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commit
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-11-01 Mon 09:50 -->
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<!-- 2021-11-09 Tue 18:01 -->
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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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@ -359,7 +359,7 @@ 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: 2021-11-01 Mon 09:50</p>
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<p class="date">Created: 2021-11-09 Tue 18:01</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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<!-- 2021-11-01 Mon 09:51 -->
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<!-- 2021-11-09 Tue 18:01 -->
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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="#org2464abd">1. Using QMCkl</a></li>
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<li><a href="#orgcb7ba0d">2. Developing in QMCkl</a>
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<li><a href="#org6b31ecf">1. Using QMCkl</a></li>
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<li><a href="#org7ca6e2b">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org4907211">2.1. Literate programming</a></li>
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<li><a href="#org728b678">2.2. Source code editing</a></li>
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<li><a href="#org8a29662">2.3. Choice of the programming language</a></li>
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<li><a href="#orgaab0f71">2.4. Coding rules</a></li>
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<li><a href="#org6691471">2.5. Design of the library</a></li>
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<li><a href="#orgb1d75e5">2.6. Naming conventions</a></li>
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<li><a href="#org4b9ce04">2.7. Application programming interface</a></li>
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<li><a href="#org4e5c80b">2.8. Global state</a></li>
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<li><a href="#org839045d">2.9. Headers</a></li>
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<li><a href="#org3a62934">2.10. Low-level functions</a></li>
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<li><a href="#org2fc685f">2.11. High-level functions</a></li>
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<li><a href="#org0eff8ab">2.12. Numerical precision</a></li>
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<li><a href="#orgbd9ad73">2.13. Algorithms</a></li>
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<li><a href="#org9ec7f5a">2.1. Literate programming</a></li>
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<li><a href="#orgcf09f8a">2.2. Source code editing</a></li>
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<li><a href="#org3ffa1a8">2.3. Choice of the programming language</a></li>
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<li><a href="#orgc4a6aeb">2.4. Coding rules</a></li>
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<li><a href="#org3024c8a">2.5. Design of the library</a></li>
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<li><a href="#orgb4abe09">2.6. Naming conventions</a></li>
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<li><a href="#org2dade01">2.7. Application programming interface</a></li>
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<li><a href="#org8eb38e0">2.8. Global state</a></li>
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<li><a href="#org897e0a9">2.9. Headers</a></li>
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<li><a href="#orgb8c71d3">2.10. Low-level functions</a></li>
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<li><a href="#orga1dc13b">2.11. High-level functions</a></li>
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<li><a href="#orgd3fa839">2.12. Numerical precision</a></li>
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<li><a href="#org24a3f1c">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-org2464abd" class="outline-2">
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<h2 id="org2464abd"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org6b31ecf" class="outline-2">
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<h2 id="org6b31ecf"><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-orgcb7ba0d" class="outline-2">
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<h2 id="orgcb7ba0d"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org7ca6e2b" class="outline-2">
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<h2 id="org7ca6e2b"><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-org4907211" class="outline-3">
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<h3 id="org4907211"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org9ec7f5a" class="outline-3">
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<h3 id="org9ec7f5a"><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-org728b678" class="outline-3">
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<h3 id="org728b678"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgcf09f8a" class="outline-3">
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<h3 id="orgcf09f8a"><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-org8a29662" class="outline-3">
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<h3 id="org8a29662"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org3ffa1a8" class="outline-3">
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<h3 id="org3ffa1a8"><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-orgaab0f71" class="outline-3">
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<h3 id="orgaab0f71"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgc4a6aeb" class="outline-3">
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<h3 id="orgc4a6aeb"><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-org6691471" class="outline-3">
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<h3 id="org6691471"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org3024c8a" class="outline-3">
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<h3 id="org3024c8a"><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-orgb1d75e5" class="outline-3">
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<h3 id="orgb1d75e5"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-orgb4abe09" class="outline-3">
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<h3 id="orgb4abe09"><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-org4b9ce04" class="outline-3">
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<h3 id="org4b9ce04"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org2dade01" class="outline-3">
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<h3 id="org2dade01"><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-org4e5c80b" class="outline-3">
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||||
<h3 id="org4e5c80b"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org8eb38e0" class="outline-3">
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||||
<h3 id="org8eb38e0"><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="org16b3f05">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="orge2bcf78">=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-org839045d" class="outline-3">
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||||
<h3 id="org839045d"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-org897e0a9" class="outline-3">
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||||
<h3 id="org897e0a9"><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-org3a62934" class="outline-3">
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<h3 id="org3a62934"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orgb8c71d3" class="outline-3">
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<h3 id="orgb8c71d3"><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="#org16b3f05"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orge2bcf78"><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-org2fc685f" class="outline-3">
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<h3 id="org2fc685f"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orga1dc13b" class="outline-3">
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<h3 id="orga1dc13b"><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="#org16b3f05"><code>context</code></a> variable.
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the <a href="#orge2bcf78"><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-org0eff8ab" class="outline-3">
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<h3 id="org0eff8ab"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-orgd3fa839" class="outline-3">
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<h3 id="orgd3fa839"><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
|
||||
functions will use the precision specified in the <a href="#org16b3f05"><code>context</code></a>
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functions will use the precision specified in the <a href="#orge2bcf78"><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-orgbd9ad73" class="outline-3">
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<h3 id="orgbd9ad73"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org24a3f1c" class="outline-3">
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||||
<h3 id="org24a3f1c"><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
|
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@ -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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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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||||
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260
qmckl_ao.html
260
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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">
|
||||
<head>
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<!-- 2021-11-01 Mon 09:51 -->
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<!-- 2021-11-09 Tue 18:01 -->
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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">
|
||||
<ul>
|
||||
<li><a href="#org896a5ee">1. Context</a>
|
||||
<li><a href="#orge15803a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfd3a071">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbaddf20">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc7f9598">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6650e3a">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org5cbc754">1.1. Data structure</a></li>
|
||||
<li><a href="#org6e0f296">1.2. Access functions</a></li>
|
||||
<li><a href="#org2b4055d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfb73c8f">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78ef4e1">2. Radial part</a>
|
||||
<li><a href="#org4d349d7">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org1fa1cc2">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org6a765a3">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6d63d34">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org098e4eb">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org3784d7f">2.5. Computation of primitives</a>
|
||||
<li><a href="#orgf7a0bec">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org2132d11">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org630fff1">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#orge632ba5">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orga6c053e">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb04254b">2.5.1. Get</a></li>
|
||||
<li><a href="#org507e67b">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgcfbae00">2.5.3. Compute</a></li>
|
||||
<li><a href="#org8bbc4dc">2.5.4. Test</a></li>
|
||||
<li><a href="#org3117423">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#org05a48de">2.5.1. Get</a></li>
|
||||
<li><a href="#org7e7e8ce">2.5.2. Provide</a></li>
|
||||
<li><a href="#orge811888">2.5.3. Compute</a></li>
|
||||
<li><a href="#org0e9109b">2.5.4. Test</a></li>
|
||||
<li><a href="#orgd5b30df">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa69970">2.6. Computation of shells</a>
|
||||
<li><a href="#orgfbc36d2">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdb0b2a">2.6.1. Get</a></li>
|
||||
<li><a href="#org7a380e2">2.6.2. Provide</a></li>
|
||||
<li><a href="#org0351908">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgdddb737">2.6.4. Test</a></li>
|
||||
<li><a href="#org98d0255">2.6.1. Get</a></li>
|
||||
<li><a href="#org58e5d0a">2.6.2. Provide</a></li>
|
||||
<li><a href="#org8b7238c">2.6.3. Compute</a></li>
|
||||
<li><a href="#org6759bab">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3e35df9">3. Polynomial part</a>
|
||||
<li><a href="#org522cea3">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org5e51dda">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org9433e3d">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1381ee">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1f1c875">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgc8bfdc7">3.1.3. Source</a></li>
|
||||
<li><a href="#org90862b0">3.1.4. C interface</a></li>
|
||||
<li><a href="#org2794b67">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgadde680">3.1.6. Test</a></li>
|
||||
<li><a href="#orgef8e4aa">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org05e640d">3.1.2. C Header</a></li>
|
||||
<li><a href="#org2786dc5">3.1.3. Source</a></li>
|
||||
<li><a href="#org56389b1">3.1.4. C interface</a></li>
|
||||
<li><a href="#org6671469">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org33e5d0e">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21a42c8">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orga2a92d0">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org52f239f">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org8db6d05">3.2.2. C Header</a></li>
|
||||
<li><a href="#orgaf5719a">3.2.3. Source</a></li>
|
||||
<li><a href="#org770b7b4">3.2.4. C interface</a></li>
|
||||
<li><a href="#org85182f1">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org7f97a0d">3.2.6. Test</a></li>
|
||||
<li><a href="#org57fd3b4">3.2.1. Requirements</a></li>
|
||||
<li><a href="#orgc43138e">3.2.2. C Header</a></li>
|
||||
<li><a href="#orgd14395f">3.2.3. Source</a></li>
|
||||
<li><a href="#orgb038345">3.2.4. C interface</a></li>
|
||||
<li><a href="#org5674f52">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgf3a0374">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org96a6440">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org606d6ed">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgdf58c52">4.0.1. Get</a></li>
|
||||
<li><a href="#org3102759">4.0.2. Provide</a></li>
|
||||
<li><a href="#org00abec4">4.0.3. Compute</a></li>
|
||||
<li><a href="#orgfba7c05">4.0.4. Test</a></li>
|
||||
<li><a href="#orgae55849">4.0.1. Get</a></li>
|
||||
<li><a href="#orgecd2e46">4.0.2. Provide</a></li>
|
||||
<li><a href="#orgb7ce949">4.0.3. Compute</a></li>
|
||||
<li><a href="#org0b54172">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-org896a5ee" class="outline-2">
|
||||
<h2 id="org896a5ee"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orge15803a" class="outline-2">
|
||||
<h2 id="orge15803a"><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-orgfd3a071" class="outline-3">
|
||||
<h3 id="orgfd3a071"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org5cbc754" class="outline-3">
|
||||
<h3 id="org5cbc754"><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-orgbaddf20" class="outline-3">
|
||||
<h3 id="orgbaddf20"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6e0f296" class="outline-3">
|
||||
<h3 id="org6e0f296"><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-orgc7f9598" class="outline-3">
|
||||
<h3 id="orgc7f9598"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2b4055d" class="outline-3">
|
||||
<h3 id="org2b4055d"><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-org6650e3a" class="outline-3">
|
||||
<h3 id="org6650e3a"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orgfb73c8f" class="outline-3">
|
||||
<h3 id="orgfb73c8f"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78ef4e1" class="outline-2">
|
||||
<h2 id="org78ef4e1"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org4d349d7" class="outline-2">
|
||||
<h2 id="org4d349d7"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1fa1cc2" class="outline-3">
|
||||
<h3 id="org1fa1cc2"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-orgf7a0bec" class="outline-3">
|
||||
<h3 id="orgf7a0bec"><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-org6a765a3" class="outline-3">
|
||||
<h3 id="org6a765a3"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org2132d11" class="outline-3">
|
||||
<h3 id="org2132d11"><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-org6d63d34" class="outline-3">
|
||||
<h3 id="org6d63d34"><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-org630fff1" class="outline-3">
|
||||
<h3 id="org630fff1"><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-org098e4eb" class="outline-3">
|
||||
<h3 id="org098e4eb"><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-orge632ba5" class="outline-3">
|
||||
<h3 id="orge632ba5"><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-org3784d7f" class="outline-3">
|
||||
<h3 id="org3784d7f"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga6c053e" class="outline-3">
|
||||
<h3 id="orga6c053e"><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-orgb04254b" class="outline-4">
|
||||
<h4 id="orgb04254b"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org05a48de" class="outline-4">
|
||||
<h4 id="org05a48de"><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-org507e67b" class="outline-4">
|
||||
<h4 id="org507e67b"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-org7e7e8ce" class="outline-4">
|
||||
<h4 id="org7e7e8ce"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcfbae00" class="outline-4">
|
||||
<h4 id="orgcfbae00"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-orge811888" class="outline-4">
|
||||
<h4 id="orge811888"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org00f9e5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org803b0b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bbc4dc" class="outline-4">
|
||||
<h4 id="org8bbc4dc"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-org0e9109b" class="outline-4">
|
||||
<h4 id="org0e9109b"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3117423" class="outline-4">
|
||||
<h4 id="org3117423"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-orgd5b30df" class="outline-4">
|
||||
<h4 id="orgd5b30df"><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-orgfa69970" class="outline-3">
|
||||
<h3 id="orgfa69970"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgfbc36d2" class="outline-3">
|
||||
<h3 id="orgfbc36d2"><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-orgcdb0b2a" class="outline-4">
|
||||
<h4 id="orgcdb0b2a"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org98d0255" class="outline-4">
|
||||
<h4 id="org98d0255"><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-org7a380e2" class="outline-4">
|
||||
<h4 id="org7a380e2"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-org58e5d0a" class="outline-4">
|
||||
<h4 id="org58e5d0a"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0351908" class="outline-4">
|
||||
<h4 id="org0351908"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-org8b7238c" class="outline-4">
|
||||
<h4 id="org8b7238c"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="org1c20952" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70aba4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdddb737" class="outline-4">
|
||||
<h4 id="orgdddb737"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-org6759bab" class="outline-4">
|
||||
<h4 id="org6759bab"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3e35df9" class="outline-2">
|
||||
<h2 id="org3e35df9"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org522cea3" class="outline-2">
|
||||
<h2 id="org522cea3"><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-org5e51dda" class="outline-3">
|
||||
<h3 id="org5e51dda"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org9433e3d" class="outline-3">
|
||||
<h3 id="org9433e3d"><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="org9787149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf298896" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1381ee" class="outline-4">
|
||||
<h4 id="orgc1381ee"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgef8e4aa" class="outline-4">
|
||||
<h4 id="orgef8e4aa"><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-org1f1c875" class="outline-4">
|
||||
<h4 id="org1f1c875"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org05e640d" class="outline-4">
|
||||
<h4 id="org05e640d"><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-orgc8bfdc7" class="outline-4">
|
||||
<h4 id="orgc8bfdc7"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2786dc5" class="outline-4">
|
||||
<h4 id="org2786dc5"><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-org90862b0" class="outline-4">
|
||||
<h4 id="org90862b0"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org56389b1" class="outline-4">
|
||||
<h4 id="org56389b1"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org2794b67" class="outline-4">
|
||||
<h4 id="org2794b67"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org6671469" class="outline-4">
|
||||
<h4 id="org6671469"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadde680" class="outline-4">
|
||||
<h4 id="orgadde680"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-org33e5d0e" class="outline-4">
|
||||
<h4 id="org33e5d0e"><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-org21a42c8" class="outline-3">
|
||||
<h3 id="org21a42c8"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orga2a92d0" class="outline-3">
|
||||
<h3 id="orga2a92d0"><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="org2d6d53b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d3b3f2" 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-org52f239f" class="outline-4">
|
||||
<h4 id="org52f239f"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org57fd3b4" class="outline-4">
|
||||
<h4 id="org57fd3b4"><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-org8db6d05" class="outline-4">
|
||||
<h4 id="org8db6d05"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orgc43138e" class="outline-4">
|
||||
<h4 id="orgc43138e"><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-orgaf5719a" class="outline-4">
|
||||
<h4 id="orgaf5719a"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-orgd14395f" class="outline-4">
|
||||
<h4 id="orgd14395f"><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-org770b7b4" class="outline-4">
|
||||
<h4 id="org770b7b4"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-orgb038345" class="outline-4">
|
||||
<h4 id="orgb038345"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85182f1" class="outline-4">
|
||||
<h4 id="org85182f1"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org5674f52" class="outline-4">
|
||||
<h4 id="org5674f52"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f97a0d" class="outline-4">
|
||||
<h4 id="org7f97a0d"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-orgf3a0374" class="outline-4">
|
||||
<h4 id="orgf3a0374"><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-org96a6440" class="outline-2">
|
||||
<h2 id="org96a6440"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org606d6ed" class="outline-2">
|
||||
<h2 id="org606d6ed"><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-orgdf58c52" class="outline-4">
|
||||
<h4 id="orgdf58c52"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-orgae55849" class="outline-4">
|
||||
<h4 id="orgae55849"><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-org3102759" class="outline-4">
|
||||
<h4 id="org3102759"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-orgecd2e46" class="outline-4">
|
||||
<h4 id="orgecd2e46"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00abec4" class="outline-4">
|
||||
<h4 id="org00abec4"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb7ce949" class="outline-4">
|
||||
<h4 id="orgb7ce949"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="org00cce6e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org785bedf" 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-orgfba7c05" class="outline-4">
|
||||
<h4 id="orgfba7c05"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-org0b54172" class="outline-4">
|
||||
<h4 id="org0b54172"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org87e9fdc">1. Matrix operations</a>
|
||||
<li><a href="#org045b0e6">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org8b8af3c">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#orge2741b4">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#org16472b1">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf237b11">1.1.2. C header</a></li>
|
||||
<li><a href="#org4a11560">1.1.3. Source</a></li>
|
||||
<li><a href="#org3c1100a">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc7929ab">1.1.2. C header</a></li>
|
||||
<li><a href="#orgab36df9">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,12 +348,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87e9fdc" class="outline-2">
|
||||
<h2 id="org87e9fdc"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org045b0e6" class="outline-2">
|
||||
<h2 id="org045b0e6"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8b8af3c" class="outline-3">
|
||||
<h3 id="org8b8af3c"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orge2741b4" class="outline-3">
|
||||
<h3 id="orge2741b4"><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.
|
||||
@ -363,7 +363,7 @@ 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="org61285cd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c5e928" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -477,8 +477,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org16472b1" class="outline-4">
|
||||
<h4 id="org16472b1"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3c1100a" class="outline-4">
|
||||
<h4 id="org3c1100a"><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>
|
||||
@ -495,8 +495,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf237b11" class="outline-4">
|
||||
<h4 id="orgf237b11"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc7929ab" class="outline-4">
|
||||
<h4 id="orgc7929ab"><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> (
|
||||
@ -520,8 +520,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4a11560" class="outline-4">
|
||||
<h4 id="org4a11560"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgab36df9" class="outline-4">
|
||||
<h4 id="orgab36df9"><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>
|
||||
@ -632,7 +632,7 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org6b9aa94">1. Context handling</a>
|
||||
<li><a href="#orgb9f4c9b">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#orgaaaf729">1.1. Data structure</a></li>
|
||||
<li><a href="#org6c580e3">1.2. Creation</a></li>
|
||||
<li><a href="#orgae66b2a">1.3. Locking</a></li>
|
||||
<li><a href="#org5fc7851">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org529f8fb">1.5. Destroy</a></li>
|
||||
<li><a href="#org05aff21">1.1. Data structure</a></li>
|
||||
<li><a href="#orge01e1d1">1.2. Creation</a></li>
|
||||
<li><a href="#org22e0c5b">1.3. Locking</a></li>
|
||||
<li><a href="#org6081c80">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orge453cfd">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b9aa94" class="outline-2">
|
||||
<h2 id="org6b9aa94"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgb9f4c9b" class="outline-2">
|
||||
<h2 id="orgb9f4c9b"><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="org0957d83"><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="org00d4d92"><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-orgaaaf729" class="outline-3">
|
||||
<h3 id="orgaaaf729"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org05aff21" class="outline-3">
|
||||
<h3 id="org05aff21"><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="#org6c580e3">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org529f8fb">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org5fc7851">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orge01e1d1">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orge453cfd">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org6081c80">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-org6c580e3" class="outline-3">
|
||||
<h3 id="org6c580e3"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orge01e1d1" class="outline-3">
|
||||
<h3 id="orge01e1d1"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -502,8 +502,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgae66b2a" class="outline-3">
|
||||
<h3 id="orgae66b2a"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org22e0c5b" class="outline-3">
|
||||
<h3 id="org22e0c5b"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -548,8 +548,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fc7851" class="outline-3">
|
||||
<h3 id="org5fc7851"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org6081c80" class="outline-3">
|
||||
<h3 id="org6081c80"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -597,8 +597,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org529f8fb" class="outline-3">
|
||||
<h3 id="org529f8fb"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orge453cfd" class="outline-3">
|
||||
<h3 id="orge453cfd"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -652,7 +652,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org9103a9b">1. Squared distance</a>
|
||||
<li><a href="#org2c5612e">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8c13c9e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org5bf6896">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org62e9df9">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgeac037b">1.1.2. C header</a></li>
|
||||
<li><a href="#org0aa4166">1.1.3. Source</a></li>
|
||||
<li><a href="#org023dfb8">1.1.4. Performance</a></li>
|
||||
<li><a href="#org1746dc8">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org51cb1c8">1.1.2. C header</a></li>
|
||||
<li><a href="#orgd2b8a34">1.1.3. Source</a></li>
|
||||
<li><a href="#org38938bb">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0485044">2. Distance</a>
|
||||
<li><a href="#org6b7eaf1">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1fb8d77">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org09b6362">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5f57e0e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga559d5e">2.1.2. C header</a></li>
|
||||
<li><a href="#orgc43073c">2.1.3. Source</a></li>
|
||||
<li><a href="#orga1a79e3">2.1.4. Performance</a></li>
|
||||
<li><a href="#org1d6a7ee">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org95735cb">2.1.2. C header</a></li>
|
||||
<li><a href="#orge31a549">2.1.3. Source</a></li>
|
||||
<li><a href="#org91f2201">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8aa7edc">3. Rescaled Distance</a>
|
||||
<li><a href="#org8387864">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org8d24d2e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgcee276d">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1ecf172">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd6a24ec">3.1.2. C header</a></li>
|
||||
<li><a href="#org4331e0b">3.1.3. Source</a></li>
|
||||
<li><a href="#orga498e35">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgf7ff185">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8341e9f">3.1.2. C header</a></li>
|
||||
<li><a href="#org13d636d">3.1.3. Source</a></li>
|
||||
<li><a href="#org2c6021f">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org26a2476">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orge91709f">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org4d79588">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#org748da7c">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8f4f630">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org72a22d8">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb2d77c1">4.1.3. Source</a></li>
|
||||
<li><a href="#orgf2f1b2c">4.1.4. Performance</a></li>
|
||||
<li><a href="#org32dcfff">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgfd96506">4.1.2. C header</a></li>
|
||||
<li><a href="#org93437a8">4.1.3. Source</a></li>
|
||||
<li><a href="#org41d2edd">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-org9103a9b" class="outline-2">
|
||||
<h2 id="org9103a9b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org2c5612e" class="outline-2">
|
||||
<h2 id="org2c5612e"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org8c13c9e" class="outline-3">
|
||||
<h3 id="org8c13c9e"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org5bf6896" class="outline-3">
|
||||
<h3 id="org5bf6896"><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="org2d4d5ef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga357707" 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-org62e9df9" class="outline-4">
|
||||
<h4 id="org62e9df9"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1746dc8" class="outline-4">
|
||||
<h4 id="org1746dc8"><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-orgeac037b" class="outline-4">
|
||||
<h4 id="orgeac037b"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org51cb1c8" class="outline-4">
|
||||
<h4 id="org51cb1c8"><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-org0aa4166" class="outline-4">
|
||||
<h4 id="org0aa4166"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd2b8a34" class="outline-4">
|
||||
<h4 id="orgd2b8a34"><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-org023dfb8" class="outline-4">
|
||||
<h4 id="org023dfb8"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org38938bb" class="outline-4">
|
||||
<h4 id="org38938bb"><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-org0485044" class="outline-2">
|
||||
<h2 id="org0485044"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org6b7eaf1" class="outline-2">
|
||||
<h2 id="org6b7eaf1"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1fb8d77" class="outline-3">
|
||||
<h3 id="org1fb8d77"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org09b6362" class="outline-3">
|
||||
<h3 id="org09b6362"><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="org94442c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org948a439" 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-org5f57e0e" class="outline-4">
|
||||
<h4 id="org5f57e0e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1d6a7ee" class="outline-4">
|
||||
<h4 id="org1d6a7ee"><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-orga559d5e" class="outline-4">
|
||||
<h4 id="orga559d5e"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org95735cb" class="outline-4">
|
||||
<h4 id="org95735cb"><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-orgc43073c" class="outline-4">
|
||||
<h4 id="orgc43073c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orge31a549" class="outline-4">
|
||||
<h4 id="orge31a549"><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-orga1a79e3" class="outline-4">
|
||||
<h4 id="orga1a79e3"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org91f2201" class="outline-4">
|
||||
<h4 id="org91f2201"><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-org8aa7edc" class="outline-2">
|
||||
<h2 id="org8aa7edc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org8387864" class="outline-2">
|
||||
<h2 id="org8387864"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org8d24d2e" class="outline-3">
|
||||
<h3 id="org8d24d2e"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgcee276d" class="outline-3">
|
||||
<h3 id="orgcee276d"><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="org35cd72c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org17c64a0" 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-org1ecf172" class="outline-4">
|
||||
<h4 id="org1ecf172"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf7ff185" class="outline-4">
|
||||
<h4 id="orgf7ff185"><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-orgd6a24ec" class="outline-4">
|
||||
<h4 id="orgd6a24ec"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8341e9f" class="outline-4">
|
||||
<h4 id="org8341e9f"><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-org4331e0b" class="outline-4">
|
||||
<h4 id="org4331e0b"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org13d636d" class="outline-4">
|
||||
<h4 id="org13d636d"><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-orga498e35" class="outline-4">
|
||||
<h4 id="orga498e35"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2c6021f" class="outline-4">
|
||||
<h4 id="org2c6021f"><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-org26a2476" class="outline-2">
|
||||
<h2 id="org26a2476"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orge91709f" class="outline-2">
|
||||
<h2 id="orge91709f"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org4d79588" class="outline-3">
|
||||
<h3 id="org4d79588"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org748da7c" class="outline-3">
|
||||
<h3 id="org748da7c"><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="org6d81fcd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef61734" 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-org8f4f630" class="outline-4">
|
||||
<h4 id="org8f4f630"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org32dcfff" class="outline-4">
|
||||
<h4 id="org32dcfff"><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-org72a22d8" class="outline-4">
|
||||
<h4 id="org72a22d8"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgfd96506" class="outline-4">
|
||||
<h4 id="orgfd96506"><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-orgb2d77c1" class="outline-4">
|
||||
<h4 id="orgb2d77c1"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-org93437a8" class="outline-4">
|
||||
<h4 id="org93437a8"><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-orgf2f1b2c" class="outline-4">
|
||||
<h4 id="orgf2f1b2c"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org41d2edd" class="outline-4">
|
||||
<h4 id="org41d2edd"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,63 +333,63 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1689528">1. Context</a>
|
||||
<li><a href="#org3705881">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org33e315c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc37a77e">1.2. Access functions</a>
|
||||
<li><a href="#org9fc33d8">1.1. Data structure</a></li>
|
||||
<li><a href="#org6d439a6">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd12b8c2">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgb096080">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org7425257">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org637a0e7">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgde09408">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org70fa055">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org0302c86">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgda88461">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge4bb79d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc6f316e">1.4. Test</a></li>
|
||||
<li><a href="#org5febc07">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbd65d23">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org49aafb0">2. Computation</a>
|
||||
<li><a href="#org77cb533">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6110a6a">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orga008dd5">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6608654">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc9415a3">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgdfe8405">2.1.3. Test</a></li>
|
||||
<li><a href="#org8133b98">2.1.1. Get</a></li>
|
||||
<li><a href="#orge4decfc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5b51ca7">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org58ef95e">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org56bc84b">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org9d825ed">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfde0118">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf7cc4ec">2.2.3. Test</a></li>
|
||||
<li><a href="#org800c5bc">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf0a0035">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd1f37b5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org85c5300">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orga446d04">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org9878bf6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcb70811">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5de4031">2.3.3. Test</a></li>
|
||||
<li><a href="#org668768e">2.3.1. Get</a></li>
|
||||
<li><a href="#orgfe412cd">2.3.2. Compute</a></li>
|
||||
<li><a href="#org7ff1022">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd25aec3">2.4. Electron-nucleus distances</a>
|
||||
<li><a href="#org07eea76">2.4. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org55ca616">2.4.1. Get</a></li>
|
||||
<li><a href="#org913e2e3">2.4.2. Compute</a></li>
|
||||
<li><a href="#org14d2ad1">2.4.3. Test</a></li>
|
||||
<li><a href="#org2550dff">2.4.1. Get</a></li>
|
||||
<li><a href="#orgee03370">2.4.2. Compute</a></li>
|
||||
<li><a href="#orga0b2415">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7aef9b1">2.5. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org3e6794b">2.5. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4dafc93">2.5.1. Get</a></li>
|
||||
<li><a href="#orgdaa9e51">2.5.2. Compute</a></li>
|
||||
<li><a href="#org77e3f6f">2.5.3. Test</a></li>
|
||||
<li><a href="#org3aad264">2.5.1. Get</a></li>
|
||||
<li><a href="#org9cd94e0">2.5.2. Compute</a></li>
|
||||
<li><a href="#org88fecb9">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4874e01">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org47b78a6">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org34725c4">2.6.1. Get</a></li>
|
||||
<li><a href="#orgd87b63e">2.6.2. Compute</a></li>
|
||||
<li><a href="#org77d7dfe">2.6.3. Test</a></li>
|
||||
<li><a href="#org29827b8">2.6.1. Get</a></li>
|
||||
<li><a href="#org3caad54">2.6.2. Compute</a></li>
|
||||
<li><a href="#org660d208">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -398,8 +398,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1689528" class="outline-2">
|
||||
<h2 id="org1689528"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3705881" class="outline-2">
|
||||
<h2 id="org3705881"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -557,8 +557,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33e315c" class="outline-3">
|
||||
<h3 id="org33e315c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org9fc33d8" class="outline-3">
|
||||
<h3 id="org9fc33d8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -633,8 +633,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc37a77e" class="outline-3">
|
||||
<h3 id="orgc37a77e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6d439a6" class="outline-3">
|
||||
<h3 id="org6d439a6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -646,12 +646,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd12b8c2" class="outline-4">
|
||||
<h4 id="orgd12b8c2"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgde09408" class="outline-4">
|
||||
<h4 id="orgde09408"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb096080" class="outline-4">
|
||||
<h4 id="orgb096080"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org70fa055" class="outline-4">
|
||||
<h4 id="org70fa055"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -660,12 +660,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7425257" class="outline-4">
|
||||
<h4 id="org7425257"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org0302c86" class="outline-4">
|
||||
<h4 id="org0302c86"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org637a0e7" class="outline-4">
|
||||
<h4 id="org637a0e7"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgda88461" class="outline-4">
|
||||
<h4 id="orgda88461"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -709,8 +709,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge4bb79d" class="outline-3">
|
||||
<h3 id="orge4bb79d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5febc07" class="outline-3">
|
||||
<h3 id="org5febc07"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -797,8 +797,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6f316e" class="outline-3">
|
||||
<h3 id="orgc6f316e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgbd65d23" class="outline-3">
|
||||
<h3 id="orgbd65d23"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -904,8 +904,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49aafb0" class="outline-2">
|
||||
<h2 id="org49aafb0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org77cb533" class="outline-2">
|
||||
<h2 id="org77cb533"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -918,12 +918,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6110a6a" class="outline-3">
|
||||
<h3 id="org6110a6a"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orga008dd5" class="outline-3">
|
||||
<h3 id="orga008dd5"><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-org6608654" class="outline-4">
|
||||
<h4 id="org6608654"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8133b98" class="outline-4">
|
||||
<h4 id="org8133b98"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -932,10 +932,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc9415a3" class="outline-4">
|
||||
<h4 id="orgc9415a3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orge4decfc" class="outline-4">
|
||||
<h4 id="orge4decfc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf51d258" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb16bc81" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1031,8 +1031,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfe8405" class="outline-4">
|
||||
<h4 id="orgdfe8405"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org5b51ca7" class="outline-4">
|
||||
<h4 id="org5b51ca7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1066,8 +1066,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org58ef95e" class="outline-3">
|
||||
<h3 id="org58ef95e"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org56bc84b" class="outline-3">
|
||||
<h3 id="org56bc84b"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1085,8 +1085,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d825ed" class="outline-4">
|
||||
<h4 id="org9d825ed"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org800c5bc" class="outline-4">
|
||||
<h4 id="org800c5bc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1095,10 +1095,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfde0118" class="outline-4">
|
||||
<h4 id="orgfde0118"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf0a0035" class="outline-4">
|
||||
<h4 id="orgf0a0035"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc1affc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org662d957" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1203,8 +1203,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7cc4ec" class="outline-4">
|
||||
<h4 id="orgf7cc4ec"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd1f37b5" class="outline-4">
|
||||
<h4 id="orgd1f37b5"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1238,8 +1238,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85c5300" class="outline-3">
|
||||
<h3 id="org85c5300"><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-orga446d04" class="outline-3">
|
||||
<h3 id="orga446d04"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1251,8 +1251,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9878bf6" class="outline-4">
|
||||
<h4 id="org9878bf6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org668768e" class="outline-4">
|
||||
<h4 id="org668768e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1261,10 +1261,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb70811" class="outline-4">
|
||||
<h4 id="orgcb70811"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfe412cd" class="outline-4">
|
||||
<h4 id="orgfe412cd"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orga26a5f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf9d33c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1369,8 +1369,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5de4031" class="outline-4">
|
||||
<h4 id="org5de4031"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org7ff1022" class="outline-4">
|
||||
<h4 id="org7ff1022"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1405,12 +1405,12 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd25aec3" class="outline-3">
|
||||
<h3 id="orgd25aec3"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org07eea76" class="outline-3">
|
||||
<h3 id="org07eea76"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org55ca616" class="outline-4">
|
||||
<h4 id="org55ca616"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org2550dff" class="outline-4">
|
||||
<h4 id="org2550dff"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1419,10 +1419,10 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org913e2e3" class="outline-4">
|
||||
<h4 id="org913e2e3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgee03370" class="outline-4">
|
||||
<h4 id="orgee03370"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgc008193" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdf1ccc1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1539,8 +1539,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14d2ad1" class="outline-4">
|
||||
<h4 id="org14d2ad1"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orga0b2415" class="outline-4">
|
||||
<h4 id="orga0b2415"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1588,8 +1588,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7aef9b1" class="outline-3">
|
||||
<h3 id="org7aef9b1"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org3e6794b" class="outline-3">
|
||||
<h3 id="org3e6794b"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1607,8 +1607,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4dafc93" class="outline-4">
|
||||
<h4 id="org4dafc93"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org3aad264" class="outline-4">
|
||||
<h4 id="org3aad264"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1617,10 +1617,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdaa9e51" class="outline-4">
|
||||
<h4 id="orgdaa9e51"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org9cd94e0" class="outline-4">
|
||||
<h4 id="org9cd94e0"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org0c69c41" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6acaca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1752,8 +1752,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77e3f6f" class="outline-4">
|
||||
<h4 id="org77e3f6f"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org88fecb9" class="outline-4">
|
||||
<h4 id="org88fecb9"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1801,8 +1801,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4874e01" class="outline-3">
|
||||
<h3 id="org4874e01"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org47b78a6" class="outline-3">
|
||||
<h3 id="org47b78a6"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1814,8 +1814,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34725c4" class="outline-4">
|
||||
<h4 id="org34725c4"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org29827b8" class="outline-4">
|
||||
<h4 id="org29827b8"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1824,10 +1824,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd87b63e" class="outline-4">
|
||||
<h4 id="orgd87b63e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org3caad54" class="outline-4">
|
||||
<h4 id="org3caad54"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org0686dc6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa3c0e4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1960,8 +1960,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77d7dfe" class="outline-4">
|
||||
<h4 id="org77d7dfe"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org660d208" class="outline-4">
|
||||
<h4 id="org660d208"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2016,7 +2016,7 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#orge9c0ba1">1. Decoding errors</a></li>
|
||||
<li><a href="#org8488f54">2. Data structure in context</a></li>
|
||||
<li><a href="#org1083a42">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org2c7573f">4. Get the error</a></li>
|
||||
<li><a href="#org27dd30c">5. Failing</a></li>
|
||||
<li><a href="#org0f2703e">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb692b9c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgc97771e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org0daab8a">4. Get the error</a></li>
|
||||
<li><a href="#org9e6713b">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9c0ba1" class="outline-2">
|
||||
<h2 id="orge9c0ba1"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org0f2703e" class="outline-2">
|
||||
<h2 id="org0f2703e"><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-org8488f54" class="outline-2">
|
||||
<h2 id="org8488f54"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb692b9c" class="outline-2">
|
||||
<h2 id="orgb692b9c"><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-org1083a42" class="outline-2">
|
||||
<h2 id="org1083a42"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgc97771e" class="outline-2">
|
||||
<h2 id="orgc97771e"><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-org2c7573f" class="outline-2">
|
||||
<h2 id="org2c7573f"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org0daab8a" class="outline-2">
|
||||
<h2 id="org0daab8a"><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-org27dd30c" class="outline-2">
|
||||
<h2 id="org27dd30c"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org9e6713b" class="outline-2">
|
||||
<h2 id="org9e6713b"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org49bb82c">1. Context</a>
|
||||
<li><a href="#org751d02c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org744edd3">1.1. Data structure</a></li>
|
||||
<li><a href="#org3a5dd84">1.2. Access functions</a></li>
|
||||
<li><a href="#org7a7d9e1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org07c2a89">1.4. Test</a></li>
|
||||
<li><a href="#org6070be0">1.1. Data structure</a></li>
|
||||
<li><a href="#orga9d07c3">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf901dfe">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6119326">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70004e4">2. Computation</a>
|
||||
<li><a href="#org61c4bfa">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5bbad9f">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org2f2729d">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org39d4d11">2.1.1. Get</a></li>
|
||||
<li><a href="#org8639254">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc67839c">2.1.3. Test</a></li>
|
||||
<li><a href="#org6cb52f4">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbb6e2c1">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcf547c3">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org632d3d8">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org15a38cd">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org14cc2be">2.2.1. Get</a></li>
|
||||
<li><a href="#org840e546">2.2.2. Compute</a></li>
|
||||
<li><a href="#org7e60e9a">2.2.3. Test</a></li>
|
||||
<li><a href="#orgf69e800">2.2.1. Get</a></li>
|
||||
<li><a href="#orgeb327fc">2.2.2. Compute</a></li>
|
||||
<li><a href="#org47ee861">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5eb00cc">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org4c5d42d">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org38da509">2.3.1. Get</a></li>
|
||||
<li><a href="#org188e88a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org28d9b95">2.3.3. Test</a></li>
|
||||
<li><a href="#org64ba7bf">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf2c8485">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5bd0487">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcec7154">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org2247551">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd326ee3">2.4.1. Get</a></li>
|
||||
<li><a href="#orgca7ce55">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgbf337b0">2.4.3. Test</a></li>
|
||||
<li><a href="#org531e261">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbd0a196">2.4.2. Compute</a></li>
|
||||
<li><a href="#org7ba1051">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa0a49f">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org048f1c4">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org05c716f">2.5.1. Get</a></li>
|
||||
<li><a href="#org3c12a56">2.5.2. Compute</a></li>
|
||||
<li><a href="#orga5afd45">2.5.3. Test</a></li>
|
||||
<li><a href="#orgd9b00c6">2.5.1. Get</a></li>
|
||||
<li><a href="#orgc52c864">2.5.2. Compute</a></li>
|
||||
<li><a href="#org49a74a8">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge349f5d">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org800da67">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org3e3c22c">2.6.1. Get</a></li>
|
||||
<li><a href="#orga55c61e">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgba782c4">2.6.3. Test</a></li>
|
||||
<li><a href="#org50b2fba">2.6.1. Get</a></li>
|
||||
<li><a href="#orgafcd5a0">2.6.2. Compute</a></li>
|
||||
<li><a href="#org97513c0">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b3d1d9">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orga62c3bf">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org931e7f2">2.7.1. Get</a></li>
|
||||
<li><a href="#orgc4e3dcf">2.7.2. Compute</a></li>
|
||||
<li><a href="#org302d103">2.7.3. Test</a></li>
|
||||
<li><a href="#org434669e">2.7.1. Get</a></li>
|
||||
<li><a href="#org60193f6">2.7.2. Compute</a></li>
|
||||
<li><a href="#org9274c76">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76d0349">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org39a9ebd">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgff9d3af">2.8.1. Get</a></li>
|
||||
<li><a href="#org315e236">2.8.2. Compute</a></li>
|
||||
<li><a href="#orga5d56ee">2.8.3. Test</a></li>
|
||||
<li><a href="#org27c85f9">2.8.1. Get</a></li>
|
||||
<li><a href="#org07609c1">2.8.2. Compute</a></li>
|
||||
<li><a href="#org8cd9446">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e05065">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgb639ef4">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org4d2c6ec">2.9.1. Get</a></li>
|
||||
<li><a href="#org74b8d54">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgd88d295">2.9.3. Test</a></li>
|
||||
<li><a href="#orga9c4a5e">2.9.1. Get</a></li>
|
||||
<li><a href="#orgc0660b0">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgace39b2">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org238652a">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org7ed9130">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org5e88792">2.10.1. Get</a></li>
|
||||
<li><a href="#orgf89af91">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org25b2315">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgf50542d">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org15b2fb4">2.10.5. Test</a></li>
|
||||
<li><a href="#org61390f4">2.10.1. Get</a></li>
|
||||
<li><a href="#org80a7a5c">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgbbf46e2">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgcc72de6">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org6dade9f">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e3a290">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgbc7efad">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga934dba">2.11.1. Get</a></li>
|
||||
<li><a href="#org9012cbc">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgd7d329a">2.11.3. Test</a></li>
|
||||
<li><a href="#org80f1ad4">2.11.1. Get</a></li>
|
||||
<li><a href="#org4bbfef1">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgcc0e53d">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf30383f">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgb987b13">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org17667b1">2.12.1. Get</a></li>
|
||||
<li><a href="#orgb106b9c">2.12.2. Compute</a></li>
|
||||
<li><a href="#orgdff6616">2.12.3. Test</a></li>
|
||||
<li><a href="#orgc5c2951">2.12.1. Get</a></li>
|
||||
<li><a href="#org3356943">2.12.2. Compute</a></li>
|
||||
<li><a href="#org848145b">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-org49bb82c" class="outline-2">
|
||||
<h2 id="org49bb82c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org751d02c" class="outline-2">
|
||||
<h2 id="org751d02c"><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="org21e0259" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org093b5f1" 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="org82475f6"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org915772b"><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-org744edd3" class="outline-3">
|
||||
<h3 id="org744edd3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6070be0" class="outline-3">
|
||||
<h3 id="org6070be0"><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-org3a5dd84" class="outline-3">
|
||||
<h3 id="org3a5dd84"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga9d07c3" class="outline-3">
|
||||
<h3 id="orga9d07c3"><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-org7a7d9e1" class="outline-3">
|
||||
<h3 id="org7a7d9e1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf901dfe" class="outline-3">
|
||||
<h3 id="orgf901dfe"><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-org07c2a89" class="outline-3">
|
||||
<h3 id="org07c2a89"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6119326" class="outline-3">
|
||||
<h3 id="org6119326"><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-org70004e4" class="outline-2">
|
||||
<h2 id="org70004e4"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org61c4bfa" class="outline-2">
|
||||
<h2 id="org61c4bfa"><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-org5bbad9f" class="outline-3">
|
||||
<h3 id="org5bbad9f"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org2f2729d" class="outline-3">
|
||||
<h3 id="org2f2729d"><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-org39d4d11" class="outline-4">
|
||||
<h4 id="org39d4d11"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6cb52f4" class="outline-4">
|
||||
<h4 id="org6cb52f4"><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-org8639254" class="outline-4">
|
||||
<h4 id="org8639254"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbb6e2c1" class="outline-4">
|
||||
<h4 id="orgbb6e2c1"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org01efca7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8603711" 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-orgc67839c" class="outline-4">
|
||||
<h4 id="orgc67839c"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgcf547c3" class="outline-4">
|
||||
<h4 id="orgcf547c3"><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-org632d3d8" class="outline-3">
|
||||
<h3 id="org632d3d8"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org15a38cd" class="outline-3">
|
||||
<h3 id="org15a38cd"><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-org14cc2be" class="outline-4">
|
||||
<h4 id="org14cc2be"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgf69e800" class="outline-4">
|
||||
<h4 id="orgf69e800"><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-org840e546" class="outline-4">
|
||||
<h4 id="org840e546"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgeb327fc" class="outline-4">
|
||||
<h4 id="orgeb327fc"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga28d139" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org156d44e" 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-org7e60e9a" class="outline-4">
|
||||
<h4 id="org7e60e9a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org47ee861" class="outline-4">
|
||||
<h4 id="org47ee861"><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-org5eb00cc" class="outline-3">
|
||||
<h3 id="org5eb00cc"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org4c5d42d" class="outline-3">
|
||||
<h3 id="org4c5d42d"><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-org38da509" class="outline-4">
|
||||
<h4 id="org38da509"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org64ba7bf" class="outline-4">
|
||||
<h4 id="org64ba7bf"><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-org188e88a" class="outline-4">
|
||||
<h4 id="org188e88a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf2c8485" class="outline-4">
|
||||
<h4 id="orgf2c8485"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7f20244" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f21f02" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org28d9b95" class="outline-4">
|
||||
<h4 id="org28d9b95"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5bd0487" class="outline-4">
|
||||
<h4 id="org5bd0487"><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-orgcec7154" class="outline-3">
|
||||
<h3 id="orgcec7154"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org2247551" class="outline-3">
|
||||
<h3 id="org2247551"><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-orgd326ee3" class="outline-4">
|
||||
<h4 id="orgd326ee3"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org531e261" class="outline-4">
|
||||
<h4 id="org531e261"><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-orgca7ce55" class="outline-4">
|
||||
<h4 id="orgca7ce55"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgbd0a196" class="outline-4">
|
||||
<h4 id="orgbd0a196"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org80a8f57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d2e8d4" 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-orgbf337b0" class="outline-4">
|
||||
<h4 id="orgbf337b0"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org7ba1051" class="outline-4">
|
||||
<h4 id="org7ba1051"><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-orgfa0a49f" class="outline-3">
|
||||
<h3 id="orgfa0a49f"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org048f1c4" class="outline-3">
|
||||
<h3 id="org048f1c4"><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-org05c716f" class="outline-4">
|
||||
<h4 id="org05c716f"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgd9b00c6" class="outline-4">
|
||||
<h4 id="orgd9b00c6"><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-org3c12a56" class="outline-4">
|
||||
<h4 id="org3c12a56"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc52c864" class="outline-4">
|
||||
<h4 id="orgc52c864"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgef2e3e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1573de" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga5afd45" class="outline-4">
|
||||
<h4 id="orga5afd45"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org49a74a8" class="outline-4">
|
||||
<h4 id="org49a74a8"><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-orge349f5d" class="outline-3">
|
||||
<h3 id="orge349f5d"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org800da67" class="outline-3">
|
||||
<h3 id="org800da67"><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-org3e3c22c" class="outline-4">
|
||||
<h4 id="org3e3c22c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org50b2fba" class="outline-4">
|
||||
<h4 id="org50b2fba"><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-orga55c61e" class="outline-4">
|
||||
<h4 id="orga55c61e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgafcd5a0" class="outline-4">
|
||||
<h4 id="orgafcd5a0"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgd5058bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02d2056" 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-orgba782c4" class="outline-4">
|
||||
<h4 id="orgba782c4"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org97513c0" class="outline-4">
|
||||
<h4 id="org97513c0"><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-org9b3d1d9" class="outline-3">
|
||||
<h3 id="org9b3d1d9"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orga62c3bf" class="outline-3">
|
||||
<h3 id="orga62c3bf"><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-org931e7f2" class="outline-4">
|
||||
<h4 id="org931e7f2"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org434669e" class="outline-4">
|
||||
<h4 id="org434669e"><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-orgc4e3dcf" class="outline-4">
|
||||
<h4 id="orgc4e3dcf"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org60193f6" class="outline-4">
|
||||
<h4 id="org60193f6"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org4337e4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01b4cd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org302d103" class="outline-4">
|
||||
<h4 id="org302d103"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org9274c76" class="outline-4">
|
||||
<h4 id="org9274c76"><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-org76d0349" class="outline-3">
|
||||
<h3 id="org76d0349"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org39a9ebd" class="outline-3">
|
||||
<h3 id="org39a9ebd"><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-orgff9d3af" class="outline-4">
|
||||
<h4 id="orgff9d3af"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org27c85f9" class="outline-4">
|
||||
<h4 id="org27c85f9"><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-org315e236" class="outline-4">
|
||||
<h4 id="org315e236"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org07609c1" class="outline-4">
|
||||
<h4 id="org07609c1"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org89756c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1de55d3" 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-orga5d56ee" class="outline-4">
|
||||
<h4 id="orga5d56ee"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org8cd9446" class="outline-4">
|
||||
<h4 id="org8cd9446"><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-org5e05065" class="outline-3">
|
||||
<h3 id="org5e05065"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgb639ef4" class="outline-3">
|
||||
<h3 id="orgb639ef4"><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-org4d2c6ec" class="outline-4">
|
||||
<h4 id="org4d2c6ec"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-orga9c4a5e" class="outline-4">
|
||||
<h4 id="orga9c4a5e"><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-org74b8d54" class="outline-4">
|
||||
<h4 id="org74b8d54"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc0660b0" class="outline-4">
|
||||
<h4 id="orgc0660b0"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org516243d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0f3d3e" 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-orgd88d295" class="outline-4">
|
||||
<h4 id="orgd88d295"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgace39b2" class="outline-4">
|
||||
<h4 id="orgace39b2"><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-org238652a" class="outline-3">
|
||||
<h3 id="org238652a"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org7ed9130" class="outline-3">
|
||||
<h3 id="org7ed9130"><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-org5e88792" class="outline-4">
|
||||
<h4 id="org5e88792"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org61390f4" class="outline-4">
|
||||
<h4 id="org61390f4"><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-orgf89af91" class="outline-4">
|
||||
<h4 id="orgf89af91"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org80a7a5c" class="outline-4">
|
||||
<h4 id="org80a7a5c"><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="orgce20f3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7e5954" 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-org25b2315" class="outline-4">
|
||||
<h4 id="org25b2315"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgbbf46e2" class="outline-4">
|
||||
<h4 id="orgbbf46e2"><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="org0a9e461" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org59a9a4e" 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-orgf50542d" class="outline-4">
|
||||
<h4 id="orgf50542d"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgcc72de6" class="outline-4">
|
||||
<h4 id="orgcc72de6"><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="org6d7e8a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e097e8" 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-org15b2fb4" class="outline-4">
|
||||
<h4 id="org15b2fb4"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org6dade9f" class="outline-4">
|
||||
<h4 id="org6dade9f"><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-org5e3a290" class="outline-3">
|
||||
<h3 id="org5e3a290"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgbc7efad" class="outline-3">
|
||||
<h3 id="orgbc7efad"><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-orga934dba" class="outline-4">
|
||||
<h4 id="orga934dba"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org80f1ad4" class="outline-4">
|
||||
<h4 id="org80f1ad4"><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-org9012cbc" class="outline-4">
|
||||
<h4 id="org9012cbc"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org4bbfef1" class="outline-4">
|
||||
<h4 id="org4bbfef1"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="org8c11d21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf083fc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7d329a" class="outline-4">
|
||||
<h4 id="orgd7d329a"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-orgcc0e53d" class="outline-4">
|
||||
<h4 id="orgcc0e53d"><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-orgf30383f" class="outline-3">
|
||||
<h3 id="orgf30383f"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgb987b13" class="outline-3">
|
||||
<h3 id="orgb987b13"><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-org17667b1" class="outline-4">
|
||||
<h4 id="org17667b1"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-orgc5c2951" class="outline-4">
|
||||
<h4 id="orgc5c2951"><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-orgb106b9c" class="outline-4">
|
||||
<h4 id="orgb106b9c"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org3356943" class="outline-4">
|
||||
<h4 id="org3356943"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org606079a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0df4c9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgdff6616" class="outline-4">
|
||||
<h4 id="orgdff6616"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org848145b" class="outline-4">
|
||||
<h4 id="org848145b"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:50 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#orgcbdb91c">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgbb0881c">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2252855">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org1708b40">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgf1367c0">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org2e79cb9">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbdb91c" class="outline-2">
|
||||
<h2 id="orgcbdb91c"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org1708b40" class="outline-2">
|
||||
<h2 id="org1708b40"><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-orgbb0881c" class="outline-2">
|
||||
<h2 id="orgbb0881c"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orgf1367c0" class="outline-2">
|
||||
<h2 id="orgf1367c0"><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-org2252855" class="outline-2">
|
||||
<h2 id="org2252855"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org2e79cb9" class="outline-2">
|
||||
<h2 id="org2e79cb9"><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: 2021-11-01 Mon 09:50</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org5ae265a">1. Context</a>
|
||||
<li><a href="#org784b6a5">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org068c67f">1.1. Data structure</a></li>
|
||||
<li><a href="#org1434fd2">1.2. Access functions</a></li>
|
||||
<li><a href="#org3ac383f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc8cab93">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbfa0ebb">1.2. Access functions</a></li>
|
||||
<li><a href="#org0d17308">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5b0cc5c">2. Computation</a>
|
||||
<li><a href="#org6c3b054">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1867213">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgd7dbd87">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org7d0d113">2.1.1. Get</a></li>
|
||||
<li><a href="#org866aa3a">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd918393">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgb26362d">2.1.4. Test</a></li>
|
||||
<li><a href="#orgd633c92">2.1.1. Get</a></li>
|
||||
<li><a href="#org73ac058">2.1.2. Provide</a></li>
|
||||
<li><a href="#org53de9a6">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgd2e40e6">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-org5ae265a" class="outline-2">
|
||||
<h2 id="org5ae265a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org784b6a5" class="outline-2">
|
||||
<h2 id="org784b6a5"><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:
|
||||
@ -396,8 +396,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org068c67f" class="outline-3">
|
||||
<h3 id="org068c67f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc8cab93" class="outline-3">
|
||||
<h3 id="orgc8cab93"><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> {
|
||||
@ -424,8 +424,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1434fd2" class="outline-3">
|
||||
<h3 id="org1434fd2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbfa0ebb" class="outline-3">
|
||||
<h3 id="orgbfa0ebb"><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
|
||||
@ -439,8 +439,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ac383f" class="outline-3">
|
||||
<h3 id="org3ac383f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0d17308" class="outline-3">
|
||||
<h3 id="org0d17308"><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
|
||||
@ -461,16 +461,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b0cc5c" class="outline-2">
|
||||
<h2 id="org5b0cc5c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6c3b054" class="outline-2">
|
||||
<h2 id="org6c3b054"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1867213" class="outline-3">
|
||||
<h3 id="org1867213"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgd7dbd87" class="outline-3">
|
||||
<h3 id="orgd7dbd87"><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-org7d0d113" class="outline-4">
|
||||
<h4 id="org7d0d113"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd633c92" class="outline-4">
|
||||
<h4 id="orgd633c92"><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>);
|
||||
@ -479,14 +479,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org866aa3a" class="outline-4">
|
||||
<h4 id="org866aa3a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org73ac058" class="outline-4">
|
||||
<h4 id="org73ac058"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd918393" class="outline-4">
|
||||
<h4 id="orgd918393"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org53de9a6" class="outline-4">
|
||||
<h4 id="org53de9a6"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org34df21b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99c41fd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -658,15 +658,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb26362d" class="outline-4">
|
||||
<h4 id="orgb26362d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgd2e40e6" class="outline-4">
|
||||
<h4 id="orgd2e40e6"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org428ca1a">1. Context</a>
|
||||
<li><a href="#org5db8650">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org05d50b5">1.1. Data structure</a></li>
|
||||
<li><a href="#org2da444d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc417b63">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb46fdc1">1.4. Test</a></li>
|
||||
<li><a href="#org3a17d2a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbfb9c6e">1.2. Access functions</a></li>
|
||||
<li><a href="#org3f3813d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgac18cab">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org621f8f1">2. Computation</a>
|
||||
<li><a href="#org23cdbd7">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org82dfee1">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org14c23a5">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org16009db">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb311331">2.1.2. Compute</a></li>
|
||||
<li><a href="#org521a65f">2.1.3. Test</a></li>
|
||||
<li><a href="#org1155c0f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc95645c">2.1.2. Compute</a></li>
|
||||
<li><a href="#org33f1681">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4d0aa7f">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org2562d28">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2204340">2.2.1. Get</a></li>
|
||||
<li><a href="#org225c3af">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2bc107e">2.2.3. Test</a></li>
|
||||
<li><a href="#org41ac258">2.2.1. Get</a></li>
|
||||
<li><a href="#orga7e72e6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9c33d9a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75e968a">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org6238457">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc2a780">2.3.1. Get</a></li>
|
||||
<li><a href="#org0e0a213">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb368ae8">2.3.3. Test</a></li>
|
||||
<li><a href="#orgb3e628c">2.3.1. Get</a></li>
|
||||
<li><a href="#orge8cafb0">2.3.2. Compute</a></li>
|
||||
<li><a href="#org221781f">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-org428ca1a" class="outline-2">
|
||||
<h2 id="org428ca1a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5db8650" class="outline-2">
|
||||
<h2 id="org5db8650"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -463,8 +463,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05d50b5" class="outline-3">
|
||||
<h3 id="org05d50b5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3a17d2a" class="outline-3">
|
||||
<h3 id="org3a17d2a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -523,8 +523,8 @@ this mechanism.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-org2da444d" class="outline-3">
|
||||
<h3 id="org2da444d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbfb9c6e" class="outline-3">
|
||||
<h3 id="orgbfb9c6e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -538,8 +538,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc417b63" class="outline-3">
|
||||
<h3 id="orgc417b63"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3f3813d" class="outline-3">
|
||||
<h3 id="org3f3813d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -574,8 +574,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb46fdc1" class="outline-3">
|
||||
<h3 id="orgb46fdc1"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgac18cab" class="outline-3">
|
||||
<h3 id="orgac18cab"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -659,8 +659,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org621f8f1" class="outline-2">
|
||||
<h2 id="org621f8f1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org23cdbd7" class="outline-2">
|
||||
<h2 id="org23cdbd7"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -673,12 +673,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org82dfee1" class="outline-3">
|
||||
<h3 id="org82dfee1"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org14c23a5" class="outline-3">
|
||||
<h3 id="org14c23a5"><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-org16009db" class="outline-4">
|
||||
<h4 id="org16009db"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1155c0f" class="outline-4">
|
||||
<h4 id="org1155c0f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -687,10 +687,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb311331" class="outline-4">
|
||||
<h4 id="orgb311331"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc95645c" class="outline-4">
|
||||
<h4 id="orgc95645c"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org98f799e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8faaa54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -768,8 +768,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org521a65f" class="outline-4">
|
||||
<h4 id="org521a65f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org33f1681" class="outline-4">
|
||||
<h4 id="org33f1681"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -789,12 +789,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4d0aa7f" class="outline-3">
|
||||
<h3 id="org4d0aa7f"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org2562d28" class="outline-3">
|
||||
<h3 id="org2562d28"><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-org2204340" class="outline-4">
|
||||
<h4 id="org2204340"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org41ac258" class="outline-4">
|
||||
<h4 id="org41ac258"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -803,10 +803,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org225c3af" class="outline-4">
|
||||
<h4 id="org225c3af"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orga7e72e6" class="outline-4">
|
||||
<h4 id="orga7e72e6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc314070" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge9b40b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -885,8 +885,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bc107e" class="outline-4">
|
||||
<h4 id="org2bc107e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org9c33d9a" class="outline-4">
|
||||
<h4 id="org9c33d9a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75e968a" class="outline-3">
|
||||
<h3 id="org75e968a"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org6238457" class="outline-3">
|
||||
<h3 id="org6238457"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -916,8 +916,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc2a780" class="outline-4">
|
||||
<h4 id="orgcc2a780"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgb3e628c" class="outline-4">
|
||||
<h4 id="orgb3e628c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
@ -926,10 +926,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e0a213" class="outline-4">
|
||||
<h4 id="org0e0a213"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge8cafb0" class="outline-4">
|
||||
<h4 id="orge8cafb0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org37b0188" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe7ca6b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1017,8 +1017,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb368ae8" class="outline-4">
|
||||
<h4 id="orgb368ae8"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org221781f" class="outline-4">
|
||||
<h4 id="org221781f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1038,7 +1038,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#orgba386dd">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org34aa2fa">2. Precision</a></li>
|
||||
<li><a href="#org9d04238">3. Range</a></li>
|
||||
<li><a href="#orgf121719">4. Helper functions</a></li>
|
||||
<li><a href="#orgfdb6d1e">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgedae13a">2. Precision</a></li>
|
||||
<li><a href="#org60909b2">3. Range</a></li>
|
||||
<li><a href="#orga52eb23">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba386dd" class="outline-2">
|
||||
<h2 id="orgba386dd"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgfdb6d1e" class="outline-2">
|
||||
<h2 id="orgfdb6d1e"><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="org9005255" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd28a182" 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-org34aa2fa" class="outline-2">
|
||||
<h2 id="org34aa2fa"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgedae13a" class="outline-2">
|
||||
<h2 id="orgedae13a"><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-org9d04238" class="outline-2">
|
||||
<h2 id="org9d04238"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org60909b2" class="outline-2">
|
||||
<h2 id="org60909b2"><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-orgf121719" class="outline-2">
|
||||
<h2 id="orgf121719"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orga52eb23" class="outline-2">
|
||||
<h2 id="orga52eb23"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org930c427">1. Headers</a></li>
|
||||
<li><a href="#orgd60b5fd">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgbc07d60">1. Headers</a></li>
|
||||
<li><a href="#org8937487">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org5488827">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgef0c19b">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org328c3a6">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org743a7f6">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcd3731f">2.1.3. C source</a></li>
|
||||
<li><a href="#orgf9e83aa">2.1.4. Performance</a></li>
|
||||
<li><a href="#orge0abc07">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org7ef9e13">2.1.2. C header</a></li>
|
||||
<li><a href="#orge203aba">2.1.3. C source</a></li>
|
||||
<li><a href="#orge34ee14">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf90482">3. Woodbury 2x2</a>
|
||||
<li><a href="#org92f10e4">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org69630cd">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgac18bfc">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgcb88f53">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org23cdff1">3.1.2. C header</a></li>
|
||||
<li><a href="#orga352a2d">3.1.3. C source</a></li>
|
||||
<li><a href="#org3167020">3.1.4. Performance</a></li>
|
||||
<li><a href="#org13184d3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org236a3c6">3.1.2. C header</a></li>
|
||||
<li><a href="#org97164e4">3.1.3. C source</a></li>
|
||||
<li><a href="#orgddec11f">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3bf750f">4. Woodbury 3x3</a>
|
||||
<li><a href="#org3a390e2">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orga4b3425">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org54fee51">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org104d987">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd21173b">4.1.2. C header</a></li>
|
||||
<li><a href="#org62d3bde">4.1.3. C source</a></li>
|
||||
<li><a href="#orgd74de58">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org0390f07">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orge524657">4.1.2. C header</a></li>
|
||||
<li><a href="#org553dd33">4.1.3. C source</a></li>
|
||||
<li><a href="#org9bab903">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge8c0b6b">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org5897da5">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgda8b40d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgc5a6189">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgef7f033">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org6dc7e1c">5.1.2. C header</a></li>
|
||||
<li><a href="#org88e31c0">5.1.3. C source</a></li>
|
||||
<li><a href="#org157e8d3">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orge308558">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org9c9f12d">5.1.2. C header</a></li>
|
||||
<li><a href="#org083269b">5.1.3. C source</a></li>
|
||||
<li><a href="#org4b2d9b9">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc43e2c3">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org1747502">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org3524d6c">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgc3d0054">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga7e579d">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org7d5facc">6.1.2. C header</a></li>
|
||||
<li><a href="#org46ce75f">6.1.3. C source</a></li>
|
||||
<li><a href="#orgd1a6028">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org41d70cd">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org60d2d87">6.1.2. C header</a></li>
|
||||
<li><a href="#org8687f0f">6.1.3. C source</a></li>
|
||||
<li><a href="#org65f5a4a">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf8da9c5">7. Helper Functions</a>
|
||||
<li><a href="#orgad9d8cb">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6918b0f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org0ad2f6c">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfbd2d88">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orga5da986">7.1.2. C header</a></li>
|
||||
<li><a href="#orgc5ea276">7.1.3. C source</a></li>
|
||||
<li><a href="#orge79df02">7.1.4. Performance</a></li>
|
||||
<li><a href="#org547f4d6">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org26fef40">7.1.2. C header</a></li>
|
||||
<li><a href="#org5ebd917">7.1.3. C source</a></li>
|
||||
<li><a href="#org07336d9">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org72e7fc7">8. End of files</a></li>
|
||||
<li><a href="#org2c84eb6">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org930c427" class="outline-2">
|
||||
<h2 id="org930c427"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgbc07d60" class="outline-2">
|
||||
<h2 id="orgbc07d60"><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-orgd60b5fd" class="outline-2">
|
||||
<h2 id="orgd60b5fd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org8937487" class="outline-2">
|
||||
<h2 id="org8937487"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org5488827" class="outline-3">
|
||||
<h3 id="org5488827"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgef0c19b" class="outline-3">
|
||||
<h3 id="orgef0c19b"><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="org1d07047" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged5e317" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -550,8 +550,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org328c3a6" class="outline-4">
|
||||
<h4 id="org328c3a6"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge0abc07" class="outline-4">
|
||||
<h4 id="orge0abc07"><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>
|
||||
@ -565,8 +565,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org743a7f6" class="outline-4">
|
||||
<h4 id="org743a7f6"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7ef9e13" class="outline-4">
|
||||
<h4 id="org7ef9e13"><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> (
|
||||
@ -583,8 +583,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd3731f" class="outline-4">
|
||||
<h4 id="orgcd3731f"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge203aba" class="outline-4">
|
||||
<h4 id="orge203aba"><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>
|
||||
@ -653,8 +653,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9e83aa" class="outline-4">
|
||||
<h4 id="orgf9e83aa"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge34ee14" class="outline-4">
|
||||
<h4 id="orge34ee14"><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
|
||||
@ -666,12 +666,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf90482" class="outline-2">
|
||||
<h2 id="orgbf90482"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org92f10e4" class="outline-2">
|
||||
<h2 id="org92f10e4"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org69630cd" class="outline-3">
|
||||
<h3 id="org69630cd"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgac18bfc" class="outline-3">
|
||||
<h3 id="orgac18bfc"><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
|
||||
@ -695,7 +695,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="orga67a68c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6c27acd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb88f53" class="outline-4">
|
||||
<h4 id="orgcb88f53"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org13184d3" class="outline-4">
|
||||
<h4 id="org13184d3"><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>
|
||||
@ -774,8 +774,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23cdff1" class="outline-4">
|
||||
<h4 id="org23cdff1"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org236a3c6" class="outline-4">
|
||||
<h4 id="org236a3c6"><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> (
|
||||
@ -791,8 +791,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga352a2d" class="outline-4">
|
||||
<h4 id="orga352a2d"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org97164e4" class="outline-4">
|
||||
<h4 id="org97164e4"><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>
|
||||
@ -878,8 +878,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3167020" class="outline-4">
|
||||
<h4 id="org3167020"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgddec11f" class="outline-4">
|
||||
<h4 id="orgddec11f"><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
|
||||
@ -890,12 +890,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bf750f" class="outline-2">
|
||||
<h2 id="org3bf750f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org3a390e2" class="outline-2">
|
||||
<h2 id="org3a390e2"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orga4b3425" class="outline-3">
|
||||
<h3 id="orga4b3425"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org54fee51" class="outline-3">
|
||||
<h3 id="org54fee51"><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
|
||||
@ -916,7 +916,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org70369d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35fe664" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -981,8 +981,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org104d987" class="outline-4">
|
||||
<h4 id="org104d987"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0390f07" class="outline-4">
|
||||
<h4 id="org0390f07"><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>
|
||||
@ -995,8 +995,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd21173b" class="outline-4">
|
||||
<h4 id="orgd21173b"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge524657" class="outline-4">
|
||||
<h4 id="orge524657"><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> (
|
||||
@ -1012,8 +1012,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62d3bde" class="outline-4">
|
||||
<h4 id="org62d3bde"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org553dd33" class="outline-4">
|
||||
<h4 id="org553dd33"><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>
|
||||
@ -1114,8 +1114,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd74de58" class="outline-4">
|
||||
<h4 id="orgd74de58"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org9bab903" class="outline-4">
|
||||
<h4 id="org9bab903"><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
|
||||
@ -1126,12 +1126,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge8c0b6b" class="outline-2">
|
||||
<h2 id="orge8c0b6b"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org5897da5" class="outline-2">
|
||||
<h2 id="org5897da5"><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-orgda8b40d" class="outline-3">
|
||||
<h3 id="orgda8b40d"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgc5a6189" class="outline-3">
|
||||
<h3 id="orgc5a6189"><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
|
||||
@ -1153,7 +1153,7 @@ 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="orgd865b52" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9edb45a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1230,8 +1230,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgef7f033" class="outline-4">
|
||||
<h4 id="orgef7f033"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge308558" class="outline-4">
|
||||
<h4 id="orge308558"><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>
|
||||
@ -1245,8 +1245,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6dc7e1c" class="outline-4">
|
||||
<h4 id="org6dc7e1c"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9c9f12d" class="outline-4">
|
||||
<h4 id="org9c9f12d"><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> (
|
||||
@ -1263,8 +1263,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88e31c0" class="outline-4">
|
||||
<h4 id="org88e31c0"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org083269b" class="outline-4">
|
||||
<h4 id="org083269b"><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>
|
||||
@ -1303,8 +1303,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org157e8d3" class="outline-4">
|
||||
<h4 id="org157e8d3"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org4b2d9b9" class="outline-4">
|
||||
<h4 id="org4b2d9b9"><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.
|
||||
@ -1314,12 +1314,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc43e2c3" class="outline-2">
|
||||
<h2 id="orgc43e2c3"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org1747502" class="outline-2">
|
||||
<h2 id="org1747502"><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-org3524d6c" class="outline-3">
|
||||
<h3 id="org3524d6c"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgc3d0054" class="outline-3">
|
||||
<h3 id="orgc3d0054"><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,
|
||||
@ -1334,7 +1334,7 @@ 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="org76e63ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8015bc0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1407,8 +1407,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga7e579d" class="outline-4">
|
||||
<h4 id="orga7e579d"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org41d70cd" class="outline-4">
|
||||
<h4 id="org41d70cd"><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>
|
||||
@ -1422,8 +1422,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d5facc" class="outline-4">
|
||||
<h4 id="org7d5facc"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org60d2d87" class="outline-4">
|
||||
<h4 id="org60d2d87"><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> (
|
||||
@ -1440,8 +1440,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46ce75f" class="outline-4">
|
||||
<h4 id="org46ce75f"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org8687f0f" class="outline-4">
|
||||
<h4 id="org8687f0f"><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>
|
||||
@ -1518,8 +1518,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1a6028" class="outline-4">
|
||||
<h4 id="orgd1a6028"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org65f5a4a" class="outline-4">
|
||||
<h4 id="org65f5a4a"><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.
|
||||
@ -1529,8 +1529,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8da9c5" class="outline-2">
|
||||
<h2 id="orgf8da9c5"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgad9d8cb" class="outline-2">
|
||||
<h2 id="orgad9d8cb"><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.
|
||||
@ -1538,8 +1538,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6918b0f" class="outline-3">
|
||||
<h3 id="org6918b0f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org0ad2f6c" class="outline-3">
|
||||
<h3 id="org0ad2f6c"><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.
|
||||
@ -1559,7 +1559,7 @@ 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="org2a99aae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb332bcc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1646,8 +1646,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfbd2d88" class="outline-4">
|
||||
<h4 id="orgfbd2d88"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org547f4d6" class="outline-4">
|
||||
<h4 id="org547f4d6"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>Dim >= 2</code></li>
|
||||
@ -1663,8 +1663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5da986" class="outline-4">
|
||||
<h4 id="orga5da986"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org26fef40" class="outline-4">
|
||||
<h4 id="org26fef40"><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> (
|
||||
@ -1683,8 +1683,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5ea276" class="outline-4">
|
||||
<h4 id="orgc5ea276"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5ebd917" class="outline-4">
|
||||
<h4 id="org5ebd917"><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>
|
||||
@ -1761,8 +1761,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge79df02" class="outline-4">
|
||||
<h4 id="orge79df02"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org07336d9" class="outline-4">
|
||||
<h4 id="org07336d9"><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
|
||||
@ -1773,8 +1773,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org72e7fc7" class="outline-2">
|
||||
<h2 id="org72e7fc7"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org2c84eb6" class="outline-2">
|
||||
<h2 id="org2c84eb6"><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);
|
||||
@ -1788,7 +1788,7 @@ 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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#orgc503ee8">1. CHBrClF</a>
|
||||
<li><a href="#org3f57a80">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org6da0013">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgc1a127f">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org0412431">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2a2b3f2">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org9ddf3cc">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org76af3ce">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgbba8909">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org315a0dc">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga49c8d2">2. N2</a>
|
||||
<li><a href="#org5b01d06">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org6a076f0">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3aa6aa9">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org2742c96">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orge3736c7">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org136743a">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orga4657b1">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc503ee8" class="outline-2">
|
||||
<h2 id="orgc503ee8"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org3f57a80" class="outline-2">
|
||||
<h2 id="org3f57a80"><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-org6da0013" class="outline-3">
|
||||
<h3 id="org6da0013"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org9ddf3cc" class="outline-3">
|
||||
<h3 id="org9ddf3cc"><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-orgc1a127f" class="outline-3">
|
||||
<h3 id="orgc1a127f"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org76af3ce" class="outline-3">
|
||||
<h3 id="org76af3ce"><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-org0412431" class="outline-3">
|
||||
<h3 id="org0412431"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgbba8909" class="outline-3">
|
||||
<h3 id="orgbba8909"><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-org2a2b3f2" class="outline-3">
|
||||
<h3 id="org2a2b3f2"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org315a0dc" class="outline-3">
|
||||
<h3 id="org315a0dc"><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-orga49c8d2" class="outline-2">
|
||||
<h2 id="orga49c8d2"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org5b01d06" class="outline-2">
|
||||
<h2 id="org5b01d06"><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-org6a076f0" class="outline-3">
|
||||
<h3 id="org6a076f0"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orge3736c7" class="outline-3">
|
||||
<h3 id="orge3736c7"><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-org3aa6aa9" class="outline-3">
|
||||
<h3 id="org3aa6aa9"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org136743a" class="outline-3">
|
||||
<h3 id="org136743a"><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-org2742c96" class="outline-3">
|
||||
<h3 id="org2742c96"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orga4657b1" class="outline-3">
|
||||
<h3 id="orga4657b1"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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>
|
||||
@ -311,52 +311,52 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgeba9ef2">1. Local functions</a>
|
||||
<li><a href="#orge7ca07d">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6bd6ffa">1.1. Open file</a></li>
|
||||
<li><a href="#org752b371">1.2. Electron</a></li>
|
||||
<li><a href="#org795c0a2">1.3. Nucleus</a>
|
||||
<li><a href="#org57c8879">1.1. Open file</a></li>
|
||||
<li><a href="#org574b790">1.2. Electron</a></li>
|
||||
<li><a href="#org29d756d">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org0fdee44">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgefcc5e7">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgcc46bee">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org75c9f09">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org645678d">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org24a9f40">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfc3389e">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org1007ee4">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org17b1a91">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9f4dca5">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org4063b56">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgdb02180">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org11d9b81">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orgf414da3">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgaf658e8">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8da7203">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org65fdcc5">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orge731ffd">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org7dac814">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org193df56">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org7a1605d">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc28840f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org60b200f">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgff2101e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf126ea0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org839afe3">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org7f8393b">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org484ea7a">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org8f8b802">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgcc894e3">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org9bbb685">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org387fafc">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgfd3ad6e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org781d624">1.4.13. Normalization of the primitivies</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b9bf01">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org1ee5d8a">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org26252b5">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org086f426">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgaa898fb">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgf731e8f">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb850f37">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgc391708">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75d3776">2. Read everything</a></li>
|
||||
<li><a href="#orgef4ddb2">3. Test</a>
|
||||
<li><a href="#orga52340d">2. Read everything</a></li>
|
||||
<li><a href="#orgc43d2f7">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgd951218">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org4a22ac6">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7736679">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga8f254f">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org795c644">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org83a8276">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf968cd1">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge3e2856">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -365,8 +365,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeba9ef2" class="outline-2">
|
||||
<h2 id="orgeba9ef2"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orge7ca07d" class="outline-2">
|
||||
<h2 id="orge7ca07d"><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
|
||||
@ -389,8 +389,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bd6ffa" class="outline-3">
|
||||
<h3 id="org6bd6ffa"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org57c8879" class="outline-3">
|
||||
<h3 id="org57c8879"><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
|
||||
@ -422,8 +422,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org752b371" class="outline-3">
|
||||
<h3 id="org752b371"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org574b790" class="outline-3">
|
||||
<h3 id="org574b790"><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.
|
||||
@ -474,8 +474,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org795c0a2" class="outline-3">
|
||||
<h3 id="org795c0a2"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org29d756d" class="outline-3">
|
||||
<h3 id="org29d756d"><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.
|
||||
@ -495,8 +495,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0fdee44" class="outline-4">
|
||||
<h4 id="org0fdee44"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org75c9f09" class="outline-4">
|
||||
<h4 id="org75c9f09"><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;
|
||||
@ -519,8 +519,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefcc5e7" class="outline-4">
|
||||
<h4 id="orgefcc5e7"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org645678d" class="outline-4">
|
||||
<h4 id="org645678d"><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">{
|
||||
@ -560,8 +560,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcc46bee" class="outline-4">
|
||||
<h4 id="orgcc46bee"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org24a9f40" class="outline-4">
|
||||
<h4 id="org24a9f40"><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
|
||||
@ -616,8 +616,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc3389e" class="outline-3">
|
||||
<h3 id="orgfc3389e"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org1007ee4" class="outline-3">
|
||||
<h3 id="org1007ee4"><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.
|
||||
@ -643,8 +643,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17b1a91" class="outline-4">
|
||||
<h4 id="org17b1a91"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-orgc28840f" class="outline-4">
|
||||
<h4 id="orgc28840f"><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
|
||||
@ -675,8 +675,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f4dca5" class="outline-4">
|
||||
<h4 id="org9f4dca5"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org60b200f" class="outline-4">
|
||||
<h4 id="org60b200f"><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;
|
||||
@ -700,8 +700,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4063b56" class="outline-4">
|
||||
<h4 id="org4063b56"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgff2101e" class="outline-4">
|
||||
<h4 id="orgff2101e"><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;
|
||||
@ -725,8 +725,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb02180" class="outline-4">
|
||||
<h4 id="orgdb02180"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-orgf126ea0" class="outline-4">
|
||||
<h4 id="orgf126ea0"><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;
|
||||
@ -750,8 +750,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11d9b81" class="outline-4">
|
||||
<h4 id="org11d9b81"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org839afe3" class="outline-4">
|
||||
<h4 id="org839afe3"><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">{
|
||||
@ -790,8 +790,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf414da3" class="outline-4">
|
||||
<h4 id="orgf414da3"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org7f8393b" class="outline-4">
|
||||
<h4 id="org7f8393b"><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">{
|
||||
@ -830,8 +830,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf658e8" class="outline-4">
|
||||
<h4 id="orgaf658e8"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org484ea7a" class="outline-4">
|
||||
<h4 id="org484ea7a"><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">{
|
||||
@ -870,8 +870,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8da7203" class="outline-4">
|
||||
<h4 id="org8da7203"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-org8f8b802" class="outline-4">
|
||||
<h4 id="org8f8b802"><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">{
|
||||
@ -910,8 +910,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65fdcc5" class="outline-4">
|
||||
<h4 id="org65fdcc5"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgcc894e3" class="outline-4">
|
||||
<h4 id="orgcc894e3"><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">{
|
||||
@ -950,8 +950,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge731ffd" class="outline-4">
|
||||
<h4 id="orge731ffd"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-org9bbb685" class="outline-4">
|
||||
<h4 id="org9bbb685"><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">{
|
||||
@ -990,8 +990,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dac814" class="outline-4">
|
||||
<h4 id="org7dac814"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org387fafc" class="outline-4">
|
||||
<h4 id="org387fafc"><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">{
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org193df56" class="outline-4">
|
||||
<h4 id="org193df56"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgfd3ad6e" class="outline-4">
|
||||
<h4 id="orgfd3ad6e"><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">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a1605d" class="outline-4">
|
||||
<h4 id="org7a1605d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org781d624" class="outline-4">
|
||||
<h4 id="org781d624"><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">{
|
||||
@ -1120,8 +1120,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b9bf01" class="outline-3">
|
||||
<h3 id="org7b9bf01"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org1ee5d8a" class="outline-3">
|
||||
<h3 id="org1ee5d8a"><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.
|
||||
@ -1147,8 +1147,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org26252b5" class="outline-4">
|
||||
<h4 id="org26252b5"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgaa898fb" class="outline-4">
|
||||
<h4 id="orgaa898fb"><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;
|
||||
@ -1171,8 +1171,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org086f426" class="outline-4">
|
||||
<h4 id="org086f426"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgf731e8f" class="outline-4">
|
||||
<h4 id="orgf731e8f"><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">{
|
||||
@ -1221,12 +1221,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb850f37" class="outline-3">
|
||||
<h3 id="orgb850f37"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgc391708" class="outline-3">
|
||||
<h3 id="orgc391708"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org75d3776" class="outline-2">
|
||||
<h2 id="org75d3776"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orga52340d" class="outline-2">
|
||||
<h2 id="orga52340d"><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>);
|
||||
@ -1307,8 +1307,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef4ddb2" class="outline-2">
|
||||
<h2 id="orgef4ddb2"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgc43d2f7" class="outline-2">
|
||||
<h2 id="orgc43d2f7"><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
|
||||
@ -1339,8 +1339,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd951218" class="outline-4">
|
||||
<h4 id="orgd951218"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org795c644" class="outline-4">
|
||||
<h4 id="org795c644"><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>);
|
||||
@ -1358,8 +1358,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a22ac6" class="outline-4">
|
||||
<h4 id="org4a22ac6"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org83a8276" class="outline-4">
|
||||
<h4 id="org83a8276"><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>);
|
||||
@ -1399,8 +1399,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7736679" class="outline-4">
|
||||
<h4 id="org7736679"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgf968cd1" class="outline-4">
|
||||
<h4 id="orgf968cd1"><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>);
|
||||
@ -1508,8 +1508,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8f254f" class="outline-4">
|
||||
<h4 id="orga8f254f"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orge3e2856" class="outline-4">
|
||||
<h4 id="orge3e2856"><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>);
|
||||
@ -1537,7 +1537,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org7d0db20">1. Matrix operations</a>
|
||||
<li><a href="#org973fac1">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgae32aa9">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgf52cece">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdac3be1">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf24fe61">1.1.2. C header</a></li>
|
||||
<li><a href="#org344f096">1.1.3. Source</a></li>
|
||||
<li><a href="#org05b0824">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orga724bfb">1.1.2. C header</a></li>
|
||||
<li><a href="#org9cae9d3">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-org7d0db20" class="outline-2">
|
||||
<h2 id="org7d0db20"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org973fac1" class="outline-2">
|
||||
<h2 id="org973fac1"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgae32aa9" class="outline-3">
|
||||
<h3 id="orgae32aa9"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgf52cece" class="outline-3">
|
||||
<h3 id="orgf52cece"><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="org279f8e9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98be576" 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-orgdac3be1" class="outline-4">
|
||||
<h4 id="orgdac3be1"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org05b0824" class="outline-4">
|
||||
<h4 id="org05b0824"><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-orgf24fe61" class="outline-4">
|
||||
<h4 id="orgf24fe61"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga724bfb" class="outline-4">
|
||||
<h4 id="orga724bfb"><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-org344f096" class="outline-4">
|
||||
<h4 id="org344f096"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9cae9d3" class="outline-4">
|
||||
<h4 id="org9cae9d3"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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>
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<!-- 2021-11-09 Tue 18:01 -->
|
||||
<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="#org426455f">1. Verificarlo probes</a>
|
||||
<li><a href="#org602ea38">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org9bf85ce">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1342e9a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org44cd3d0">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orge5ac290">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org780f1bc">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org04681b4">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgf130938">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org81f3e05">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgbbb3d90">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb7ba32e">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="#org18df7bd">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orgc9e1399">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org426455f" class="outline-2">
|
||||
<h2 id="org426455f"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org602ea38" class="outline-2">
|
||||
<h2 id="org602ea38"><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-org9bf85ce" class="outline-3">
|
||||
<h3 id="org9bf85ce"><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-org04681b4" class="outline-3">
|
||||
<h3 id="org04681b4"><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-org1342e9a" class="outline-3">
|
||||
<h3 id="org1342e9a"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgf130938" class="outline-3">
|
||||
<h3 id="orgf130938"><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-org44cd3d0" class="outline-3">
|
||||
<h3 id="org44cd3d0"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org81f3e05" class="outline-3">
|
||||
<h3 id="org81f3e05"><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-orge5ac290" class="outline-3">
|
||||
<h3 id="orge5ac290"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgbbb3d90" class="outline-3">
|
||||
<h3 id="orgbbb3d90"><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-org780f1bc" class="outline-3">
|
||||
<h3 id="org780f1bc"><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-orgb7ba32e" class="outline-3">
|
||||
<h3 id="orgb7ba32e"><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-org18df7bd" class="outline-2">
|
||||
<h2 id="org18df7bd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orgc9e1399" class="outline-2">
|
||||
<h2 id="orgc9e1399"><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: 2021-11-01 Mon 09:51</p>
|
||||
<p class="date">Created: 2021-11-09 Tue 18:01</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