"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71527b5" class="outline-4">
|
||||
<h4 id="org71527b5"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-org1d25bc3" class="outline-4">
|
||||
<h4 id="org1d25bc3"><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)
|
||||
@ -1742,8 +1742,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf557cdb" class="outline-3">
|
||||
<h3 id="orgf557cdb"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org777ec01" class="outline-3">
|
||||
<h3 id="org777ec01"><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 \(\mathbf{R}_i\)
|
||||
@ -1788,7 +1788,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org44a0db4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8a612bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1867,8 +1867,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge25cb95" class="outline-4">
|
||||
<h4 id="orge25cb95"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org6068c72" class="outline-4">
|
||||
<h4 id="org6068c72"><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>
|
||||
@ -1893,8 +1893,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29efc0e" class="outline-4">
|
||||
<h4 id="org29efc0e"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org66d221a" class="outline-4">
|
||||
<h4 id="org66d221a"><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> (
|
||||
@ -1912,8 +1912,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea3c1ba" class="outline-4">
|
||||
<h4 id="orgea3c1ba"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-orgbb2f6ce" class="outline-4">
|
||||
<h4 id="orgbb2f6ce"><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>
|
||||
@ -2047,16 +2047,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6348e0" class="outline-4">
|
||||
<h4 id="orga6348e0"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-orga48b831" class="outline-4">
|
||||
<h4 id="orga48b831"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f62be5" class="outline-4">
|
||||
<h4 id="org8f62be5"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orge97674c" class="outline-4">
|
||||
<h4 id="orge97674c"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd64cf0" class="outline-4">
|
||||
<h4 id="orgcd64cf0"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org2ce69c6" class="outline-4">
|
||||
<h4 id="org2ce69c6"><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)
|
||||
@ -2161,12 +2161,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9916092" class="outline-2">
|
||||
<h2 id="org9916092"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgb90c733" class="outline-2">
|
||||
<h2 id="orgb90c733"><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-org110fabc" class="outline-4">
|
||||
<h4 id="org110fabc"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-orgf4126ca" class="outline-4">
|
||||
<h4 id="orgf4126ca"><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>);
|
||||
@ -2175,14 +2175,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1343581" class="outline-4">
|
||||
<h4 id="org1343581"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-org5d75d33" class="outline-4">
|
||||
<h4 id="org5d75d33"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org727ea5f" class="outline-4">
|
||||
<h4 id="org727ea5f"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-org1e12642" class="outline-4">
|
||||
<h4 id="org1e12642"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="org8254fdc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb84fccf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2447,14 +2447,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9f2cc6" class="outline-4">
|
||||
<h4 id="orgf9f2cc6"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-org0927dae" class="outline-4">
|
||||
<h4 id="org0927dae"><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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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>
|
||||
@ -333,20 +333,20 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgee35234">1. Matrix operations</a>
|
||||
<li><a href="#org42dd929">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org49636e7">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#org4bcfb19">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfb0a967">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbd1cfc4">1.1.2. C header</a></li>
|
||||
<li><a href="#org6bcd187">1.1.3. Source</a></li>
|
||||
<li><a href="#org07abe32">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org855bacd">1.1.2. C header</a></li>
|
||||
<li><a href="#org630eee9">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfbb5317">1.2. <code>qmckl_adjoint</code></a>
|
||||
<li><a href="#orgefe70e4">1.2. <code>qmckl_adjoint</code></a>
|
||||
<ul>
|
||||
<li><a href="#org03a3797">1.2.1. Requirements</a></li>
|
||||
<li><a href="#org1b23007">1.2.2. C header</a></li>
|
||||
<li><a href="#org93c2927">1.2.3. Source</a></li>
|
||||
<li><a href="#org9fb5ceb">1.2.1. Requirements</a></li>
|
||||
<li><a href="#orgf769686">1.2.2. C header</a></li>
|
||||
<li><a href="#org235fb96">1.2.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -355,12 +355,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgee35234" class="outline-2">
|
||||
<h2 id="orgee35234"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org42dd929" class="outline-2">
|
||||
<h2 id="org42dd929"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org49636e7" class="outline-3">
|
||||
<h3 id="org49636e7"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org4bcfb19" class="outline-3">
|
||||
<h3 id="org4bcfb19"><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: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\) using Fortran <code>matmul</code> function.
|
||||
@ -370,7 +370,7 @@ Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\)
|
||||
TODO: Add description about the external library dependence.
|
||||
</p>
|
||||
|
||||
<table id="org45f59c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8fd8c34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -484,8 +484,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfb0a967" class="outline-4">
|
||||
<h4 id="orgfb0a967"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org07abe32" class="outline-4">
|
||||
<h4 id="org07abe32"><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>
|
||||
@ -502,8 +502,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbd1cfc4" class="outline-4">
|
||||
<h4 id="orgbd1cfc4"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org855bacd" class="outline-4">
|
||||
<h4 id="org855bacd"><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> (
|
||||
@ -526,8 +526,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bcd187" class="outline-4">
|
||||
<h4 id="org6bcd187"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org630eee9" class="outline-4">
|
||||
<h4 id="org630eee9"><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>
|
||||
@ -686,8 +686,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbb5317" class="outline-3">
|
||||
<h3 id="orgfbb5317"><span class="section-number-3">1.2</span> <code>qmckl_adjoint</code></h3>
|
||||
<div id="outline-container-orgefe70e4" class="outline-3">
|
||||
<h3 id="orgefe70e4"><span class="section-number-3">1.2</span> <code>qmckl_adjoint</code></h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Matrix adjoint. Given a matrix M, returns a matrix M⁻¹ such that:
|
||||
@ -709,7 +709,7 @@ only for small matrices (<=5x5).
|
||||
TODO: Add description about the external library dependence.
|
||||
</p>
|
||||
|
||||
<table id="orgc0cc823" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org567ec99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -767,8 +767,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03a3797" class="outline-4">
|
||||
<h4 id="org03a3797"><span class="section-number-4">1.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9fb5ceb" class="outline-4">
|
||||
<h4 id="org9fb5ceb"><span class="section-number-4">1.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -780,8 +780,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b23007" class="outline-4">
|
||||
<h4 id="org1b23007"><span class="section-number-4">1.2.2</span> C header</h4>
|
||||
<div id="outline-container-orgf769686" class="outline-4">
|
||||
<h4 id="orgf769686"><span class="section-number-4">1.2.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_adjoint</span> (
|
||||
@ -796,8 +796,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93c2927" class="outline-4">
|
||||
<h4 id="org93c2927"><span class="section-number-4">1.2.3</span> Source</h4>
|
||||
<div id="outline-container-org235fb96" class="outline-4">
|
||||
<h4 id="org235fb96"><span class="section-number-4">1.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-2-3">
|
||||
<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_adjoint_f</span><span style="color: #000000; background-color: #ffffff;">(context, ma, na, LDA, A, det_l)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -1319,7 +1319,7 @@ end
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<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="#orgc1e0ac9">1. Context handling</a>
|
||||
<li><a href="#orgd0e5aed">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1b194e">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb47953b">1.2. Creation</a></li>
|
||||
<li><a href="#org0373414">1.3. Locking</a></li>
|
||||
<li><a href="#orgdae30c9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org90543f0">1.5. Destroy</a></li>
|
||||
<li><a href="#org68091ac">1.1. Data structure</a></li>
|
||||
<li><a href="#org2ab19d4">1.2. Creation</a></li>
|
||||
<li><a href="#orga192418">1.3. Locking</a></li>
|
||||
<li><a href="#orgaa44e36">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org391b6ca">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1e0ac9" class="outline-2">
|
||||
<h2 id="orgc1e0ac9"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgd0e5aed" class="outline-2">
|
||||
<h2 id="orgd0e5aed"><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="org7177d9f"><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="orgdfff09d"><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-orgf1b194e" class="outline-3">
|
||||
<h3 id="orgf1b194e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org68091ac" class="outline-3">
|
||||
<h3 id="org68091ac"><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="#orgb47953b">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org90543f0">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgdae30c9">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org2ab19d4">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org391b6ca">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgaa44e36">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-orgb47953b" class="outline-3">
|
||||
<h3 id="orgb47953b"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org2ab19d4" class="outline-3">
|
||||
<h3 id="org2ab19d4"><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.
|
||||
@ -508,8 +508,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org0373414" class="outline-3">
|
||||
<h3 id="org0373414"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orga192418" class="outline-3">
|
||||
<h3 id="orga192418"><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
|
||||
@ -554,8 +554,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdae30c9" class="outline-3">
|
||||
<h3 id="orgdae30c9"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orgaa44e36" class="outline-3">
|
||||
<h3 id="orgaa44e36"><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
|
||||
@ -603,8 +603,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org90543f0" class="outline-3">
|
||||
<h3 id="org90543f0"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org391b6ca" class="outline-3">
|
||||
<h3 id="org391b6ca"><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.
|
||||
@ -658,7 +658,7 @@ 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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,33 +311,33 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgae1f62d">1. Context</a>
|
||||
<li><a href="#org9f0923a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6cdf611">1.1. Data structure</a></li>
|
||||
<li><a href="#org1d5aa35">1.2. Access functions</a></li>
|
||||
<li><a href="#org22f7235">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgea1b52f">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8a6a6dd">1.5. Test</a></li>
|
||||
<li><a href="#org6aeeb20">1.1. Data structure</a></li>
|
||||
<li><a href="#org747cea6">1.2. Access functions</a></li>
|
||||
<li><a href="#org8923c22">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgecd9001">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org91d66fa">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1bc87a1">2. Computation</a>
|
||||
<li><a href="#org493f2b3">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org800a42b">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgbca28ea">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org0996e17">2.1.1. Get</a></li>
|
||||
<li><a href="#org16f0bb6">2.1.2. Provide</a></li>
|
||||
<li><a href="#org5803703">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org3c6d721">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org9ffee54">2.1.5. Test</a></li>
|
||||
<li><a href="#org044aaaf">2.1.1. Get</a></li>
|
||||
<li><a href="#org476af0e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2d6351e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org511f79b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org38f5dbf">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org212567e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org600bfa3">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8023349">2.2.1. Get</a></li>
|
||||
<li><a href="#org79da5c8">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgce84aa7">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org64d57ac">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org4975859">2.2.5. Test</a></li>
|
||||
<li><a href="#orgda0d58b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc60368f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga9d56e5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2e5112e">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org1a289c9">2.2.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -346,8 +346,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae1f62d" class="outline-2">
|
||||
<h2 id="orgae1f62d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9f0923a" class="outline-2">
|
||||
<h2 id="org9f0923a"><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:
|
||||
@ -529,8 +529,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6cdf611" class="outline-3">
|
||||
<h3 id="org6cdf611"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6aeeb20" class="outline-3">
|
||||
<h3 id="org6aeeb20"><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_determinant_struct</span> {
|
||||
@ -599,8 +599,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d5aa35" class="outline-3">
|
||||
<h3 id="org1d5aa35"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org747cea6" class="outline-3">
|
||||
<h3 id="org747cea6"><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 slater determinants have been provided, the following
|
||||
@ -614,8 +614,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22f7235" class="outline-3">
|
||||
<h3 id="org22f7235"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8923c22" class="outline-3">
|
||||
<h3 id="org8923c22"><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
|
||||
@ -639,24 +639,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea1b52f" class="outline-3">
|
||||
<h3 id="orgea1b52f"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgecd9001" class="outline-3">
|
||||
<h3 id="orgecd9001"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8a6a6dd" class="outline-3">
|
||||
<h3 id="org8a6a6dd"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org91d66fa" class="outline-3">
|
||||
<h3 id="org91d66fa"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org1bc87a1" class="outline-2">
|
||||
<h2 id="org1bc87a1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org493f2b3" class="outline-2">
|
||||
<h2 id="org493f2b3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org800a42b" class="outline-3">
|
||||
<h3 id="org800a42b"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgbca28ea" class="outline-3">
|
||||
<h3 id="orgbca28ea"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0996e17" class="outline-4">
|
||||
<h4 id="org0996e17"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org044aaaf" class="outline-4">
|
||||
<h4 id="org044aaaf"><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_det_vgl_alpha</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;">det_vgl_alpha</span>);
|
||||
@ -666,14 +666,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16f0bb6" class="outline-4">
|
||||
<h4 id="org16f0bb6"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org476af0e" class="outline-4">
|
||||
<h4 id="org476af0e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5803703" class="outline-4">
|
||||
<h4 id="org5803703"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org2d6351e" class="outline-4">
|
||||
<h4 id="org2d6351e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgf95904b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org63cc871" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -839,10 +839,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c6d721" class="outline-4">
|
||||
<h4 id="org3c6d721"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org511f79b" class="outline-4">
|
||||
<h4 id="org511f79b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org520c80a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org60bc052" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,18 +1008,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ffee54" class="outline-4">
|
||||
<h4 id="org9ffee54"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org38f5dbf" class="outline-4">
|
||||
<h4 id="org38f5dbf"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org212567e" class="outline-3">
|
||||
<h3 id="org212567e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org600bfa3" class="outline-3">
|
||||
<h3 id="org600bfa3"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8023349" class="outline-4">
|
||||
<h4 id="org8023349"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgda0d58b" class="outline-4">
|
||||
<h4 id="orgda0d58b"><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_det_inv_matrix_alpha</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;">det_inv_matrix_alpha</span>);
|
||||
@ -1033,14 +1033,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79da5c8" class="outline-4">
|
||||
<h4 id="org79da5c8"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc60368f" class="outline-4">
|
||||
<h4 id="orgc60368f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce84aa7" class="outline-4">
|
||||
<h4 id="orgce84aa7"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga9d56e5" class="outline-4">
|
||||
<h4 id="orga9d56e5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org7d30dc3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaeff576" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1185,10 +1185,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64d57ac" class="outline-4">
|
||||
<h4 id="org64d57ac"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org2e5112e" class="outline-4">
|
||||
<h4 id="org2e5112e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org26a8459" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11266a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1333,15 +1333,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4975859" class="outline-4">
|
||||
<h4 id="org4975859"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
<div id="outline-container-org1a289c9" class="outline-4">
|
||||
<h4 id="org1a289c9"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:44 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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="#org2d77f38">1. Squared distance</a>
|
||||
<li><a href="#org324eb2d">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1b9f16a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org38005e4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd82bfae">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf2ae1ce">1.1.2. C header</a></li>
|
||||
<li><a href="#org5429164">1.1.3. Source</a></li>
|
||||
<li><a href="#orge060b9e">1.1.4. Performance</a></li>
|
||||
<li><a href="#orgfdd21f6">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbccce40">1.1.2. C header</a></li>
|
||||
<li><a href="#org83a89df">1.1.3. Source</a></li>
|
||||
<li><a href="#orgdb8ed08">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6185d44">2. Distance</a>
|
||||
<li><a href="#orge917841">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org139dc76">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgbde722b">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf1fa8a7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4097f19">2.1.2. C header</a></li>
|
||||
<li><a href="#org68030b2">2.1.3. Source</a></li>
|
||||
<li><a href="#org317632f">2.1.4. Performance</a></li>
|
||||
<li><a href="#org440081b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org16d10f1">2.1.2. C header</a></li>
|
||||
<li><a href="#org6cd4714">2.1.3. Source</a></li>
|
||||
<li><a href="#org8155520">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29ff894">3. Rescaled Distance</a>
|
||||
<li><a href="#orgaebdc06">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org7902610">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org99334a3">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org81fe0aa">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org51db65f">3.1.2. C header</a></li>
|
||||
<li><a href="#org81e5db1">3.1.3. Source</a></li>
|
||||
<li><a href="#orga3d25e5">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgfc4c177">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge2498f4">3.1.2. C header</a></li>
|
||||
<li><a href="#orga7549a6">3.1.3. Source</a></li>
|
||||
<li><a href="#orgf372299">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1916bcd">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org0f0f283">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org9a79d1c">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#org79deca9">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#org985e302">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdd0b168">4.1.2. C header</a></li>
|
||||
<li><a href="#orgf4591ca">4.1.3. Source</a></li>
|
||||
<li><a href="#org1fb6846">4.1.4. Performance</a></li>
|
||||
<li><a href="#org967be8e">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org4bbb386">4.1.2. C header</a></li>
|
||||
<li><a href="#org8557910">4.1.3. Source</a></li>
|
||||
<li><a href="#orgd70c379">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-org2d77f38" class="outline-2">
|
||||
<h2 id="org2d77f38"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org324eb2d" class="outline-2">
|
||||
<h2 id="org324eb2d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1b9f16a" class="outline-3">
|
||||
<h3 id="org1b9f16a"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org38005e4" class="outline-3">
|
||||
<h3 id="org38005e4"><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="org6846fdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd124ac1" 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-orgd82bfae" class="outline-4">
|
||||
<h4 id="orgd82bfae"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfdd21f6" class="outline-4">
|
||||
<h4 id="orgfdd21f6"><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-orgf2ae1ce" class="outline-4">
|
||||
<h4 id="orgf2ae1ce"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbccce40" class="outline-4">
|
||||
<h4 id="orgbccce40"><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-org5429164" class="outline-4">
|
||||
<h4 id="org5429164"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org83a89df" class="outline-4">
|
||||
<h4 id="org83a89df"><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-orge060b9e" class="outline-4">
|
||||
<h4 id="orge060b9e"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgdb8ed08" class="outline-4">
|
||||
<h4 id="orgdb8ed08"><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-org6185d44" class="outline-2">
|
||||
<h2 id="org6185d44"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orge917841" class="outline-2">
|
||||
<h2 id="orge917841"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org139dc76" class="outline-3">
|
||||
<h3 id="org139dc76"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgbde722b" class="outline-3">
|
||||
<h3 id="orgbde722b"><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="org82d1990" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc73d974" 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-orgf1fa8a7" class="outline-4">
|
||||
<h4 id="orgf1fa8a7"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org440081b" class="outline-4">
|
||||
<h4 id="org440081b"><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-org4097f19" class="outline-4">
|
||||
<h4 id="org4097f19"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org16d10f1" class="outline-4">
|
||||
<h4 id="org16d10f1"><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-org68030b2" class="outline-4">
|
||||
<h4 id="org68030b2"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org6cd4714" class="outline-4">
|
||||
<h4 id="org6cd4714"><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-org317632f" class="outline-4">
|
||||
<h4 id="org317632f"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8155520" class="outline-4">
|
||||
<h4 id="org8155520"><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-org29ff894" class="outline-2">
|
||||
<h2 id="org29ff894"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-orgaebdc06" class="outline-2">
|
||||
<h2 id="orgaebdc06"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7902610" class="outline-3">
|
||||
<h3 id="org7902610"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org99334a3" class="outline-3">
|
||||
<h3 id="org99334a3"><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="org6f7c687" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbb5dcff" 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-org81fe0aa" class="outline-4">
|
||||
<h4 id="org81fe0aa"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfc4c177" class="outline-4">
|
||||
<h4 id="orgfc4c177"><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-org51db65f" class="outline-4">
|
||||
<h4 id="org51db65f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge2498f4" class="outline-4">
|
||||
<h4 id="orge2498f4"><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-org81e5db1" class="outline-4">
|
||||
<h4 id="org81e5db1"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga7549a6" class="outline-4">
|
||||
<h4 id="orga7549a6"><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-orga3d25e5" class="outline-4">
|
||||
<h4 id="orga3d25e5"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf372299" class="outline-4">
|
||||
<h4 id="orgf372299"><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-org1916bcd" class="outline-2">
|
||||
<h2 id="org1916bcd"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org0f0f283" class="outline-2">
|
||||
<h2 id="org0f0f283"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org9a79d1c" class="outline-3">
|
||||
<h3 id="org9a79d1c"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org79deca9" class="outline-3">
|
||||
<h3 id="org79deca9"><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="org6af0c1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4aac205" 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-org985e302" class="outline-4">
|
||||
<h4 id="org985e302"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org967be8e" class="outline-4">
|
||||
<h4 id="org967be8e"><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-orgdd0b168" class="outline-4">
|
||||
<h4 id="orgdd0b168"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4bbb386" class="outline-4">
|
||||
<h4 id="org4bbb386"><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-orgf4591ca" class="outline-4">
|
||||
<h4 id="orgf4591ca"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8557910" class="outline-4">
|
||||
<h4 id="org8557910"><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-org1fb6846" class="outline-4">
|
||||
<h4 id="org1fb6846"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd70c379" class="outline-4">
|
||||
<h4 id="orgd70c379"><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: 2021-11-17 Wed 16:44</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,77 +333,77 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org980a04f">1. Context</a>
|
||||
<li><a href="#orgc0f312a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga0b7f7c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf3e1556">1.2. Access functions</a>
|
||||
<li><a href="#orgf37bba4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc2c0e24">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org7c93ef9">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgba584d2">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org5c59175">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org97eb84f">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgebe99e1">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org2bf0992">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org92e89c4">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org0e86c86">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdce3fdb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org73ad90b">1.4. Test</a></li>
|
||||
<li><a href="#org104e510">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2606d0a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd9e2b43">2. Computation</a>
|
||||
<li><a href="#org982a2e1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf52c528">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgb738e9b">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcf7fcd">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd9f2b99">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgd8f5f09">2.1.3. Test</a></li>
|
||||
<li><a href="#orgbfb1514">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf9189c8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org242bc5f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3dcd557">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org3702f7c">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org82872cb">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf008523">2.2.2. Compute</a></li>
|
||||
<li><a href="#org74ea9a0">2.2.3. Test</a></li>
|
||||
<li><a href="#org7cccdfc">2.2.1. Get</a></li>
|
||||
<li><a href="#org5b5c070">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6de332f">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50d64a2">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgbfbe5e0">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org3c4e825">2.3.1. Get</a></li>
|
||||
<li><a href="#orgeb9a83e">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb319068">2.3.3. Test</a></li>
|
||||
<li><a href="#org849a59a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf701da6">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb22e63f">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2a210d2">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org239e988">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org1bce04b">2.4.1. Get</a></li>
|
||||
<li><a href="#orga7821fb">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd4c94af">2.4.3. Test</a></li>
|
||||
<li><a href="#org8a57b0c">2.4.1. Get</a></li>
|
||||
<li><a href="#org8c3664e">2.4.2. Compute</a></li>
|
||||
<li><a href="#org80248a0">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb9b67ae">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orga9c0183">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org282cc4a">2.5.1. Get</a></li>
|
||||
<li><a href="#org7997f4e">2.5.2. Compute</a></li>
|
||||
<li><a href="#orge89f684">2.5.3. Test</a></li>
|
||||
<li><a href="#org0df0141">2.5.1. Get</a></li>
|
||||
<li><a href="#org294a9cd">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgbc8edb0">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ba7841">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orge51d568">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd5048d7">2.6.1. Get</a></li>
|
||||
<li><a href="#orgb0f87ed">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgf500d98">2.6.3. Test</a></li>
|
||||
<li><a href="#orgc0a0c77">2.6.1. Get</a></li>
|
||||
<li><a href="#org3434492">2.6.2. Compute</a></li>
|
||||
<li><a href="#org22bce37">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02e10af">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orga1efaca">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org1e6cb7e">2.7.1. Get</a></li>
|
||||
<li><a href="#org0af2d7d">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgc246db9">2.7.3. Test</a></li>
|
||||
<li><a href="#org502e108">2.7.1. Get</a></li>
|
||||
<li><a href="#org8d5fde5">2.7.2. Compute</a></li>
|
||||
<li><a href="#org67255a9">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org16c9307">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org6d76c2b">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org0e2334d">2.8.1. Get</a></li>
|
||||
<li><a href="#org814931c">2.8.2. Compute</a></li>
|
||||
<li><a href="#org0cbe7c6">2.8.3. Test</a></li>
|
||||
<li><a href="#org2067216">2.8.1. Get</a></li>
|
||||
<li><a href="#orgea3563e">2.8.2. Compute</a></li>
|
||||
<li><a href="#org1cfae4e">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -412,8 +412,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org980a04f" class="outline-2">
|
||||
<h2 id="org980a04f"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgc0f312a" class="outline-2">
|
||||
<h2 id="orgc0f312a"><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:
|
||||
@ -612,8 +612,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0b7f7c" class="outline-3">
|
||||
<h3 id="orga0b7f7c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf37bba4" class="outline-3">
|
||||
<h3 id="orgf37bba4"><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> {
|
||||
@ -692,8 +692,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf3e1556" class="outline-3">
|
||||
<h3 id="orgf3e1556"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc2c0e24" class="outline-3">
|
||||
<h3 id="orgc2c0e24"><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
|
||||
@ -705,12 +705,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c93ef9" class="outline-4">
|
||||
<h4 id="org7c93ef9"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgebe99e1" class="outline-4">
|
||||
<h4 id="orgebe99e1"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba584d2" class="outline-4">
|
||||
<h4 id="orgba584d2"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org2bf0992" class="outline-4">
|
||||
<h4 id="org2bf0992"><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
|
||||
@ -719,12 +719,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5c59175" class="outline-4">
|
||||
<h4 id="org5c59175"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org92e89c4" class="outline-4">
|
||||
<h4 id="org92e89c4"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97eb84f" class="outline-4">
|
||||
<h4 id="org97eb84f"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org0e86c86" class="outline-4">
|
||||
<h4 id="org0e86c86"><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
|
||||
@ -768,8 +768,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdce3fdb" class="outline-3">
|
||||
<h3 id="orgdce3fdb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org104e510" class="outline-3">
|
||||
<h3 id="org104e510"><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
|
||||
@ -856,8 +856,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73ad90b" class="outline-3">
|
||||
<h3 id="org73ad90b"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org2606d0a" class="outline-3">
|
||||
<h3 id="org2606d0a"><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>*/
|
||||
@ -963,8 +963,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9e2b43" class="outline-2">
|
||||
<h2 id="orgd9e2b43"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org982a2e1" class="outline-2">
|
||||
<h2 id="org982a2e1"><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
|
||||
@ -977,12 +977,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf52c528" class="outline-3">
|
||||
<h3 id="orgf52c528"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgb738e9b" class="outline-3">
|
||||
<h3 id="orgb738e9b"><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-orgbcf7fcd" class="outline-4">
|
||||
<h4 id="orgbcf7fcd"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbfb1514" class="outline-4">
|
||||
<h4 id="orgbfb1514"><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>);
|
||||
@ -991,10 +991,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9f2b99" class="outline-4">
|
||||
<h4 id="orgd9f2b99"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf9189c8" class="outline-4">
|
||||
<h4 id="orgf9189c8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org68e6c0f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6648595" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1090,8 +1090,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8f5f09" class="outline-4">
|
||||
<h4 id="orgd8f5f09"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org242bc5f" class="outline-4">
|
||||
<h4 id="org242bc5f"><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>));
|
||||
@ -1125,8 +1125,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dcd557" class="outline-3">
|
||||
<h3 id="org3dcd557"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org3702f7c" class="outline-3">
|
||||
<h3 id="org3702f7c"><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
|
||||
@ -1144,8 +1144,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82872cb" class="outline-4">
|
||||
<h4 id="org82872cb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7cccdfc" class="outline-4">
|
||||
<h4 id="org7cccdfc"><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>);
|
||||
@ -1154,10 +1154,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf008523" class="outline-4">
|
||||
<h4 id="orgf008523"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org5b5c070" class="outline-4">
|
||||
<h4 id="org5b5c070"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgb3f0c44" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0265678" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1262,8 +1262,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74ea9a0" class="outline-4">
|
||||
<h4 id="org74ea9a0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org6de332f" class="outline-4">
|
||||
<h4 id="org6de332f"><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>));
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org50d64a2" class="outline-3">
|
||||
<h3 id="org50d64a2"><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-orgbfbe5e0" class="outline-3">
|
||||
<h3 id="orgbfbe5e0"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1310,8 +1310,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c4e825" class="outline-4">
|
||||
<h4 id="org3c4e825"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org849a59a" class="outline-4">
|
||||
<h4 id="org849a59a"><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>);
|
||||
@ -1320,10 +1320,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb9a83e" class="outline-4">
|
||||
<h4 id="orgeb9a83e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf701da6" class="outline-4">
|
||||
<h4 id="orgf701da6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org5e10d51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2be7ba6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1428,8 +1428,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb319068" class="outline-4">
|
||||
<h4 id="orgb319068"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb22e63f" class="outline-4">
|
||||
<h4 id="orgb22e63f"><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>));
|
||||
@ -1464,8 +1464,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a210d2" class="outline-3">
|
||||
<h3 id="org2a210d2"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org239e988" class="outline-3">
|
||||
<h3 id="org239e988"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1483,8 +1483,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bce04b" class="outline-4">
|
||||
<h4 id="org1bce04b"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org8a57b0c" class="outline-4">
|
||||
<h4 id="org8a57b0c"><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_ee_potential</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;">ee_pot</span>);
|
||||
@ -1493,10 +1493,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga7821fb" class="outline-4">
|
||||
<h4 id="orga7821fb"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org8c3664e" class="outline-4">
|
||||
<h4 id="org8c3664e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org884c56b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1e1d4f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1604,8 +1604,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd4c94af" class="outline-4">
|
||||
<h4 id="orgd4c94af"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org80248a0" class="outline-4">
|
||||
<h4 id="org80248a0"><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: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1617,12 +1617,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb9b67ae" class="outline-3">
|
||||
<h3 id="orgb9b67ae"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orga9c0183" class="outline-3">
|
||||
<h3 id="orga9c0183"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org282cc4a" class="outline-4">
|
||||
<h4 id="org282cc4a"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org0df0141" class="outline-4">
|
||||
<h4 id="org0df0141"><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</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>);
|
||||
@ -1631,10 +1631,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7997f4e" class="outline-4">
|
||||
<h4 id="org7997f4e"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org294a9cd" class="outline-4">
|
||||
<h4 id="org294a9cd"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org573e875" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org62d88f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1751,8 +1751,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge89f684" class="outline-4">
|
||||
<h4 id="orge89f684"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgbc8edb0" class="outline-4">
|
||||
<h4 id="orgbc8edb0"><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">
|
||||
@ -1800,8 +1800,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ba7841" class="outline-3">
|
||||
<h3 id="org3ba7841"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orge51d568" class="outline-3">
|
||||
<h3 id="orge51d568"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1819,8 +1819,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5048d7" class="outline-4">
|
||||
<h4 id="orgd5048d7"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgc0a0c77" class="outline-4">
|
||||
<h4 id="orgc0a0c77"><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</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>);
|
||||
@ -1829,10 +1829,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0f87ed" class="outline-4">
|
||||
<h4 id="orgb0f87ed"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org3434492" class="outline-4">
|
||||
<h4 id="org3434492"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org984c359" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb90dfaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,8 +1964,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf500d98" class="outline-4">
|
||||
<h4 id="orgf500d98"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org22bce37" class="outline-4">
|
||||
<h4 id="org22bce37"><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">
|
||||
@ -2013,8 +2013,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02e10af" class="outline-3">
|
||||
<h3 id="org02e10af"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orga1efaca" class="outline-3">
|
||||
<h3 id="orga1efaca"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2026,8 +2026,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e6cb7e" class="outline-4">
|
||||
<h4 id="org1e6cb7e"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org502e108" class="outline-4">
|
||||
<h4 id="org502e108"><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_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>);
|
||||
@ -2036,10 +2036,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0af2d7d" class="outline-4">
|
||||
<h4 id="org0af2d7d"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org8d5fde5" class="outline-4">
|
||||
<h4 id="org8d5fde5"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org9538712" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d71389" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2172,8 +2172,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc246db9" class="outline-4">
|
||||
<h4 id="orgc246db9"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org67255a9" class="outline-4">
|
||||
<h4 id="org67255a9"><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">
|
||||
@ -2225,8 +2225,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16c9307" class="outline-3">
|
||||
<h3 id="org16c9307"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org6d76c2b" class="outline-3">
|
||||
<h3 id="org6d76c2b"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2244,8 +2244,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e2334d" class="outline-4">
|
||||
<h4 id="org0e2334d"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org2067216" class="outline-4">
|
||||
<h4 id="org2067216"><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_electron_en_potential</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;">en_pot</span>);
|
||||
@ -2254,10 +2254,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org814931c" class="outline-4">
|
||||
<h4 id="org814931c"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orgea3563e" class="outline-4">
|
||||
<h4 id="orgea3563e"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org940bb77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b4f3dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2383,8 +2383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cbe7c6" class="outline-4">
|
||||
<h4 id="org0cbe7c6"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org1cfae4e" class="outline-4">
|
||||
<h4 id="org1cfae4e"><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: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2400,7 +2400,7 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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="#org7387bab">1. Decoding errors</a></li>
|
||||
<li><a href="#orga12da83">2. Data structure in context</a></li>
|
||||
<li><a href="#org21709ca">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orga5efde2">4. Get the error</a></li>
|
||||
<li><a href="#org486c5f8">5. Failing</a></li>
|
||||
<li><a href="#orgfdd9864">1. Decoding errors</a></li>
|
||||
<li><a href="#org2f34199">2. Data structure in context</a></li>
|
||||
<li><a href="#org61a5eb2">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org6a3ec2d">4. Get the error</a></li>
|
||||
<li><a href="#org113b6d0">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7387bab" class="outline-2">
|
||||
<h2 id="org7387bab"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orgfdd9864" class="outline-2">
|
||||
<h2 id="orgfdd9864"><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-orga12da83" class="outline-2">
|
||||
<h2 id="orga12da83"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org2f34199" class="outline-2">
|
||||
<h2 id="org2f34199"><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-org21709ca" class="outline-2">
|
||||
<h2 id="org21709ca"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org61a5eb2" class="outline-2">
|
||||
<h2 id="org61a5eb2"><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-orga5efde2" class="outline-2">
|
||||
<h2 id="orga5efde2"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org6a3ec2d" class="outline-2">
|
||||
<h2 id="org6a3ec2d"><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
|
||||
@ -575,8 +575,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org486c5f8" class="outline-2">
|
||||
<h2 id="org486c5f8"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org113b6d0" class="outline-2">
|
||||
<h2 id="org113b6d0"><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
|
||||
@ -639,7 +639,7 @@ 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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:44 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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="#org289e467">1. Context</a>
|
||||
<li><a href="#org0621844">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org63abdc2">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbcb45fd">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf3eaebb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org70a2050">1.4. Test</a></li>
|
||||
<li><a href="#org8df606f">1.1. Data structure</a></li>
|
||||
<li><a href="#org521a0b8">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdfa22d8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4880af3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org48ae24f">2. Computation</a>
|
||||
<li><a href="#org2b6f95f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7a64a09">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org96ea77f">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org64899ed">2.1.1. Get</a></li>
|
||||
<li><a href="#org4d544d7">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0d18568">2.1.3. Test</a></li>
|
||||
<li><a href="#org56b6552">2.1.1. Get</a></li>
|
||||
<li><a href="#orge6e0e61">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgfca26e4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org347ec61">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgd083851">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org02878d0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcd3185d">2.2.2. Compute</a></li>
|
||||
<li><a href="#org8a2dc57">2.2.3. Test</a></li>
|
||||
<li><a href="#org829a102">2.2.1. Get</a></li>
|
||||
<li><a href="#org9345b1c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1d9ca01">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb3dc027">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org652b85f">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org177b209">2.3.1. Get</a></li>
|
||||
<li><a href="#org43fec4f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5301618">2.3.3. Test</a></li>
|
||||
<li><a href="#org71470db">2.3.1. Get</a></li>
|
||||
<li><a href="#orga475827">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6d4ae72">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d55fb4">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org4effa01">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org337ecf0">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd550ff5">2.4.2. Compute</a></li>
|
||||
<li><a href="#org9f9f8d3">2.4.3. Test</a></li>
|
||||
<li><a href="#org91c894c">2.4.1. Get</a></li>
|
||||
<li><a href="#org46328b2">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgbba6225">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org021e878">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org10e5c70">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd89aa6f">2.5.1. Get</a></li>
|
||||
<li><a href="#orga7b2112">2.5.2. Compute</a></li>
|
||||
<li><a href="#org9b8c2a0">2.5.3. Test</a></li>
|
||||
<li><a href="#org2e0a05d">2.5.1. Get</a></li>
|
||||
<li><a href="#org21b2a78">2.5.2. Compute</a></li>
|
||||
<li><a href="#org4e970aa">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org670df3d">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orga79da7a">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgb95eb14">2.6.1. Get</a></li>
|
||||
<li><a href="#org8f0b817">2.6.2. Compute</a></li>
|
||||
<li><a href="#org3642409">2.6.3. Test</a></li>
|
||||
<li><a href="#org0e7c8c9">2.6.1. Get</a></li>
|
||||
<li><a href="#org873de4c">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgd18859f">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org48cafb0">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org0f4e430">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org00bc8ff">2.7.1. Get</a></li>
|
||||
<li><a href="#orgd8627bc">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgf0555d3">2.7.3. Test</a></li>
|
||||
<li><a href="#org58866fa">2.7.1. Get</a></li>
|
||||
<li><a href="#org8d08655">2.7.2. Compute</a></li>
|
||||
<li><a href="#org63ef097">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3be8171">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgb84f005">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgd2d7b61">2.8.1. Get</a></li>
|
||||
<li><a href="#orgf77d8fb">2.8.2. Compute</a></li>
|
||||
<li><a href="#org48241da">2.8.3. Test</a></li>
|
||||
<li><a href="#org0cae51e">2.8.1. Get</a></li>
|
||||
<li><a href="#org9e1e6c7">2.8.2. Compute</a></li>
|
||||
<li><a href="#org1248ff4">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87c066c">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org6fcefe6">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org7adb1f4">2.9.1. Get</a></li>
|
||||
<li><a href="#org43941af">2.9.2. Compute</a></li>
|
||||
<li><a href="#org296152e">2.9.3. Test</a></li>
|
||||
<li><a href="#orgb3d0cd9">2.9.1. Get</a></li>
|
||||
<li><a href="#orgfce3e54">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgd542593">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f36d50">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgd407ee5">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6f7d95b">2.10.1. Get</a></li>
|
||||
<li><a href="#org981f44c">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgf792ba8">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org91c4613">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgee11cd8">2.10.5. Test</a></li>
|
||||
<li><a href="#org2dabb78">2.10.1. Get</a></li>
|
||||
<li><a href="#org9d1c631">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org8cf7328">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org9b09642">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orga7ebdc1">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d5835b">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org05cc4d3">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga7a9c0f">2.11.1. Get</a></li>
|
||||
<li><a href="#org55e0d5d">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgb91b8cc">2.11.3. Test</a></li>
|
||||
<li><a href="#org71c44ab">2.11.1. Get</a></li>
|
||||
<li><a href="#org92713fc">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgf784c38">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2966e3d">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org52bf7dc">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orge51a20b">2.12.1. Get</a></li>
|
||||
<li><a href="#orgabdd2b5">2.12.2. Compute</a></li>
|
||||
<li><a href="#org2954add">2.12.3. Test</a></li>
|
||||
<li><a href="#org8a2b4cb">2.12.1. Get</a></li>
|
||||
<li><a href="#org29e2c55">2.12.2. Compute</a></li>
|
||||
<li><a href="#org577ef8b">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-org289e467" class="outline-2">
|
||||
<h2 id="org289e467"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0621844" class="outline-2">
|
||||
<h2 id="org0621844"><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="org5d39735" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge23a4aa" 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="org4fe6699"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="orgfb7de33"><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-org63abdc2" class="outline-3">
|
||||
<h3 id="org63abdc2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8df606f" class="outline-3">
|
||||
<h3 id="org8df606f"><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-orgbcb45fd" class="outline-3">
|
||||
<h3 id="orgbcb45fd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org521a0b8" class="outline-3">
|
||||
<h3 id="org521a0b8"><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-orgf3eaebb" class="outline-3">
|
||||
<h3 id="orgf3eaebb"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdfa22d8" class="outline-3">
|
||||
<h3 id="orgdfa22d8"><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-org70a2050" class="outline-3">
|
||||
<h3 id="org70a2050"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4880af3" class="outline-3">
|
||||
<h3 id="org4880af3"><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-org48ae24f" class="outline-2">
|
||||
<h2 id="org48ae24f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org2b6f95f" class="outline-2">
|
||||
<h2 id="org2b6f95f"><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-org7a64a09" class="outline-3">
|
||||
<h3 id="org7a64a09"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org96ea77f" class="outline-3">
|
||||
<h3 id="org96ea77f"><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-org64899ed" class="outline-4">
|
||||
<h4 id="org64899ed"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org56b6552" class="outline-4">
|
||||
<h4 id="org56b6552"><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-org4d544d7" class="outline-4">
|
||||
<h4 id="org4d544d7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orge6e0e61" class="outline-4">
|
||||
<h4 id="orge6e0e61"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf4af563" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org092c27b" 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-org0d18568" class="outline-4">
|
||||
<h4 id="org0d18568"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgfca26e4" class="outline-4">
|
||||
<h4 id="orgfca26e4"><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-org347ec61" class="outline-3">
|
||||
<h3 id="org347ec61"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgd083851" class="outline-3">
|
||||
<h3 id="orgd083851"><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-org02878d0" class="outline-4">
|
||||
<h4 id="org02878d0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org829a102" class="outline-4">
|
||||
<h4 id="org829a102"><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-orgcd3185d" class="outline-4">
|
||||
<h4 id="orgcd3185d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org9345b1c" class="outline-4">
|
||||
<h4 id="org9345b1c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org08429ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf0e1b0e" 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-org8a2dc57" class="outline-4">
|
||||
<h4 id="org8a2dc57"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org1d9ca01" class="outline-4">
|
||||
<h4 id="org1d9ca01"><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-orgb3dc027" class="outline-3">
|
||||
<h3 id="orgb3dc027"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org652b85f" class="outline-3">
|
||||
<h3 id="org652b85f"><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-org177b209" class="outline-4">
|
||||
<h4 id="org177b209"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org71470db" class="outline-4">
|
||||
<h4 id="org71470db"><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-org43fec4f" class="outline-4">
|
||||
<h4 id="org43fec4f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orga475827" class="outline-4">
|
||||
<h4 id="orga475827"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orge558ce3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org19617c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org5301618" class="outline-4">
|
||||
<h4 id="org5301618"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org6d4ae72" class="outline-4">
|
||||
<h4 id="org6d4ae72"><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-org8d55fb4" class="outline-3">
|
||||
<h3 id="org8d55fb4"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org4effa01" class="outline-3">
|
||||
<h3 id="org4effa01"><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-org337ecf0" class="outline-4">
|
||||
<h4 id="org337ecf0"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org91c894c" class="outline-4">
|
||||
<h4 id="org91c894c"><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-orgd550ff5" class="outline-4">
|
||||
<h4 id="orgd550ff5"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org46328b2" class="outline-4">
|
||||
<h4 id="org46328b2"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org2ddf8fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgebc1ac6" 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-org9f9f8d3" class="outline-4">
|
||||
<h4 id="org9f9f8d3"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgbba6225" class="outline-4">
|
||||
<h4 id="orgbba6225"><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-org021e878" class="outline-3">
|
||||
<h3 id="org021e878"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org10e5c70" class="outline-3">
|
||||
<h3 id="org10e5c70"><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-orgd89aa6f" class="outline-4">
|
||||
<h4 id="orgd89aa6f"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2e0a05d" class="outline-4">
|
||||
<h4 id="org2e0a05d"><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-orga7b2112" class="outline-4">
|
||||
<h4 id="orga7b2112"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org21b2a78" class="outline-4">
|
||||
<h4 id="org21b2a78"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgb92eb67" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4c7cb84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9b8c2a0" class="outline-4">
|
||||
<h4 id="org9b8c2a0"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org4e970aa" class="outline-4">
|
||||
<h4 id="org4e970aa"><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-org670df3d" class="outline-3">
|
||||
<h3 id="org670df3d"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orga79da7a" class="outline-3">
|
||||
<h3 id="orga79da7a"><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-orgb95eb14" class="outline-4">
|
||||
<h4 id="orgb95eb14"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org0e7c8c9" class="outline-4">
|
||||
<h4 id="org0e7c8c9"><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-org8f0b817" class="outline-4">
|
||||
<h4 id="org8f0b817"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org873de4c" class="outline-4">
|
||||
<h4 id="org873de4c"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgd3327a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge1a011c" 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-org3642409" class="outline-4">
|
||||
<h4 id="org3642409"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgd18859f" class="outline-4">
|
||||
<h4 id="orgd18859f"><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-org48cafb0" class="outline-3">
|
||||
<h3 id="org48cafb0"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org0f4e430" class="outline-3">
|
||||
<h3 id="org0f4e430"><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-org00bc8ff" class="outline-4">
|
||||
<h4 id="org00bc8ff"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org58866fa" class="outline-4">
|
||||
<h4 id="org58866fa"><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-orgd8627bc" class="outline-4">
|
||||
<h4 id="orgd8627bc"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org8d08655" class="outline-4">
|
||||
<h4 id="org8d08655"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org3b41560" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6602db1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf0555d3" class="outline-4">
|
||||
<h4 id="orgf0555d3"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org63ef097" class="outline-4">
|
||||
<h4 id="org63ef097"><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-org3be8171" class="outline-3">
|
||||
<h3 id="org3be8171"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgb84f005" class="outline-3">
|
||||
<h3 id="orgb84f005"><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-orgd2d7b61" class="outline-4">
|
||||
<h4 id="orgd2d7b61"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org0cae51e" class="outline-4">
|
||||
<h4 id="org0cae51e"><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-orgf77d8fb" class="outline-4">
|
||||
<h4 id="orgf77d8fb"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org9e1e6c7" class="outline-4">
|
||||
<h4 id="org9e1e6c7"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org887926a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge740596" 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-org48241da" class="outline-4">
|
||||
<h4 id="org48241da"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org1248ff4" class="outline-4">
|
||||
<h4 id="org1248ff4"><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-org87c066c" class="outline-3">
|
||||
<h3 id="org87c066c"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org6fcefe6" class="outline-3">
|
||||
<h3 id="org6fcefe6"><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-org7adb1f4" class="outline-4">
|
||||
<h4 id="org7adb1f4"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgb3d0cd9" class="outline-4">
|
||||
<h4 id="orgb3d0cd9"><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-org43941af" class="outline-4">
|
||||
<h4 id="org43941af"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfce3e54" class="outline-4">
|
||||
<h4 id="orgfce3e54"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org45f2023" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ed7da6" 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-org296152e" class="outline-4">
|
||||
<h4 id="org296152e"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgd542593" class="outline-4">
|
||||
<h4 id="orgd542593"><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-org8f36d50" class="outline-3">
|
||||
<h3 id="org8f36d50"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgd407ee5" class="outline-3">
|
||||
<h3 id="orgd407ee5"><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-org6f7d95b" class="outline-4">
|
||||
<h4 id="org6f7d95b"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org2dabb78" class="outline-4">
|
||||
<h4 id="org2dabb78"><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-org981f44c" class="outline-4">
|
||||
<h4 id="org981f44c"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org9d1c631" class="outline-4">
|
||||
<h4 id="org9d1c631"><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="orga4f1757" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org002cbf3" 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-orgf792ba8" class="outline-4">
|
||||
<h4 id="orgf792ba8"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org8cf7328" class="outline-4">
|
||||
<h4 id="org8cf7328"><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="orgdba9bbb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf29fe57" 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-org91c4613" class="outline-4">
|
||||
<h4 id="org91c4613"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org9b09642" class="outline-4">
|
||||
<h4 id="org9b09642"><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="org05dff0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb3c916" 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-orgee11cd8" class="outline-4">
|
||||
<h4 id="orgee11cd8"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-orga7ebdc1" class="outline-4">
|
||||
<h4 id="orga7ebdc1"><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-org9d5835b" class="outline-3">
|
||||
<h3 id="org9d5835b"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org05cc4d3" class="outline-3">
|
||||
<h3 id="org05cc4d3"><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-orga7a9c0f" class="outline-4">
|
||||
<h4 id="orga7a9c0f"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org71c44ab" class="outline-4">
|
||||
<h4 id="org71c44ab"><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-org55e0d5d" class="outline-4">
|
||||
<h4 id="org55e0d5d"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org92713fc" class="outline-4">
|
||||
<h4 id="org92713fc"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orgf854be3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8f7fb39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb91b8cc" class="outline-4">
|
||||
<h4 id="orgb91b8cc"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-orgf784c38" class="outline-4">
|
||||
<h4 id="orgf784c38"><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-org2966e3d" class="outline-3">
|
||||
<h3 id="org2966e3d"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org52bf7dc" class="outline-3">
|
||||
<h3 id="org52bf7dc"><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-orge51a20b" class="outline-4">
|
||||
<h4 id="orge51a20b"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org8a2b4cb" class="outline-4">
|
||||
<h4 id="org8a2b4cb"><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-orgabdd2b5" class="outline-4">
|
||||
<h4 id="orgabdd2b5"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org29e2c55" class="outline-4">
|
||||
<h4 id="org29e2c55"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org6ae672c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a9d977" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2954add" class="outline-4">
|
||||
<h4 id="org2954add"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org577ef8b" class="outline-4">
|
||||
<h4 id="org577ef8b"><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: 2021-11-17 Wed 16:44</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgce9cb0e">1. Context</a>
|
||||
<li><a href="#org84aed0c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2ddc94">1.1. Data structure</a></li>
|
||||
<li><a href="#orga537ad1">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc5b71ce">2. Computation</a>
|
||||
<li><a href="#org488df5d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org314b96e">2.1. Kinetic energy</a>
|
||||
<li><a href="#org15c5e78">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5da010">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb28db06">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgac294eb">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd764339">2.1.4. Test</a></li>
|
||||
<li><a href="#orgc9003e5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgec7787e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3eb5ea8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org14aecb3">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb0c8fa4">2.2. Potential energy</a>
|
||||
<li><a href="#org935566a">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga94df7d">2.2.1. Get</a></li>
|
||||
<li><a href="#org9eadc80">2.2.2. Provide</a></li>
|
||||
<li><a href="#org3e7f1e2">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgde7afee">2.2.4. Test</a></li>
|
||||
<li><a href="#org6fbc479">2.2.1. Get</a></li>
|
||||
<li><a href="#org4a2e481">2.2.2. Provide</a></li>
|
||||
<li><a href="#org548a08d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8eecc0f">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb5ee060">2.3. Local energy</a>
|
||||
<li><a href="#orgc3816b1">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfe3049e">2.3.1. Get</a></li>
|
||||
<li><a href="#org4222e78">2.3.2. Provide</a></li>
|
||||
<li><a href="#org66c18cc">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org1c24c56">2.3.4. Test</a></li>
|
||||
<li><a href="#orga2993b7">2.3.1. Get</a></li>
|
||||
<li><a href="#org38bb24c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge04c9b6">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org19a1a85">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgabbcd6b">2.4. Drift vector</a>
|
||||
<li><a href="#org561157e">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgb1b61fc">2.4.1. Get</a></li>
|
||||
<li><a href="#org9e19c37">2.4.2. Provide</a></li>
|
||||
<li><a href="#org5d51910">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org47a8826">2.4.4. Test</a></li>
|
||||
<li><a href="#org7aca07c">2.4.1. Get</a></li>
|
||||
<li><a href="#org20e0b04">2.4.2. Provide</a></li>
|
||||
<li><a href="#org537b73c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org1c0c23b">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce9cb0e" class="outline-2">
|
||||
<h2 id="orgce9cb0e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org84aed0c" class="outline-2">
|
||||
<h2 id="org84aed0c"><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:
|
||||
@ -452,8 +452,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2ddc94" class="outline-3">
|
||||
<h3 id="orgf2ddc94"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga537ad1" class="outline-3">
|
||||
<h3 id="orga537ad1"><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_local_energy_struct</span> {
|
||||
@ -488,12 +488,12 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5b71ce" class="outline-2">
|
||||
<h2 id="orgc5b71ce"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org488df5d" class="outline-2">
|
||||
<h2 id="org488df5d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org314b96e" class="outline-3">
|
||||
<h3 id="org314b96e"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org15c5e78" class="outline-3">
|
||||
<h3 id="org15c5e78"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
@ -517,8 +517,8 @@ case is given as follows:
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf5da010" class="outline-4">
|
||||
<h4 id="orgf5da010"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9003e5" class="outline-4">
|
||||
<h4 id="orgc9003e5"><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_kinetic_energy</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;">kinetic_energy</span>);
|
||||
@ -527,14 +527,14 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28db06" class="outline-4">
|
||||
<h4 id="orgb28db06"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgec7787e" class="outline-4">
|
||||
<h4 id="orgec7787e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac294eb" class="outline-4">
|
||||
<h4 id="orgac294eb"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org3eb5ea8" class="outline-4">
|
||||
<h4 id="org3eb5ea8"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org796d697" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8551352" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,12 +777,12 @@ case is given as follows:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd764339" class="outline-4">
|
||||
<h4 id="orgd764339"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org14aecb3" class="outline-4">
|
||||
<h4 id="org14aecb3"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb0c8fa4" class="outline-3">
|
||||
<h3 id="orgb0c8fa4"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org935566a" class="outline-3">
|
||||
<h3 id="org935566a"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
@ -818,8 +818,8 @@ contributions.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga94df7d" class="outline-4">
|
||||
<h4 id="orga94df7d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6fbc479" class="outline-4">
|
||||
<h4 id="org6fbc479"><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_potential_energy</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;">potential_energy</span>);
|
||||
@ -828,14 +828,14 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9eadc80" class="outline-4">
|
||||
<h4 id="org9eadc80"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org4a2e481" class="outline-4">
|
||||
<h4 id="org4a2e481"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e7f1e2" class="outline-4">
|
||||
<h4 id="org3e7f1e2"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org548a08d" class="outline-4">
|
||||
<h4 id="org548a08d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orge205352" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org842c0a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -963,12 +963,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgde7afee" class="outline-4">
|
||||
<h4 id="orgde7afee"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org8eecc0f" class="outline-4">
|
||||
<h4 id="org8eecc0f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb5ee060" class="outline-3">
|
||||
<h3 id="orgb5ee060"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-orgc3816b1" class="outline-3">
|
||||
<h3 id="orgc3816b1"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
@ -982,8 +982,8 @@ E_L = KE + PE
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfe3049e" class="outline-4">
|
||||
<h4 id="orgfe3049e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orga2993b7" class="outline-4">
|
||||
<h4 id="orga2993b7"><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_local_energy</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;">local_energy</span>);
|
||||
@ -992,14 +992,14 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4222e78" class="outline-4">
|
||||
<h4 id="org4222e78"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org38bb24c" class="outline-4">
|
||||
<h4 id="org38bb24c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66c18cc" class="outline-4">
|
||||
<h4 id="org66c18cc"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orge04c9b6" class="outline-4">
|
||||
<h4 id="orge04c9b6"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org1655458" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org33e3004" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1095,12 +1095,12 @@ E_L = KE + PE
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c24c56" class="outline-4">
|
||||
<h4 id="org1c24c56"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org19a1a85" class="outline-4">
|
||||
<h4 id="org19a1a85"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgabbcd6b" class="outline-3">
|
||||
<h3 id="orgabbcd6b"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org561157e" class="outline-3">
|
||||
<h3 id="org561157e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
@ -1114,8 +1114,8 @@ with the determinant of the wavefunction.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1b61fc" class="outline-4">
|
||||
<h4 id="orgb1b61fc"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org7aca07c" class="outline-4">
|
||||
<h4 id="org7aca07c"><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_drift_vector</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;">drift_vector</span>);
|
||||
@ -1124,14 +1124,14 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e19c37" class="outline-4">
|
||||
<h4 id="org9e19c37"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org20e0b04" class="outline-4">
|
||||
<h4 id="org20e0b04"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d51910" class="outline-4">
|
||||
<h4 id="org5d51910"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org537b73c" class="outline-4">
|
||||
<h4 id="org537b73c"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orge8e5501" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgddf1a4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1352,15 +1352,15 @@ with the determinant of the wavefunction.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47a8826" class="outline-4">
|
||||
<h4 id="org47a8826"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org1c0c23b" class="outline-4">
|
||||
<h4 id="org1c0c23b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<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="#org2161769">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org7faeb18">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org8b9bd6b">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org9b2cd33">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgba37217">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgeaa4892">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2161769" class="outline-2">
|
||||
<h2 id="org2161769"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org9b2cd33" class="outline-2">
|
||||
<h2 id="org9b2cd33"><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-org7faeb18" class="outline-2">
|
||||
<h2 id="org7faeb18"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgba37217" class="outline-2">
|
||||
<h2 id="orgba37217"><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-org8b9bd6b" class="outline-2">
|
||||
<h2 id="org8b9bd6b"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgeaa4892" class="outline-2">
|
||||
<h2 id="orgeaa4892"><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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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="#org656d5dd">1. Context</a>
|
||||
<li><a href="#org4597211">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4eca8f">1.1. Data structure</a></li>
|
||||
<li><a href="#org09688bc">1.2. Access functions</a></li>
|
||||
<li><a href="#org6a95f7d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd1fcdce">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb427afe">1.2. Access functions</a></li>
|
||||
<li><a href="#org392fe79">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd796bd8">2. Computation</a>
|
||||
<li><a href="#org4544007">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbcc2cf9">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgaa50951">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org9227cf7">2.1.1. Get</a></li>
|
||||
<li><a href="#org4bafd77">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb80b821">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgf50a696">2.1.4. Test</a></li>
|
||||
<li><a href="#orgc4c255c">2.1.1. Get</a></li>
|
||||
<li><a href="#org96c3e37">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgcbbc62a">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgeea757a">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-org656d5dd" class="outline-2">
|
||||
<h2 id="org656d5dd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4597211" class="outline-2">
|
||||
<h2 id="org4597211"><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:
|
||||
@ -397,8 +397,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc4eca8f" class="outline-3">
|
||||
<h3 id="orgc4eca8f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd1fcdce" class="outline-3">
|
||||
<h3 id="orgd1fcdce"><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> {
|
||||
@ -447,8 +447,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org09688bc" class="outline-3">
|
||||
<h3 id="org09688bc"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb427afe" class="outline-3">
|
||||
<h3 id="orgb427afe"><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
|
||||
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a95f7d" class="outline-3">
|
||||
<h3 id="org6a95f7d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org392fe79" class="outline-3">
|
||||
<h3 id="org392fe79"><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
|
||||
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd796bd8" class="outline-2">
|
||||
<h2 id="orgd796bd8"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4544007" class="outline-2">
|
||||
<h2 id="org4544007"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbcc2cf9" class="outline-3">
|
||||
<h3 id="orgbcc2cf9"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgaa50951" class="outline-3">
|
||||
<h3 id="orgaa50951"><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-org9227cf7" class="outline-4">
|
||||
<h4 id="org9227cf7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgc4c255c" class="outline-4">
|
||||
<h4 id="orgc4c255c"><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>);
|
||||
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bafd77" class="outline-4">
|
||||
<h4 id="org4bafd77"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org96c3e37" class="outline-4">
|
||||
<h4 id="org96c3e37"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb80b821" class="outline-4">
|
||||
<h4 id="orgb80b821"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgcbbc62a" class="outline-4">
|
||||
<h4 id="orgcbbc62a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org3b635db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org46a67ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf50a696" class="outline-4">
|
||||
<h4 id="orgf50a696"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgeea757a" class="outline-4">
|
||||
<h4 id="orgeea757a"><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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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="#org660b0f9">1. Context</a>
|
||||
<li><a href="#orgdc2842e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge9e1109">1.1. Data structure</a></li>
|
||||
<li><a href="#orgae28e76">1.2. Access functions</a></li>
|
||||
<li><a href="#orgec820e5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgd64ecf2">1.4. Test</a></li>
|
||||
<li><a href="#org8803d03">1.1. Data structure</a></li>
|
||||
<li><a href="#org02fcc98">1.2. Access functions</a></li>
|
||||
<li><a href="#orgac898d9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4b381cc">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e534b1">2. Computation</a>
|
||||
<li><a href="#org95b1880">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1e4d1c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org0af539e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orga77f529">2.1.1. Get</a></li>
|
||||
<li><a href="#org984a641">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgabd577e">2.1.3. Test</a></li>
|
||||
<li><a href="#org8ef2231">2.1.1. Get</a></li>
|
||||
<li><a href="#org67f9afc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0dd0423">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5040727">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org86621df">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2e88efa">2.2.1. Get</a></li>
|
||||
<li><a href="#org3f9db71">2.2.2. Compute</a></li>
|
||||
<li><a href="#org45d0f32">2.2.3. Test</a></li>
|
||||
<li><a href="#org4486ee1">2.2.1. Get</a></li>
|
||||
<li><a href="#org709783b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3401c45">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebe128d">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgf271aab">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org2e20984">2.3.1. Get</a></li>
|
||||
<li><a href="#org85db6f2">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgdb5e2b5">2.3.3. Test</a></li>
|
||||
<li><a href="#orgdbbbe72">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcf9f65e">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9e823bb">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-org660b0f9" class="outline-2">
|
||||
<h2 id="org660b0f9"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdc2842e" class="outline-2">
|
||||
<h2 id="orgdc2842e"><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:
|
||||
@ -486,8 +486,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9e1109" class="outline-3">
|
||||
<h3 id="orge9e1109"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org8803d03" class="outline-3">
|
||||
<h3 id="org8803d03"><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> {
|
||||
@ -545,8 +545,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae28e76" class="outline-3">
|
||||
<h3 id="orgae28e76"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org02fcc98" class="outline-3">
|
||||
<h3 id="org02fcc98"><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
|
||||
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec820e5" class="outline-3">
|
||||
<h3 id="orgec820e5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgac898d9" class="outline-3">
|
||||
<h3 id="orgac898d9"><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
|
||||
@ -596,8 +596,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd64ecf2" class="outline-3">
|
||||
<h3 id="orgd64ecf2"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org4b381cc" class="outline-3">
|
||||
<h3 id="org4b381cc"><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;
|
||||
@ -681,8 +681,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e534b1" class="outline-2">
|
||||
<h2 id="org3e534b1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org95b1880" class="outline-2">
|
||||
<h2 id="org95b1880"><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
|
||||
@ -695,12 +695,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1e4d1c" class="outline-3">
|
||||
<h3 id="orgd1e4d1c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org0af539e" class="outline-3">
|
||||
<h3 id="org0af539e"><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-orga77f529" class="outline-4">
|
||||
<h4 id="orga77f529"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8ef2231" class="outline-4">
|
||||
<h4 id="org8ef2231"><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>);
|
||||
@ -709,10 +709,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org984a641" class="outline-4">
|
||||
<h4 id="org984a641"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org67f9afc" class="outline-4">
|
||||
<h4 id="org67f9afc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org744b5fc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0629ca5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -790,8 +790,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabd577e" class="outline-4">
|
||||
<h4 id="orgabd577e"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0dd0423" class="outline-4">
|
||||
<h4 id="org0dd0423"><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>*/
|
||||
@ -810,12 +810,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5040727" class="outline-3">
|
||||
<h3 id="org5040727"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org86621df" class="outline-3">
|
||||
<h3 id="org86621df"><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-org2e88efa" class="outline-4">
|
||||
<h4 id="org2e88efa"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org4486ee1" class="outline-4">
|
||||
<h4 id="org4486ee1"><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>);
|
||||
@ -824,10 +824,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f9db71" class="outline-4">
|
||||
<h4 id="org3f9db71"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org709783b" class="outline-4">
|
||||
<h4 id="org709783b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgf38ed3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga08efa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45d0f32" class="outline-4">
|
||||
<h4 id="org45d0f32"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3401c45" class="outline-4">
|
||||
<h4 id="org3401c45"><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>*/
|
||||
@ -927,8 +927,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebe128d" class="outline-3">
|
||||
<h3 id="orgebe128d"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgf271aab" class="outline-3">
|
||||
<h3 id="orgf271aab"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -937,8 +937,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2e20984" class="outline-4">
|
||||
<h4 id="org2e20984"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgdbbbe72" class="outline-4">
|
||||
<h4 id="orgdbbbe72"><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>);
|
||||
@ -947,10 +947,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85db6f2" class="outline-4">
|
||||
<h4 id="org85db6f2"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcf9f65e" class="outline-4">
|
||||
<h4 id="orgcf9f65e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgc69fe3d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ab3382" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1040,8 +1040,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb5e2b5" class="outline-4">
|
||||
<h4 id="orgdb5e2b5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org9e823bb" class="outline-4">
|
||||
<h4 id="org9e823bb"><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>*/
|
||||
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<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="#orgc925233">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgcb6485e">2. Precision</a></li>
|
||||
<li><a href="#orga75e940">3. Range</a></li>
|
||||
<li><a href="#orgf48e30c">4. Helper functions</a></li>
|
||||
<li><a href="#org7bcba81">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org688362f">2. Precision</a></li>
|
||||
<li><a href="#org0b1262b">3. Range</a></li>
|
||||
<li><a href="#orgceef2c5">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc925233" class="outline-2">
|
||||
<h2 id="orgc925233"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org7bcba81" class="outline-2">
|
||||
<h2 id="org7bcba81"><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="orga9fa6c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5769eee" 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-orgcb6485e" class="outline-2">
|
||||
<h2 id="orgcb6485e"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org688362f" class="outline-2">
|
||||
<h2 id="org688362f"><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-orga75e940" class="outline-2">
|
||||
<h2 id="orga75e940"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org0b1262b" class="outline-2">
|
||||
<h2 id="org0b1262b"><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-orgf48e30c" class="outline-2">
|
||||
<h2 id="orgf48e30c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgceef2c5" class="outline-2">
|
||||
<h2 id="orgceef2c5"><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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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="#org8bbfc16">1. Headers</a></li>
|
||||
<li><a href="#org8f7ef85">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgedbdc46">1. Headers</a></li>
|
||||
<li><a href="#org2c20f3c">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgb215922">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgc28a284">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org4cdc314">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcf95787">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf04cb00">2.1.3. C source</a></li>
|
||||
<li><a href="#orga996ab4">2.1.4. Performance</a></li>
|
||||
<li><a href="#org3089bd8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf75cc5e">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdfb2850">2.1.3. C source</a></li>
|
||||
<li><a href="#org7941fd2">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b3cd7d">3. Woodbury 2x2</a>
|
||||
<li><a href="#org4e7901a">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org6acab4f">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgc22bd6a">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgd11a5e7">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org68c273d">3.1.2. C header</a></li>
|
||||
<li><a href="#org414d8fc">3.1.3. C source</a></li>
|
||||
<li><a href="#org9a6f65e">3.1.4. Performance</a></li>
|
||||
<li><a href="#org2a3d671">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e7363f">3.1.2. C header</a></li>
|
||||
<li><a href="#org8382186">3.1.3. C source</a></li>
|
||||
<li><a href="#org2baa666">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfd1684">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgd5db0c4">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org2438534">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org2aaef7e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org22dd23f">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfebf282">4.1.2. C header</a></li>
|
||||
<li><a href="#org9997c62">4.1.3. C source</a></li>
|
||||
<li><a href="#org9e5f760">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org69a3eef">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org30478d3">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb5850fb">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb7ae63e">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdd0e1fd">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org3cf202f">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgec598cf">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org3ebd440">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2d05b33">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd079414">5.1.2. C header</a></li>
|
||||
<li><a href="#org13166db">5.1.3. C source</a></li>
|
||||
<li><a href="#orge88bec7">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgb7bcfa0">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcc43f5f">5.1.2. C header</a></li>
|
||||
<li><a href="#orgf22c656">5.1.3. C source</a></li>
|
||||
<li><a href="#org7250b88">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a4f590">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org9422329">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5879d60">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org85a4398">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1e6a9d8">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgaf674ef">6.1.2. C header</a></li>
|
||||
<li><a href="#orgea824d5">6.1.3. C source</a></li>
|
||||
<li><a href="#org2abd10e">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org8c2730e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd3c6c50">6.1.2. C header</a></li>
|
||||
<li><a href="#org585e9d4">6.1.3. C source</a></li>
|
||||
<li><a href="#orgc6fe5ab">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf6bd793">7. Helper Functions</a>
|
||||
<li><a href="#orgf931b55">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc2bf1fc">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgc4e5331">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org021b6f6">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org5b7d80e">7.1.2. C header</a></li>
|
||||
<li><a href="#org3197118">7.1.3. C source</a></li>
|
||||
<li><a href="#org8552176">7.1.4. Performance</a></li>
|
||||
<li><a href="#org8d3a9d9">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org6f505b7">7.1.2. C header</a></li>
|
||||
<li><a href="#org3b8c2c6">7.1.3. C source</a></li>
|
||||
<li><a href="#orgd67dda9">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e03f17">8. End of files</a></li>
|
||||
<li><a href="#orgdc6d3d7">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bbfc16" class="outline-2">
|
||||
<h2 id="org8bbfc16"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgedbdc46" class="outline-2">
|
||||
<h2 id="orgedbdc46"><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-org8f7ef85" class="outline-2">
|
||||
<h2 id="org8f7ef85"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org2c20f3c" class="outline-2">
|
||||
<h2 id="org2c20f3c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb215922" class="outline-3">
|
||||
<h3 id="orgb215922"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgc28a284" class="outline-3">
|
||||
<h3 id="orgc28a284"><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
|
||||
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org25a56ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdeec183" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cdc314" class="outline-4">
|
||||
<h4 id="org4cdc314"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3089bd8" class="outline-4">
|
||||
<h4 id="org3089bd8"><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>
|
||||
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcf95787" class="outline-4">
|
||||
<h4 id="orgcf95787"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf75cc5e" class="outline-4">
|
||||
<h4 id="orgf75cc5e"><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> (
|
||||
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf04cb00" class="outline-4">
|
||||
<h4 id="orgf04cb00"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgdfb2850" class="outline-4">
|
||||
<h4 id="orgdfb2850"><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>
|
||||
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga996ab4" class="outline-4">
|
||||
<h4 id="orga996ab4"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7941fd2" class="outline-4">
|
||||
<h4 id="org7941fd2"><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
|
||||
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b3cd7d" class="outline-2">
|
||||
<h2 id="org2b3cd7d"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org4e7901a" class="outline-2">
|
||||
<h2 id="org4e7901a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org6acab4f" class="outline-3">
|
||||
<h3 id="org6acab4f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgc22bd6a" class="outline-3">
|
||||
<h3 id="orgc22bd6a"><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
|
||||
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgffc8a17" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9cfe8c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd11a5e7" class="outline-4">
|
||||
<h4 id="orgd11a5e7"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2a3d671" class="outline-4">
|
||||
<h4 id="org2a3d671"><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>
|
||||
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org68c273d" class="outline-4">
|
||||
<h4 id="org68c273d"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0e7363f" class="outline-4">
|
||||
<h4 id="org0e7363f"><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> (
|
||||
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org414d8fc" class="outline-4">
|
||||
<h4 id="org414d8fc"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8382186" class="outline-4">
|
||||
<h4 id="org8382186"><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>
|
||||
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a6f65e" class="outline-4">
|
||||
<h4 id="org9a6f65e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2baa666" class="outline-4">
|
||||
<h4 id="org2baa666"><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
|
||||
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfd1684" class="outline-2">
|
||||
<h2 id="orgbfd1684"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgd5db0c4" class="outline-2">
|
||||
<h2 id="orgd5db0c4"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2438534" class="outline-3">
|
||||
<h3 id="org2438534"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org2aaef7e" class="outline-3">
|
||||
<h3 id="org2aaef7e"><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
|
||||
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orgf7ead9a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org87e9ab2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22dd23f" class="outline-4">
|
||||
<h4 id="org22dd23f"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org69a3eef" class="outline-4">
|
||||
<h4 id="org69a3eef"><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>
|
||||
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfebf282" class="outline-4">
|
||||
<h4 id="orgfebf282"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org30478d3" class="outline-4">
|
||||
<h4 id="org30478d3"><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> (
|
||||
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9997c62" class="outline-4">
|
||||
<h4 id="org9997c62"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb5850fb" class="outline-4">
|
||||
<h4 id="orgb5850fb"><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>
|
||||
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5f760" class="outline-4">
|
||||
<h4 id="org9e5f760"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgb7ae63e" class="outline-4">
|
||||
<h4 id="orgb7ae63e"><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
|
||||
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd0e1fd" class="outline-2">
|
||||
<h2 id="orgdd0e1fd"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org3cf202f" class="outline-2">
|
||||
<h2 id="org3cf202f"><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-orgec598cf" class="outline-3">
|
||||
<h3 id="orgec598cf"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org3ebd440" class="outline-3">
|
||||
<h3 id="org3ebd440"><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
|
||||
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org39b3342" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9c12b34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2d05b33" class="outline-4">
|
||||
<h4 id="org2d05b33"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb7bcfa0" class="outline-4">
|
||||
<h4 id="orgb7bcfa0"><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>
|
||||
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd079414" class="outline-4">
|
||||
<h4 id="orgd079414"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgcc43f5f" class="outline-4">
|
||||
<h4 id="orgcc43f5f"><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> (
|
||||
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13166db" class="outline-4">
|
||||
<h4 id="org13166db"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgf22c656" class="outline-4">
|
||||
<h4 id="orgf22c656"><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>
|
||||
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge88bec7" class="outline-4">
|
||||
<h4 id="orge88bec7"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7250b88" class="outline-4">
|
||||
<h4 id="org7250b88"><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.
|
||||
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0a4f590" class="outline-2">
|
||||
<h2 id="org0a4f590"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org9422329" class="outline-2">
|
||||
<h2 id="org9422329"><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-org5879d60" class="outline-3">
|
||||
<h3 id="org5879d60"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org85a4398" class="outline-3">
|
||||
<h3 id="org85a4398"><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,
|
||||
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgb939d71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac81d28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1e6a9d8" class="outline-4">
|
||||
<h4 id="org1e6a9d8"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8c2730e" class="outline-4">
|
||||
<h4 id="org8c2730e"><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>
|
||||
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf674ef" class="outline-4">
|
||||
<h4 id="orgaf674ef"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd3c6c50" class="outline-4">
|
||||
<h4 id="orgd3c6c50"><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> (
|
||||
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea824d5" class="outline-4">
|
||||
<h4 id="orgea824d5"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org585e9d4" class="outline-4">
|
||||
<h4 id="org585e9d4"><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>
|
||||
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2abd10e" class="outline-4">
|
||||
<h4 id="org2abd10e"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgc6fe5ab" class="outline-4">
|
||||
<h4 id="orgc6fe5ab"><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.
|
||||
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6bd793" class="outline-2">
|
||||
<h2 id="orgf6bd793"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf931b55" class="outline-2">
|
||||
<h2 id="orgf931b55"><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.
|
||||
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2bf1fc" class="outline-3">
|
||||
<h3 id="orgc2bf1fc"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgc4e5331" class="outline-3">
|
||||
<h3 id="orgc4e5331"><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.
|
||||
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
||||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orgb2675b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86cabe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org021b6f6" class="outline-4">
|
||||
<h4 id="org021b6f6"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8d3a9d9" class="outline-4">
|
||||
<h4 id="org8d3a9d9"><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>LDS >= 2</code></li>
|
||||
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b7d80e" class="outline-4">
|
||||
<h4 id="org5b7d80e"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6f505b7" class="outline-4">
|
||||
<h4 id="org6f505b7"><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> (
|
||||
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3197118" class="outline-4">
|
||||
<h4 id="org3197118"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org3b8c2c6" class="outline-4">
|
||||
<h4 id="org3b8c2c6"><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>
|
||||
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8552176" class="outline-4">
|
||||
<h4 id="org8552176"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgd67dda9" class="outline-4">
|
||||
<h4 id="orgd67dda9"><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
|
||||
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e03f17" class="outline-2">
|
||||
<h2 id="org4e03f17"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgdc6d3d7" class="outline-2">
|
||||
<h2 id="orgdc6d3d7"><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);
|
||||
@ -1848,7 +1848,7 @@ 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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:44 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<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="#orgf9239c6">1. CHBrClF</a>
|
||||
<li><a href="#org9deed32">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org0aef24c">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org449ef79">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org2a92bc5">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org80c9e56">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org073c188">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8059ce8">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb6af631">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2ecdd9c">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge5ac7e9">2. N2</a>
|
||||
<li><a href="#orgcd44a99">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org584c2ce">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org41657c7">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org9ddfe6a">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org9a319f0">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5a7fde3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org064d0f2">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9239c6" class="outline-2">
|
||||
<h2 id="orgf9239c6"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org9deed32" class="outline-2">
|
||||
<h2 id="org9deed32"><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-org0aef24c" class="outline-3">
|
||||
<h3 id="org0aef24c"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org073c188" class="outline-3">
|
||||
<h3 id="org073c188"><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-org449ef79" class="outline-3">
|
||||
<h3 id="org449ef79"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org8059ce8" class="outline-3">
|
||||
<h3 id="org8059ce8"><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-org2a92bc5" class="outline-3">
|
||||
<h3 id="org2a92bc5"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgb6af631" class="outline-3">
|
||||
<h3 id="orgb6af631"><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-org80c9e56" class="outline-3">
|
||||
<h3 id="org80c9e56"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2ecdd9c" class="outline-3">
|
||||
<h3 id="org2ecdd9c"><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-orge5ac7e9" class="outline-2">
|
||||
<h2 id="orge5ac7e9"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgcd44a99" class="outline-2">
|
||||
<h2 id="orgcd44a99"><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-org584c2ce" class="outline-3">
|
||||
<h3 id="org584c2ce"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org9a319f0" class="outline-3">
|
||||
<h3 id="org9a319f0"><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-org41657c7" class="outline-3">
|
||||
<h3 id="org41657c7"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org5a7fde3" class="outline-3">
|
||||
<h3 id="org5a7fde3"><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-org9ddfe6a" class="outline-3">
|
||||
<h3 id="org9ddfe6a"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org064d0f2" class="outline-3">
|
||||
<h3 id="org064d0f2"><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: 2021-11-17 Wed 16:44</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org0b306a3">1. Local functions</a>
|
||||
<li><a href="#orgb3f1444">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org34136ac">1.1. Open file</a></li>
|
||||
<li><a href="#org2ca8f4d">1.2. Electron</a></li>
|
||||
<li><a href="#org2943c48">1.3. Nucleus</a>
|
||||
<li><a href="#orgf897ce7">1.1. Open file</a></li>
|
||||
<li><a href="#orgea70e7c">1.2. Electron</a></li>
|
||||
<li><a href="#orge82f62f">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org0608038">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org3795f68">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4fd981d">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org0c0292c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgca1d087">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org3de57e2">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga09d2e7">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orge1bb7cf">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org7be1ad9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orge266cea">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6d5d2dd">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org8c803d8">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org1a9aeb0">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgc48a4e8">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf888abf">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org45e40e0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org311939e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org3f08a59">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga6e460d">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org389aa1b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org6add600">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org0497645">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org906cd17">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9d65079">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6d27a8a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgc98a145">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3987934">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org919b2bd">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org3c8f9fd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org791c406">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgd69acaa">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org902f2ac">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org2b94765">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org939138b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org214c1ff">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org993e31c">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02e5b7d">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orga374288">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf44606">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org591c182">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org4ea3402">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org84a33cd">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3ab9041">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org8aab6c6">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2f7ac06">2. Read everything</a></li>
|
||||
<li><a href="#org2c108b8">3. Test</a>
|
||||
<li><a href="#org98da0aa">2. Read everything</a></li>
|
||||
<li><a href="#org2fb71c6">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orga99c92a">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgfa33051">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org61ec026">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgc018ec7">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgc32f703">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgd5eae4c">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4836be3">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org73e979e">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0b306a3" class="outline-2">
|
||||
<h2 id="org0b306a3"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgb3f1444" class="outline-2">
|
||||
<h2 id="orgb3f1444"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34136ac" class="outline-3">
|
||||
<h3 id="org34136ac"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orgf897ce7" class="outline-3">
|
||||
<h3 id="orgf897ce7"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ca8f4d" class="outline-3">
|
||||
<h3 id="org2ca8f4d"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgea70e7c" class="outline-3">
|
||||
<h3 id="orgea70e7c"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2943c48" class="outline-3">
|
||||
<h3 id="org2943c48"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orge82f62f" class="outline-3">
|
||||
<h3 id="orge82f62f"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0608038" class="outline-4">
|
||||
<h4 id="org0608038"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org0c0292c" class="outline-4">
|
||||
<h4 id="org0c0292c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3795f68" class="outline-4">
|
||||
<h4 id="org3795f68"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgca1d087" class="outline-4">
|
||||
<h4 id="orgca1d087"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fd981d" class="outline-4">
|
||||
<h4 id="org4fd981d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org3de57e2" class="outline-4">
|
||||
<h4 id="org3de57e2"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga09d2e7" class="outline-3">
|
||||
<h3 id="orga09d2e7"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orge1bb7cf" class="outline-3">
|
||||
<h3 id="orge1bb7cf"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7be1ad9" class="outline-4">
|
||||
<h4 id="org7be1ad9"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org906cd17" class="outline-4">
|
||||
<h4 id="org906cd17"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge266cea" class="outline-4">
|
||||
<h4 id="orge266cea"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org9d65079" class="outline-4">
|
||||
<h4 id="org9d65079"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d5d2dd" class="outline-4">
|
||||
<h4 id="org6d5d2dd"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org6d27a8a" class="outline-4">
|
||||
<h4 id="org6d27a8a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c803d8" class="outline-4">
|
||||
<h4 id="org8c803d8"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgc98a145" class="outline-4">
|
||||
<h4 id="orgc98a145"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a9aeb0" class="outline-4">
|
||||
<h4 id="org1a9aeb0"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org3987934" class="outline-4">
|
||||
<h4 id="org3987934"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -791,8 +791,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc48a4e8" class="outline-4">
|
||||
<h4 id="orgc48a4e8"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org919b2bd" class="outline-4">
|
||||
<h4 id="org919b2bd"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -831,8 +831,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf888abf" class="outline-4">
|
||||
<h4 id="orgf888abf"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org3c8f9fd" class="outline-4">
|
||||
<h4 id="org3c8f9fd"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -871,8 +871,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45e40e0" class="outline-4">
|
||||
<h4 id="org45e40e0"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org791c406" class="outline-4">
|
||||
<h4 id="org791c406"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -911,8 +911,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org311939e" class="outline-4">
|
||||
<h4 id="org311939e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgd69acaa" class="outline-4">
|
||||
<h4 id="orgd69acaa"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -951,8 +951,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f08a59" class="outline-4">
|
||||
<h4 id="org3f08a59"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org902f2ac" class="outline-4">
|
||||
<h4 id="org902f2ac"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -991,8 +991,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga6e460d" class="outline-4">
|
||||
<h4 id="orga6e460d"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org2b94765" class="outline-4">
|
||||
<h4 id="org2b94765"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1031,8 +1031,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org389aa1b" class="outline-4">
|
||||
<h4 id="org389aa1b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org939138b" class="outline-4">
|
||||
<h4 id="org939138b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1071,8 +1071,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6add600" class="outline-4">
|
||||
<h4 id="org6add600"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org214c1ff" class="outline-4">
|
||||
<h4 id="org214c1ff"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1111,8 +1111,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0497645" class="outline-4">
|
||||
<h4 id="org0497645"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org993e31c" class="outline-4">
|
||||
<h4 id="org993e31c"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1161,8 +1161,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org02e5b7d" class="outline-3">
|
||||
<h3 id="org02e5b7d"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orga374288" class="outline-3">
|
||||
<h3 id="orga374288"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1188,8 +1188,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdf44606" class="outline-4">
|
||||
<h4 id="orgdf44606"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org4ea3402" class="outline-4">
|
||||
<h4 id="org4ea3402"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1212,8 +1212,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org591c182" class="outline-4">
|
||||
<h4 id="org591c182"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org84a33cd" class="outline-4">
|
||||
<h4 id="org84a33cd"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1262,12 +1262,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ab9041" class="outline-3">
|
||||
<h3 id="org3ab9041"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org8aab6c6" class="outline-3">
|
||||
<h3 id="org8aab6c6"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2f7ac06" class="outline-2">
|
||||
<h2 id="org2f7ac06"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org98da0aa" class="outline-2">
|
||||
<h2 id="org98da0aa"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1348,8 +1348,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2c108b8" class="outline-2">
|
||||
<h2 id="org2c108b8"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org2fb71c6" class="outline-2">
|
||||
<h2 id="org2fb71c6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1383,8 +1383,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga99c92a" class="outline-4">
|
||||
<h4 id="orga99c92a"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgc32f703" class="outline-4">
|
||||
<h4 id="orgc32f703"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1402,8 +1402,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa33051" class="outline-4">
|
||||
<h4 id="orgfa33051"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgd5eae4c" class="outline-4">
|
||||
<h4 id="orgd5eae4c"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1443,8 +1443,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org61ec026" class="outline-4">
|
||||
<h4 id="org61ec026"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org4836be3" class="outline-4">
|
||||
<h4 id="org4836be3"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1552,8 +1552,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc018ec7" class="outline-4">
|
||||
<h4 id="orgc018ec7"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org73e979e" class="outline-4">
|
||||
<h4 id="org73e979e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1581,7 +1581,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<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="#org4fadd4f">1. Matrix operations</a>
|
||||
<li><a href="#org48f81ae">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org3cb781d">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgb9f7308">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgafbaf2f">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf30d6a8">1.1.2. C header</a></li>
|
||||
<li><a href="#orgccd5f0c">1.1.3. Source</a></li>
|
||||
<li><a href="#org9569c31">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org3bf22c2">1.1.2. C header</a></li>
|
||||
<li><a href="#orgdb1929d">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-org4fadd4f" class="outline-2">
|
||||
<h2 id="org4fadd4f"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org48f81ae" class="outline-2">
|
||||
<h2 id="org48f81ae"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org3cb781d" class="outline-3">
|
||||
<h3 id="org3cb781d"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgb9f7308" class="outline-3">
|
||||
<h3 id="orgb9f7308"><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="org804fcb0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6a6adee" 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-orgafbaf2f" class="outline-4">
|
||||
<h4 id="orgafbaf2f"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9569c31" class="outline-4">
|
||||
<h4 id="org9569c31"><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-orgf30d6a8" class="outline-4">
|
||||
<h4 id="orgf30d6a8"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org3bf22c2" class="outline-4">
|
||||
<h4 id="org3bf22c2"><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-orgccd5f0c" class="outline-4">
|
||||
<h4 id="orgccd5f0c"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgdb1929d" class="outline-4">
|
||||
<h4 id="orgdb1929d"><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: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</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>
|
||||
<!-- 2021-11-17 Wed 16:43 -->
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd174d92">1. Verificarlo probes</a>
|
||||
<li><a href="#org67bb6cb">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org8d64718">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org12a032d">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgbc5f59d">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org18e483f">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org7d599ec">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org468a711">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1f80d35">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org444f823">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgcf08941">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgd7ebf48">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa9bf0b">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org8c6fbe4">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd174d92" class="outline-2">
|
||||
<h2 id="orgd174d92"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org67bb6cb" class="outline-2">
|
||||
<h2 id="org67bb6cb"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8d64718" class="outline-3">
|
||||
<h3 id="org8d64718"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-org468a711" class="outline-3">
|
||||
<h3 id="org468a711"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12a032d" class="outline-3">
|
||||
<h3 id="org12a032d"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org1f80d35" class="outline-3">
|
||||
<h3 id="org1f80d35"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc5f59d" class="outline-3">
|
||||
<h3 id="orgbc5f59d"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org444f823" class="outline-3">
|
||||
<h3 id="org444f823"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
@ -475,8 +475,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e483f" class="outline-3">
|
||||
<h3 id="org18e483f"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgcf08941" class="outline-3">
|
||||
<h3 id="orgcf08941"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d599ec" class="outline-3">
|
||||
<h3 id="org7d599ec"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orgd7ebf48" class="outline-3">
|
||||
<h3 id="orgd7ebf48"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
@ -538,8 +538,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa9bf0b" class="outline-2">
|
||||
<h2 id="orgfa9bf0b"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org8c6fbe4" class="outline-2">
|
||||
<h2 id="org8c6fbe4"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-17 Wed 16:43</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</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