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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 08:57 -->
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<!-- 2021-11-01 Mon 09:50 -->
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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 08:57</p>
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<p class="date">Created: 2021-11-01 Mon 09:50</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 08:57 -->
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<!-- 2021-11-01 Mon 09:51 -->
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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="#orgec35635">1. Using QMCkl</a></li>
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<li><a href="#org1d5dfa3">2. Developing in QMCkl</a>
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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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<ul>
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<li><a href="#orga95cf82">2.1. Literate programming</a></li>
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<li><a href="#orgbeecd56">2.2. Source code editing</a></li>
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<li><a href="#orgfbdd399">2.3. Choice of the programming language</a></li>
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<li><a href="#orgf9f80d2">2.4. Coding rules</a></li>
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<li><a href="#org4b3348f">2.5. Design of the library</a></li>
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<li><a href="#org96acd98">2.6. Naming conventions</a></li>
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<li><a href="#org40dc654">2.7. Application programming interface</a></li>
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<li><a href="#org318cdea">2.8. Global state</a></li>
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<li><a href="#orgcf92aa1">2.9. Headers</a></li>
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<li><a href="#orgc46de27">2.10. Low-level functions</a></li>
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<li><a href="#org62bbb29">2.11. High-level functions</a></li>
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<li><a href="#orge673fcb">2.12. Numerical precision</a></li>
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<li><a href="#orgd41067c">2.13. Algorithms</a></li>
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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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</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-orgec35635" class="outline-2">
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<h2 id="orgec35635"><span class="section-number-2">1</span> Using QMCkl</h2>
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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 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-org1d5dfa3" class="outline-2">
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<h2 id="org1d5dfa3"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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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 class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-orga95cf82" class="outline-3">
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<h3 id="orga95cf82"><span class="section-number-3">2.1</span> Literate programming</h3>
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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 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-orgbeecd56" class="outline-3">
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<h3 id="orgbeecd56"><span class="section-number-3">2.2</span> Source code editing</h3>
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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 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-orgfbdd399" class="outline-3">
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<h3 id="orgfbdd399"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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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 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-orgf9f80d2" class="outline-3">
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<h3 id="orgf9f80d2"><span class="section-number-3">2.4</span> Coding rules</h3>
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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 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-org4b3348f" class="outline-3">
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<h3 id="org4b3348f"><span class="section-number-3">2.5</span> Design of the library</h3>
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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 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-org96acd98" class="outline-3">
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<h3 id="org96acd98"><span class="section-number-3">2.6</span> Naming conventions</h3>
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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 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-org40dc654" class="outline-3">
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<h3 id="org40dc654"><span class="section-number-3">2.7</span> Application programming interface</h3>
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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 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-org318cdea" class="outline-3">
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<h3 id="org318cdea"><span class="section-number-3">2.8</span> Global state</h3>
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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 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="orge671cfd">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org16b3f05">=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-orgcf92aa1" class="outline-3">
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<h3 id="orgcf92aa1"><span class="section-number-3">2.9</span> Headers</h3>
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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 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-orgc46de27" class="outline-3">
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<h3 id="orgc46de27"><span class="section-number-3">2.10</span> Low-level functions</h3>
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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 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="#orge671cfd"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org16b3f05"><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-org62bbb29" class="outline-3">
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<h3 id="org62bbb29"><span class="section-number-3">2.11</span> High-level functions</h3>
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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 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="#orge671cfd"><code>context</code></a> variable.
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the <a href="#org16b3f05"><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-orge673fcb" class="outline-3">
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<h3 id="orge673fcb"><span class="section-number-3">2.12</span> Numerical precision</h3>
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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 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
|
||||
will be used to define the values of the different thresholds that
|
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might be used to avoid computing unnecessary noise. High-level
|
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functions will use the precision specified in the <a href="#orge671cfd"><code>context</code></a>
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functions will use the precision specified in the <a href="#org16b3f05"><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-orgd41067c" class="outline-3">
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<h3 id="orgd41067c"><span class="section-number-3">2.13</span> Algorithms</h3>
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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 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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
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</body>
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260
qmckl_ao.html
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">
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<head>
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<!-- 2021-11-01 Mon 08:57 -->
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<!-- 2021-11-01 Mon 09:51 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Atomic Orbitals</title>
|
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@ -333,71 +333,71 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
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<div id="text-table-of-contents">
|
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<ul>
|
||||
<li><a href="#orgaca464c">1. Context</a>
|
||||
<li><a href="#org896a5ee">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgacc770c">1.1. Data structure</a></li>
|
||||
<li><a href="#org79cfede">1.2. Access functions</a></li>
|
||||
<li><a href="#org3453025">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb4cd2fc">1.4. Fortran interfaces</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7c4c1fb">2. Radial part</a>
|
||||
<li><a href="#org78ef4e1">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgf313996">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org98452d7">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org716055c">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#orge0aa7cf">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org71b66d7">2.5. Computation of primitives</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#orgfe8e95c">2.5.1. Get</a></li>
|
||||
<li><a href="#orgad38055">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgb73a5bf">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgade6c48">2.5.4. Test</a></li>
|
||||
<li><a href="#orga83fa8a">2.5.5. Ideas for improvement</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org377752e">2.6. Computation of shells</a>
|
||||
<li><a href="#orgfa69970">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#orgf7a61b6">2.6.1. Get</a></li>
|
||||
<li><a href="#org31cbdb9">2.6.2. Provide</a></li>
|
||||
<li><a href="#orge347cd4">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgc3cf94c">2.6.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf4fd0ce">3. Polynomial part</a>
|
||||
<li><a href="#org3e35df9">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgad54a43">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org5e51dda">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga71fb76">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orga91d85c">3.1.2. C Header</a></li>
|
||||
<li><a href="#org6460630">3.1.3. Source</a></li>
|
||||
<li><a href="#org2e89ec1">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgd9be33a">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org1a64a7d">3.1.6. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgedf2b14">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org21a42c8">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orgbb95bad">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org116bd4c">3.2.2. C Header</a></li>
|
||||
<li><a href="#org50dc8c8">3.2.3. Source</a></li>
|
||||
<li><a href="#orgf37420f">3.2.4. C interface</a></li>
|
||||
<li><a href="#org8f6fd21">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orge4ba424">3.2.6. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge481dca">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org96a6440">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgcfeb583">4.0.1. Get</a></li>
|
||||
<li><a href="#org35749ae">4.0.2. Provide</a></li>
|
||||
<li><a href="#org8a4ed30">4.0.3. Compute</a></li>
|
||||
<li><a href="#org0521ba7">4.0.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -406,8 +406,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaca464c" class="outline-2">
|
||||
<h2 id="orgaca464c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org896a5ee" class="outline-2">
|
||||
<h2 id="org896a5ee"><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-orgacc770c" class="outline-3">
|
||||
<h3 id="orgacc770c"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgfd3a071" class="outline-3">
|
||||
<h3 id="orgfd3a071"><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-org79cfede" class="outline-3">
|
||||
<h3 id="org79cfede"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbaddf20" class="outline-3">
|
||||
<h3 id="orgbaddf20"><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-org3453025" class="outline-3">
|
||||
<h3 id="org3453025"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc7f9598" class="outline-3">
|
||||
<h3 id="orgc7f9598"><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-orgb4cd2fc" class="outline-3">
|
||||
<h3 id="orgb4cd2fc"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org6650e3a" class="outline-3">
|
||||
<h3 id="org6650e3a"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c4c1fb" class="outline-2">
|
||||
<h2 id="org7c4c1fb"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org78ef4e1" class="outline-2">
|
||||
<h2 id="org78ef4e1"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf313996" class="outline-3">
|
||||
<h3 id="orgf313996"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<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>
|
||||
<div id="outline-container-org98452d7" class="outline-3">
|
||||
<h3 id="org98452d7"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<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 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-org716055c" class="outline-3">
|
||||
<h3 id="org716055c"><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-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>
|
||||
<div id="outline-container-orge0aa7cf" class="outline-3">
|
||||
<h3 id="orge0aa7cf"><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-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>
|
||||
<div id="outline-container-org71b66d7" class="outline-3">
|
||||
<h3 id="org71b66d7"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org3784d7f" class="outline-3">
|
||||
<h3 id="org3784d7f"><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-orgfe8e95c" class="outline-4">
|
||||
<h4 id="orgfe8e95c"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgb04254b" class="outline-4">
|
||||
<h4 id="orgb04254b"><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-orgad38055" class="outline-4">
|
||||
<h4 id="orgad38055"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-org507e67b" class="outline-4">
|
||||
<h4 id="org507e67b"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb73a5bf" class="outline-4">
|
||||
<h4 id="orgb73a5bf"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-orgcfbae00" class="outline-4">
|
||||
<h4 id="orgcfbae00"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org2ed23a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00f9e5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgade6c48" class="outline-4">
|
||||
<h4 id="orgade6c48"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-org8bbc4dc" class="outline-4">
|
||||
<h4 id="org8bbc4dc"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga83fa8a" class="outline-4">
|
||||
<h4 id="orga83fa8a"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<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 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-org377752e" class="outline-3">
|
||||
<h3 id="org377752e"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-orgfa69970" class="outline-3">
|
||||
<h3 id="orgfa69970"><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-orgf7a61b6" class="outline-4">
|
||||
<h4 id="orgf7a61b6"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgcdb0b2a" class="outline-4">
|
||||
<h4 id="orgcdb0b2a"><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-org31cbdb9" class="outline-4">
|
||||
<h4 id="org31cbdb9"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-org7a380e2" class="outline-4">
|
||||
<h4 id="org7a380e2"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge347cd4" class="outline-4">
|
||||
<h4 id="orge347cd4"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-org0351908" class="outline-4">
|
||||
<h4 id="org0351908"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="org40a2af6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c20952" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc3cf94c" class="outline-4">
|
||||
<h4 id="orgc3cf94c"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-orgdddb737" class="outline-4">
|
||||
<h4 id="orgdddb737"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4fd0ce" class="outline-2">
|
||||
<h2 id="orgf4fd0ce"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org3e35df9" class="outline-2">
|
||||
<h2 id="org3e35df9"><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-orgad54a43" class="outline-3">
|
||||
<h3 id="orgad54a43"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<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 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="org6a845e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9787149" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga71fb76" class="outline-4">
|
||||
<h4 id="orga71fb76"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc1381ee" class="outline-4">
|
||||
<h4 id="orgc1381ee"><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-orga91d85c" class="outline-4">
|
||||
<h4 id="orga91d85c"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org1f1c875" class="outline-4">
|
||||
<h4 id="org1f1c875"><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-org6460630" class="outline-4">
|
||||
<h4 id="org6460630"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgc8bfdc7" class="outline-4">
|
||||
<h4 id="orgc8bfdc7"><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-org2e89ec1" class="outline-4">
|
||||
<h4 id="org2e89ec1"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org90862b0" class="outline-4">
|
||||
<h4 id="org90862b0"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgd9be33a" class="outline-4">
|
||||
<h4 id="orgd9be33a"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org2794b67" class="outline-4">
|
||||
<h4 id="org2794b67"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a64a7d" class="outline-4">
|
||||
<h4 id="org1a64a7d"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgadde680" class="outline-4">
|
||||
<h4 id="orgadde680"><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-orgedf2b14" class="outline-3">
|
||||
<h3 id="orgedf2b14"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<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 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="org278613d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d6d53b" 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-orgbb95bad" class="outline-4">
|
||||
<h4 id="orgbb95bad"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org52f239f" class="outline-4">
|
||||
<h4 id="org52f239f"><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-org116bd4c" class="outline-4">
|
||||
<h4 id="org116bd4c"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org8db6d05" class="outline-4">
|
||||
<h4 id="org8db6d05"><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-org50dc8c8" class="outline-4">
|
||||
<h4 id="org50dc8c8"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-orgaf5719a" class="outline-4">
|
||||
<h4 id="orgaf5719a"><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-orgf37420f" class="outline-4">
|
||||
<h4 id="orgf37420f"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org770b7b4" class="outline-4">
|
||||
<h4 id="org770b7b4"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f6fd21" class="outline-4">
|
||||
<h4 id="org8f6fd21"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org85182f1" class="outline-4">
|
||||
<h4 id="org85182f1"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4ba424" class="outline-4">
|
||||
<h4 id="orge4ba424"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org7f97a0d" class="outline-4">
|
||||
<h4 id="org7f97a0d"><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-orge481dca" class="outline-2">
|
||||
<h2 id="orge481dca"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<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 class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgcfeb583" class="outline-4">
|
||||
<h4 id="orgcfeb583"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf58c52" class="outline-4">
|
||||
<h4 id="orgdf58c52"><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-org35749ae" class="outline-4">
|
||||
<h4 id="org35749ae"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-org3102759" class="outline-4">
|
||||
<h4 id="org3102759"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8a4ed30" class="outline-4">
|
||||
<h4 id="org8a4ed30"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-org00abec4" class="outline-4">
|
||||
<h4 id="org00abec4"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="orgd9683e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00cce6e" 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-org0521ba7" class="outline-4">
|
||||
<h4 id="org0521ba7"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-orgfba7c05" class="outline-4">
|
||||
<h4 id="orgfba7c05"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#org66418d6">1. Matrix operations</a>
|
||||
<li><a href="#org87e9fdc">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org3981e2a">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#org8b8af3c">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1ab493a">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orga78fb0a">1.1.2. C header</a></li>
|
||||
<li><a href="#org47a05e2">1.1.3. Source</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,12 +348,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66418d6" class="outline-2">
|
||||
<h2 id="org66418d6"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org87e9fdc" class="outline-2">
|
||||
<h2 id="org87e9fdc"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org3981e2a" class="outline-3">
|
||||
<h3 id="org3981e2a"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<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 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="org666cc63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org61285cd" 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-org1ab493a" class="outline-4">
|
||||
<h4 id="org1ab493a"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org16472b1" class="outline-4">
|
||||
<h4 id="org16472b1"><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-orga78fb0a" class="outline-4">
|
||||
<h4 id="orga78fb0a"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf237b11" class="outline-4">
|
||||
<h4 id="orgf237b11"><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-org47a05e2" class="outline-4">
|
||||
<h4 id="org47a05e2"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4a11560" class="outline-4">
|
||||
<h4 id="org4a11560"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#orgc98266a">1. Context handling</a>
|
||||
<li><a href="#org6b9aa94">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org7419274">1.1. Data structure</a></li>
|
||||
<li><a href="#org04f2ea2">1.2. Creation</a></li>
|
||||
<li><a href="#org4566d99">1.3. Locking</a></li>
|
||||
<li><a href="#orga7f0e35">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org152aa67">1.5. Destroy</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc98266a" class="outline-2">
|
||||
<h2 id="orgc98266a"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org6b9aa94" class="outline-2">
|
||||
<h2 id="org6b9aa94"><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="orgc4828b5"><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="org0957d83"><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-org7419274" class="outline-3">
|
||||
<h3 id="org7419274"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgaaaf729" class="outline-3">
|
||||
<h3 id="orgaaaf729"><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="#org04f2ea2">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org152aa67">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orga7f0e35">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<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>
|
||||
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-org04f2ea2" class="outline-3">
|
||||
<h3 id="org04f2ea2"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org6c580e3" class="outline-3">
|
||||
<h3 id="org6c580e3"><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-org4566d99" class="outline-3">
|
||||
<h3 id="org4566d99"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgae66b2a" class="outline-3">
|
||||
<h3 id="orgae66b2a"><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-orga7f0e35" class="outline-3">
|
||||
<h3 id="orga7f0e35"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<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 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-org152aa67" class="outline-3">
|
||||
<h3 id="org152aa67"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org529f8fb" class="outline-3">
|
||||
<h3 id="org529f8fb"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#orgad1c99b">1. Squared distance</a>
|
||||
<li><a href="#org9103a9b">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org47132c1">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org8c13c9e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org10312ae">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdcc3630">1.1.2. C header</a></li>
|
||||
<li><a href="#orgd3649e9">1.1.3. Source</a></li>
|
||||
<li><a href="#org789a856">1.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98d2c58">2. Distance</a>
|
||||
<li><a href="#org0485044">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc0bafe">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org1fb8d77">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb122373">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge516e83">2.1.2. C header</a></li>
|
||||
<li><a href="#orgac06eeb">2.1.3. Source</a></li>
|
||||
<li><a href="#org10bdffc">2.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge543b17">3. Rescaled Distance</a>
|
||||
<li><a href="#org8aa7edc">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org67229fb">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org8d24d2e">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf9d22d4">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc89c4f7">3.1.2. C header</a></li>
|
||||
<li><a href="#org7c29436">3.1.3. Source</a></li>
|
||||
<li><a href="#orge5b0c6e">3.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdeda91b">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org26a2476">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf6da7b4">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#org4d79588">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbf47f16">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org505a2dc">4.1.2. C header</a></li>
|
||||
<li><a href="#orgc48ac12">4.1.3. Source</a></li>
|
||||
<li><a href="#orgafffa6b">4.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -385,12 +385,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad1c99b" class="outline-2">
|
||||
<h2 id="orgad1c99b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org9103a9b" class="outline-2">
|
||||
<h2 id="org9103a9b"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org47132c1" class="outline-3">
|
||||
<h3 id="org47132c1"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<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 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="orga8e4b1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2d4d5ef" 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-org10312ae" class="outline-4">
|
||||
<h4 id="org10312ae"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org62e9df9" class="outline-4">
|
||||
<h4 id="org62e9df9"><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-orgdcc3630" class="outline-4">
|
||||
<h4 id="orgdcc3630"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgeac037b" class="outline-4">
|
||||
<h4 id="orgeac037b"><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-orgd3649e9" class="outline-4">
|
||||
<h4 id="orgd3649e9"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0aa4166" class="outline-4">
|
||||
<h4 id="org0aa4166"><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-org789a856" class="outline-4">
|
||||
<h4 id="org789a856"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org023dfb8" class="outline-4">
|
||||
<h4 id="org023dfb8"><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-org98d2c58" class="outline-2">
|
||||
<h2 id="org98d2c58"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org0485044" class="outline-2">
|
||||
<h2 id="org0485044"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdc0bafe" class="outline-3">
|
||||
<h3 id="orgdc0bafe"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<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 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="org71ba026" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org94442c2" 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-orgb122373" class="outline-4">
|
||||
<h4 id="orgb122373"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5f57e0e" class="outline-4">
|
||||
<h4 id="org5f57e0e"><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-orge516e83" class="outline-4">
|
||||
<h4 id="orge516e83"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga559d5e" class="outline-4">
|
||||
<h4 id="orga559d5e"><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-orgac06eeb" class="outline-4">
|
||||
<h4 id="orgac06eeb"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgc43073c" class="outline-4">
|
||||
<h4 id="orgc43073c"><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-org10bdffc" class="outline-4">
|
||||
<h4 id="org10bdffc"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga1a79e3" class="outline-4">
|
||||
<h4 id="orga1a79e3"><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-orge543b17" class="outline-2">
|
||||
<h2 id="orge543b17"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org8aa7edc" class="outline-2">
|
||||
<h2 id="org8aa7edc"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org67229fb" class="outline-3">
|
||||
<h3 id="org67229fb"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<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 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="orga7573c0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35cd72c" 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-orgf9d22d4" class="outline-4">
|
||||
<h4 id="orgf9d22d4"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1ecf172" class="outline-4">
|
||||
<h4 id="org1ecf172"><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-orgc89c4f7" class="outline-4">
|
||||
<h4 id="orgc89c4f7"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd6a24ec" class="outline-4">
|
||||
<h4 id="orgd6a24ec"><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-org7c29436" class="outline-4">
|
||||
<h4 id="org7c29436"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4331e0b" class="outline-4">
|
||||
<h4 id="org4331e0b"><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-orge5b0c6e" class="outline-4">
|
||||
<h4 id="orge5b0c6e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orga498e35" class="outline-4">
|
||||
<h4 id="orga498e35"><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-orgdeda91b" class="outline-2">
|
||||
<h2 id="orgdeda91b"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org26a2476" class="outline-2">
|
||||
<h2 id="org26a2476"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgf6da7b4" class="outline-3">
|
||||
<h3 id="orgf6da7b4"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<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 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="org8f97095" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d81fcd" 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-orgbf47f16" class="outline-4">
|
||||
<h4 id="orgbf47f16"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8f4f630" class="outline-4">
|
||||
<h4 id="org8f4f630"><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-org505a2dc" class="outline-4">
|
||||
<h4 id="org505a2dc"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org72a22d8" class="outline-4">
|
||||
<h4 id="org72a22d8"><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-orgc48ac12" class="outline-4">
|
||||
<h4 id="orgc48ac12"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb2d77c1" class="outline-4">
|
||||
<h4 id="orgb2d77c1"><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-orgafffa6b" class="outline-4">
|
||||
<h4 id="orgafffa6b"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf2f1b2c" class="outline-4">
|
||||
<h4 id="orgf2f1b2c"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#org0d59936">1. Context</a>
|
||||
<li><a href="#org1689528">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1bbd097">1.1. Data structure</a></li>
|
||||
<li><a href="#orgde726ff">1.2. Access functions</a>
|
||||
<li><a href="#org33e315c">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc37a77e">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgd76f869">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org29f2939">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgf760641">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgc2432a4">1.2.4. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf32e22">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc300180">1.4. Test</a></li>
|
||||
<li><a href="#orge4bb79d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc6f316e">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org696ce99">2. Computation</a>
|
||||
<li><a href="#org49aafb0">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org59e423f">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org6110a6a">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org656680f">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf215989">2.1.2. Compute</a></li>
|
||||
<li><a href="#org538a6d6">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org87129dd">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org58ef95e">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orge74a588">2.2.1. Get</a></li>
|
||||
<li><a href="#org5c6a5c6">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb4efbf4">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76a46be">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org85c5300">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org94dfb79">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf2d6d58">2.3.2. Compute</a></li>
|
||||
<li><a href="#org98d7ef2">2.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgac25171">2.4. Electron-nucleus distances</a>
|
||||
<li><a href="#orgd25aec3">2.4. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc086718">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf537b74">2.4.2. Compute</a></li>
|
||||
<li><a href="#org145c8b8">2.4.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93ef548">2.5. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org7aef9b1">2.5. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orged86824">2.5.1. Get</a></li>
|
||||
<li><a href="#org9ce5d75">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgb253fa4">2.5.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7218f64">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org4874e01">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org169739c">2.6.1. Get</a></li>
|
||||
<li><a href="#orge11a005">2.6.2. Compute</a></li>
|
||||
<li><a href="#org9302fd6">2.6.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -398,8 +398,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d59936" class="outline-2">
|
||||
<h2 id="org0d59936"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1689528" class="outline-2">
|
||||
<h2 id="org1689528"><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-org1bbd097" class="outline-3">
|
||||
<h3 id="org1bbd097"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org33e315c" class="outline-3">
|
||||
<h3 id="org33e315c"><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-orgde726ff" class="outline-3">
|
||||
<h3 id="orgde726ff"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgc37a77e" class="outline-3">
|
||||
<h3 id="orgc37a77e"><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-orgd76f869" class="outline-4">
|
||||
<h4 id="orgd76f869"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<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>
|
||||
|
||||
<div id="outline-container-org29f2939" class="outline-4">
|
||||
<h4 id="org29f2939"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<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 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-orgf760641" class="outline-4">
|
||||
<h4 id="orgf760641"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<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>
|
||||
|
||||
<div id="outline-container-orgc2432a4" class="outline-4">
|
||||
<h4 id="orgc2432a4"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org637a0e7" class="outline-4">
|
||||
<h4 id="org637a0e7"><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-orgbf32e22" class="outline-3">
|
||||
<h3 id="orgbf32e22"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orge4bb79d" class="outline-3">
|
||||
<h3 id="orge4bb79d"><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-orgc300180" class="outline-3">
|
||||
<h3 id="orgc300180"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgc6f316e" class="outline-3">
|
||||
<h3 id="orgc6f316e"><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-org696ce99" class="outline-2">
|
||||
<h2 id="org696ce99"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org49aafb0" class="outline-2">
|
||||
<h2 id="org49aafb0"><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-org59e423f" class="outline-3">
|
||||
<h3 id="org59e423f"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org6110a6a" class="outline-3">
|
||||
<h3 id="org6110a6a"><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-org656680f" class="outline-4">
|
||||
<h4 id="org656680f"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6608654" class="outline-4">
|
||||
<h4 id="org6608654"><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-orgf215989" class="outline-4">
|
||||
<h4 id="orgf215989"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc9415a3" class="outline-4">
|
||||
<h4 id="orgc9415a3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgdfd33ca" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf51d258" 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-org538a6d6" class="outline-4">
|
||||
<h4 id="org538a6d6"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgdfe8405" class="outline-4">
|
||||
<h4 id="orgdfe8405"><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-org87129dd" class="outline-3">
|
||||
<h3 id="org87129dd"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<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 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-orge74a588" class="outline-4">
|
||||
<h4 id="orge74a588"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org9d825ed" class="outline-4">
|
||||
<h4 id="org9d825ed"><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-org5c6a5c6" class="outline-4">
|
||||
<h4 id="org5c6a5c6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfde0118" class="outline-4">
|
||||
<h4 id="orgfde0118"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga15ce77" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc1affc6" 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-orgb4efbf4" class="outline-4">
|
||||
<h4 id="orgb4efbf4"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf7cc4ec" class="outline-4">
|
||||
<h4 id="orgf7cc4ec"><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-org76a46be" class="outline-3">
|
||||
<h3 id="org76a46be"><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-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 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-org94dfb79" class="outline-4">
|
||||
<h4 id="org94dfb79"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org9878bf6" class="outline-4">
|
||||
<h4 id="org9878bf6"><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-orgf2d6d58" class="outline-4">
|
||||
<h4 id="orgf2d6d58"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcb70811" class="outline-4">
|
||||
<h4 id="orgcb70811"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org75d38e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga26a5f3" 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-org98d7ef2" class="outline-4">
|
||||
<h4 id="org98d7ef2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org5de4031" class="outline-4">
|
||||
<h4 id="org5de4031"><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-orgac25171" class="outline-3">
|
||||
<h3 id="orgac25171"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgd25aec3" class="outline-3">
|
||||
<h3 id="orgd25aec3"><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-orgc086718" class="outline-4">
|
||||
<h4 id="orgc086718"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org55ca616" class="outline-4">
|
||||
<h4 id="org55ca616"><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-orgf537b74" class="outline-4">
|
||||
<h4 id="orgf537b74"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org913e2e3" class="outline-4">
|
||||
<h4 id="org913e2e3"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgf31ac88" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc008193" 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-org145c8b8" class="outline-4">
|
||||
<h4 id="org145c8b8"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org14d2ad1" class="outline-4">
|
||||
<h4 id="org14d2ad1"><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-org93ef548" class="outline-3">
|
||||
<h3 id="org93ef548"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<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 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-orged86824" class="outline-4">
|
||||
<h4 id="orged86824"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org4dafc93" class="outline-4">
|
||||
<h4 id="org4dafc93"><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-org9ce5d75" class="outline-4">
|
||||
<h4 id="org9ce5d75"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdaa9e51" class="outline-4">
|
||||
<h4 id="orgdaa9e51"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org64c303c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0c69c41" 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-orgb253fa4" class="outline-4">
|
||||
<h4 id="orgb253fa4"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org77e3f6f" class="outline-4">
|
||||
<h4 id="org77e3f6f"><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-org7218f64" class="outline-3">
|
||||
<h3 id="org7218f64"><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-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 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-org169739c" class="outline-4">
|
||||
<h4 id="org169739c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org34725c4" class="outline-4">
|
||||
<h4 id="org34725c4"><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-orge11a005" class="outline-4">
|
||||
<h4 id="orge11a005"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd87b63e" class="outline-4">
|
||||
<h4 id="orgd87b63e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org97d5ead" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0686dc6" 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-org9302fd6" class="outline-4">
|
||||
<h4 id="org9302fd6"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org77d7dfe" class="outline-4">
|
||||
<h4 id="org77d7dfe"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#orgdef6a1b">1. Decoding errors</a></li>
|
||||
<li><a href="#org56a14f7">2. Data structure in context</a></li>
|
||||
<li><a href="#org7cf39c5">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org274addb">4. Get the error</a></li>
|
||||
<li><a href="#orgc75c094">5. Failing</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdef6a1b" class="outline-2">
|
||||
<h2 id="orgdef6a1b"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-orge9c0ba1" class="outline-2">
|
||||
<h2 id="orge9c0ba1"><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-org56a14f7" class="outline-2">
|
||||
<h2 id="org56a14f7"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org8488f54" class="outline-2">
|
||||
<h2 id="org8488f54"><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-org7cf39c5" class="outline-2">
|
||||
<h2 id="org7cf39c5"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<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 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-org274addb" class="outline-2">
|
||||
<h2 id="org274addb"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org2c7573f" class="outline-2">
|
||||
<h2 id="org2c7573f"><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-orgc75c094" class="outline-2">
|
||||
<h2 id="orgc75c094"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org27dd30c" class="outline-2">
|
||||
<h2 id="org27dd30c"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#org9e889f3">1. Context</a>
|
||||
<li><a href="#org49bb82c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org31832fa">1.1. Data structure</a></li>
|
||||
<li><a href="#org249ddfe">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdf8923b">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga8fca70">1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b4d4d6">2. Computation</a>
|
||||
<li><a href="#org70004e4">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9695b3">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org5bbad9f">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4b2041e">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd9f6acd">2.1.2. Compute</a></li>
|
||||
<li><a href="#org78ba979">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3858cdc">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org632d3d8">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf9a296">2.2.1. Get</a></li>
|
||||
<li><a href="#org540889d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgdd5bd15">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org301c79b">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org5eb00cc">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org982a21a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgca611b0">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgabac9a2">2.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3717bb9">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgcec7154">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org19ef54c">2.4.1. Get</a></li>
|
||||
<li><a href="#orgcbf77ab">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgee3c8dd">2.4.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9240d45">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgfa0a49f">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgea8e78b">2.5.1. Get</a></li>
|
||||
<li><a href="#org6a850d2">2.5.2. Compute</a></li>
|
||||
<li><a href="#orga08d211">2.5.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24915a3">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orge349f5d">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgda90ccb">2.6.1. Get</a></li>
|
||||
<li><a href="#orgea7247a">2.6.2. Compute</a></li>
|
||||
<li><a href="#org664a3f5">2.6.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgacda3c5">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org9b3d1d9">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org65765db">2.7.1. Get</a></li>
|
||||
<li><a href="#org896a7df">2.7.2. Compute</a></li>
|
||||
<li><a href="#org313a5f3">2.7.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org003c4bb">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org76d0349">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgac7dbc6">2.8.1. Get</a></li>
|
||||
<li><a href="#org3a379b2">2.8.2. Compute</a></li>
|
||||
<li><a href="#org446f014">2.8.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2d73aca">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org5e05065">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org972627b">2.9.1. Get</a></li>
|
||||
<li><a href="#org2dd630b">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgc81fdc2">2.9.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd23856d">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org238652a">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgca32018">2.10.1. Get</a></li>
|
||||
<li><a href="#org6d59e16">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orga08b9d2">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org2d0ca67">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org860ab66">2.10.5. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org81fdde6">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org5e3a290">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org6250af7">2.11.1. Get</a></li>
|
||||
<li><a href="#orgad51b87">2.11.2. Compute</a></li>
|
||||
<li><a href="#org8330133">2.11.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org71f7dfd">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgf30383f">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org7a6f1c5">2.12.1. Get</a></li>
|
||||
<li><a href="#org0b6cd1d">2.12.2. Compute</a></li>
|
||||
<li><a href="#org30adf3c">2.12.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e889f3" class="outline-2">
|
||||
<h2 id="org9e889f3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org49bb82c" class="outline-2">
|
||||
<h2 id="org49bb82c"><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="orgac5a64f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org21e0259" 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="org7c817d3"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org82475f6"><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-org31832fa" class="outline-3">
|
||||
<h3 id="org31832fa"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org744edd3" class="outline-3">
|
||||
<h3 id="org744edd3"><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-org249ddfe" class="outline-3">
|
||||
<h3 id="org249ddfe"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org3a5dd84" class="outline-3">
|
||||
<h3 id="org3a5dd84"><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-orgdf8923b" class="outline-3">
|
||||
<h3 id="orgdf8923b"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7a7d9e1" class="outline-3">
|
||||
<h3 id="org7a7d9e1"><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-orga8fca70" class="outline-3">
|
||||
<h3 id="orga8fca70"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org07c2a89" class="outline-3">
|
||||
<h3 id="org07c2a89"><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-org1b4d4d6" class="outline-2">
|
||||
<h2 id="org1b4d4d6"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org70004e4" class="outline-2">
|
||||
<h2 id="org70004e4"><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-orgf9695b3" class="outline-3">
|
||||
<h3 id="orgf9695b3"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<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 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-org4b2041e" class="outline-4">
|
||||
<h4 id="org4b2041e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org39d4d11" class="outline-4">
|
||||
<h4 id="org39d4d11"><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-orgd9f6acd" class="outline-4">
|
||||
<h4 id="orgd9f6acd"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8639254" class="outline-4">
|
||||
<h4 id="org8639254"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgd49d7d4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org01efca7" 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-org78ba979" class="outline-4">
|
||||
<h4 id="org78ba979"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc67839c" class="outline-4">
|
||||
<h4 id="orgc67839c"><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-org3858cdc" class="outline-3">
|
||||
<h3 id="org3858cdc"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<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 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-orgbf9a296" class="outline-4">
|
||||
<h4 id="orgbf9a296"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org14cc2be" class="outline-4">
|
||||
<h4 id="org14cc2be"><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-org540889d" class="outline-4">
|
||||
<h4 id="org540889d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org840e546" class="outline-4">
|
||||
<h4 id="org840e546"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3e8f18c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga28d139" 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-orgdd5bd15" class="outline-4">
|
||||
<h4 id="orgdd5bd15"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org7e60e9a" class="outline-4">
|
||||
<h4 id="org7e60e9a"><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-org301c79b" class="outline-3">
|
||||
<h3 id="org301c79b"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<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 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-org982a21a" class="outline-4">
|
||||
<h4 id="org982a21a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org38da509" class="outline-4">
|
||||
<h4 id="org38da509"><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-orgca611b0" class="outline-4">
|
||||
<h4 id="orgca611b0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org188e88a" class="outline-4">
|
||||
<h4 id="org188e88a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org6860536" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7f20244" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgabac9a2" class="outline-4">
|
||||
<h4 id="orgabac9a2"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org28d9b95" class="outline-4">
|
||||
<h4 id="org28d9b95"><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-org3717bb9" class="outline-3">
|
||||
<h3 id="org3717bb9"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<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 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-org19ef54c" class="outline-4">
|
||||
<h4 id="org19ef54c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd326ee3" class="outline-4">
|
||||
<h4 id="orgd326ee3"><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-orgcbf77ab" class="outline-4">
|
||||
<h4 id="orgcbf77ab"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgca7ce55" class="outline-4">
|
||||
<h4 id="orgca7ce55"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1512e65" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80a8f57" 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-orgee3c8dd" class="outline-4">
|
||||
<h4 id="orgee3c8dd"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgbf337b0" class="outline-4">
|
||||
<h4 id="orgbf337b0"><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-org9240d45" class="outline-3">
|
||||
<h3 id="org9240d45"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<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 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-orgea8e78b" class="outline-4">
|
||||
<h4 id="orgea8e78b"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org05c716f" class="outline-4">
|
||||
<h4 id="org05c716f"><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-org6a850d2" class="outline-4">
|
||||
<h4 id="org6a850d2"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org3c12a56" class="outline-4">
|
||||
<h4 id="org3c12a56"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org4a2806f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef2e3e8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga08d211" class="outline-4">
|
||||
<h4 id="orga08d211"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orga5afd45" class="outline-4">
|
||||
<h4 id="orga5afd45"><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-org24915a3" class="outline-3">
|
||||
<h3 id="org24915a3"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<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 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-orgda90ccb" class="outline-4">
|
||||
<h4 id="orgda90ccb"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org3e3c22c" class="outline-4">
|
||||
<h4 id="org3e3c22c"><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-orgea7247a" class="outline-4">
|
||||
<h4 id="orgea7247a"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orga55c61e" class="outline-4">
|
||||
<h4 id="orga55c61e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgc087b31" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd5058bc" 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-org664a3f5" class="outline-4">
|
||||
<h4 id="org664a3f5"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgba782c4" class="outline-4">
|
||||
<h4 id="orgba782c4"><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-orgacda3c5" class="outline-3">
|
||||
<h3 id="orgacda3c5"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<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 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-org65765db" class="outline-4">
|
||||
<h4 id="org65765db"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org931e7f2" class="outline-4">
|
||||
<h4 id="org931e7f2"><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-org896a7df" class="outline-4">
|
||||
<h4 id="org896a7df"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc4e3dcf" class="outline-4">
|
||||
<h4 id="orgc4e3dcf"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgbf23c61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4337e4f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org313a5f3" class="outline-4">
|
||||
<h4 id="org313a5f3"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org302d103" class="outline-4">
|
||||
<h4 id="org302d103"><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-org003c4bb" class="outline-3">
|
||||
<h3 id="org003c4bb"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<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 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-orgac7dbc6" class="outline-4">
|
||||
<h4 id="orgac7dbc6"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-orgff9d3af" class="outline-4">
|
||||
<h4 id="orgff9d3af"><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-org3a379b2" class="outline-4">
|
||||
<h4 id="org3a379b2"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org315e236" class="outline-4">
|
||||
<h4 id="org315e236"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org19cf154" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org89756c7" 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-org446f014" class="outline-4">
|
||||
<h4 id="org446f014"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orga5d56ee" class="outline-4">
|
||||
<h4 id="orga5d56ee"><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-org2d73aca" class="outline-3">
|
||||
<h3 id="org2d73aca"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<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 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-org972627b" class="outline-4">
|
||||
<h4 id="org972627b"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org4d2c6ec" class="outline-4">
|
||||
<h4 id="org4d2c6ec"><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-org2dd630b" class="outline-4">
|
||||
<h4 id="org2dd630b"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org74b8d54" class="outline-4">
|
||||
<h4 id="org74b8d54"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org50bb889" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org516243d" 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-orgc81fdc2" class="outline-4">
|
||||
<h4 id="orgc81fdc2"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgd88d295" class="outline-4">
|
||||
<h4 id="orgd88d295"><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-orgd23856d" class="outline-3">
|
||||
<h3 id="orgd23856d"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<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 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-orgca32018" class="outline-4">
|
||||
<h4 id="orgca32018"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org5e88792" class="outline-4">
|
||||
<h4 id="org5e88792"><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-org6d59e16" class="outline-4">
|
||||
<h4 id="org6d59e16"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<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 class="outline-text-4" id="text-2-10-2">
|
||||
<table id="org9f59930" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgce20f3a" 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-orga08b9d2" class="outline-4">
|
||||
<h4 id="orga08b9d2"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<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 class="outline-text-4" id="text-2-10-3">
|
||||
<table id="orge962c2c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0a9e461" 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-org2d0ca67" class="outline-4">
|
||||
<h4 id="org2d0ca67"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<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 class="outline-text-4" id="text-2-10-4">
|
||||
<table id="orgac79717" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6d7e8a1" 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-org860ab66" class="outline-4">
|
||||
<h4 id="org860ab66"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org15b2fb4" class="outline-4">
|
||||
<h4 id="org15b2fb4"><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-org81fdde6" class="outline-3">
|
||||
<h3 id="org81fdde6"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<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 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-org6250af7" class="outline-4">
|
||||
<h4 id="org6250af7"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-orga934dba" class="outline-4">
|
||||
<h4 id="orga934dba"><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-orgad51b87" class="outline-4">
|
||||
<h4 id="orgad51b87"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org9012cbc" class="outline-4">
|
||||
<h4 id="org9012cbc"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orgb815080" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8c11d21" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8330133" class="outline-4">
|
||||
<h4 id="org8330133"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-orgd7d329a" class="outline-4">
|
||||
<h4 id="orgd7d329a"><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-org71f7dfd" class="outline-3">
|
||||
<h3 id="org71f7dfd"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<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 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-org7a6f1c5" class="outline-4">
|
||||
<h4 id="org7a6f1c5"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org17667b1" class="outline-4">
|
||||
<h4 id="org17667b1"><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-org0b6cd1d" class="outline-4">
|
||||
<h4 id="org0b6cd1d"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb106b9c" class="outline-4">
|
||||
<h4 id="orgb106b9c"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org36dc77f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org606079a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org30adf3c" class="outline-4">
|
||||
<h4 id="org30adf3c"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-orgdff6616" class="outline-4">
|
||||
<h4 id="orgdff6616"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:50 -->
|
||||
<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="#org690e29b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org6a49265">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org5d39adc">3. Allocation/deallocation functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org690e29b" class="outline-2">
|
||||
<h2 id="org690e29b"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<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 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-org6a49265" class="outline-2">
|
||||
<h2 id="org6a49265"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<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 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-org5d39adc" class="outline-2">
|
||||
<h2 id="org5d39adc"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org2252855" class="outline-2">
|
||||
<h2 id="org2252855"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:50</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#org13f6f6c">1. Context</a>
|
||||
<li><a href="#org5ae265a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgfbbd1d5">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd373bd0">1.2. Access functions</a></li>
|
||||
<li><a href="#org81dee24">1.3. Initialization functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1ff8d4e">2. Computation</a>
|
||||
<li><a href="#org5b0cc5c">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orge437ca9">2.1. Computation of MOs</a>
|
||||
<li><a href="#org1867213">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org6260a68">2.1.1. Get</a></li>
|
||||
<li><a href="#org033bb45">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgea81214">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgcf2c9b6">2.1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13f6f6c" class="outline-2">
|
||||
<h2 id="org13f6f6c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org5ae265a" class="outline-2">
|
||||
<h2 id="org5ae265a"><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-orgfbbd1d5" class="outline-3">
|
||||
<h3 id="orgfbbd1d5"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org068c67f" class="outline-3">
|
||||
<h3 id="org068c67f"><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-orgd373bd0" class="outline-3">
|
||||
<h3 id="orgd373bd0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1434fd2" class="outline-3">
|
||||
<h3 id="org1434fd2"><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-org81dee24" class="outline-3">
|
||||
<h3 id="org81dee24"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3ac383f" class="outline-3">
|
||||
<h3 id="org3ac383f"><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-org1ff8d4e" class="outline-2">
|
||||
<h2 id="org1ff8d4e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org5b0cc5c" class="outline-2">
|
||||
<h2 id="org5b0cc5c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge437ca9" class="outline-3">
|
||||
<h3 id="orge437ca9"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org1867213" class="outline-3">
|
||||
<h3 id="org1867213"><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-org6260a68" class="outline-4">
|
||||
<h4 id="org6260a68"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7d0d113" class="outline-4">
|
||||
<h4 id="org7d0d113"><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-org033bb45" class="outline-4">
|
||||
<h4 id="org033bb45"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org866aa3a" class="outline-4">
|
||||
<h4 id="org866aa3a"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea81214" class="outline-4">
|
||||
<h4 id="orgea81214"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd918393" class="outline-4">
|
||||
<h4 id="orgd918393"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org9023df9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34df21b" 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-orgcf2c9b6" class="outline-4">
|
||||
<h4 id="orgcf2c9b6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgb26362d" class="outline-4">
|
||||
<h4 id="orgb26362d"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#orga1960d5">1. Context</a>
|
||||
<li><a href="#org428ca1a">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org935c07a">1.1. Data structure</a></li>
|
||||
<li><a href="#org97f10de">1.2. Access functions</a></li>
|
||||
<li><a href="#org6357d99">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3b22d10">1.4. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc7c61c">2. Computation</a>
|
||||
<li><a href="#org621f8f1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgc36d540">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org82dfee1">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgce393d2">2.1.1. Get</a></li>
|
||||
<li><a href="#org4049c16">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgeacd113">2.1.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0fa62d3">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org4d0aa7f">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1b47ea0">2.2.1. Get</a></li>
|
||||
<li><a href="#orgfd83b02">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3660b62">2.2.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge49659d">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org75e968a">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org24d4f2b">2.3.1. Get</a></li>
|
||||
<li><a href="#orgdc2e09d">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge6e88e6">2.3.3. Test</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1960d5" class="outline-2">
|
||||
<h2 id="orga1960d5"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org428ca1a" class="outline-2">
|
||||
<h2 id="org428ca1a"><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-org935c07a" class="outline-3">
|
||||
<h3 id="org935c07a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org05d50b5" class="outline-3">
|
||||
<h3 id="org05d50b5"><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-org97f10de" class="outline-3">
|
||||
<h3 id="org97f10de"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2da444d" class="outline-3">
|
||||
<h3 id="org2da444d"><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-org6357d99" class="outline-3">
|
||||
<h3 id="org6357d99"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgc417b63" class="outline-3">
|
||||
<h3 id="orgc417b63"><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-org3b22d10" class="outline-3">
|
||||
<h3 id="org3b22d10"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgb46fdc1" class="outline-3">
|
||||
<h3 id="orgb46fdc1"><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-orgdc7c61c" class="outline-2">
|
||||
<h2 id="orgdc7c61c"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org621f8f1" class="outline-2">
|
||||
<h2 id="org621f8f1"><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-orgc36d540" class="outline-3">
|
||||
<h3 id="orgc36d540"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org82dfee1" class="outline-3">
|
||||
<h3 id="org82dfee1"><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-orgce393d2" class="outline-4">
|
||||
<h4 id="orgce393d2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org16009db" class="outline-4">
|
||||
<h4 id="org16009db"><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-org4049c16" class="outline-4">
|
||||
<h4 id="org4049c16"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb311331" class="outline-4">
|
||||
<h4 id="orgb311331"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgf3e6c3f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98f799e" 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-orgeacd113" class="outline-4">
|
||||
<h4 id="orgeacd113"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org521a65f" class="outline-4">
|
||||
<h4 id="org521a65f"><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-org0fa62d3" class="outline-3">
|
||||
<h3 id="org0fa62d3"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<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 class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-org1b47ea0" class="outline-4">
|
||||
<h4 id="org1b47ea0"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org2204340" class="outline-4">
|
||||
<h4 id="org2204340"><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-orgfd83b02" class="outline-4">
|
||||
<h4 id="orgfd83b02"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org225c3af" class="outline-4">
|
||||
<h4 id="org225c3af"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgacac442" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc314070" 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-org3660b62" class="outline-4">
|
||||
<h4 id="org3660b62"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2bc107e" class="outline-4">
|
||||
<h4 id="org2bc107e"><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-orge49659d" class="outline-3">
|
||||
<h3 id="orge49659d"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org75e968a" class="outline-3">
|
||||
<h3 id="org75e968a"><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-org24d4f2b" class="outline-4">
|
||||
<h4 id="org24d4f2b"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgcc2a780" class="outline-4">
|
||||
<h4 id="orgcc2a780"><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-orgdc2e09d" class="outline-4">
|
||||
<h4 id="orgdc2e09d"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org0e0a213" class="outline-4">
|
||||
<h4 id="org0e0a213"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org07061eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37b0188" 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-orge6e88e6" class="outline-4">
|
||||
<h4 id="orge6e88e6"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgb368ae8" class="outline-4">
|
||||
<h4 id="orgb368ae8"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#orgc223c6a">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orga53d659">2. Precision</a></li>
|
||||
<li><a href="#org9eb9352">3. Range</a></li>
|
||||
<li><a href="#orge4b2206">4. Helper functions</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc223c6a" class="outline-2">
|
||||
<h2 id="orgc223c6a"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<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 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="org21543ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9005255" 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-orga53d659" class="outline-2">
|
||||
<h2 id="orga53d659"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org34aa2fa" class="outline-2">
|
||||
<h2 id="org34aa2fa"><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-org9eb9352" class="outline-2">
|
||||
<h2 id="org9eb9352"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org9d04238" class="outline-2">
|
||||
<h2 id="org9d04238"><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-orge4b2206" class="outline-2">
|
||||
<h2 id="orge4b2206"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgf121719" class="outline-2">
|
||||
<h2 id="orgf121719"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#org97bb189">1. Headers</a></li>
|
||||
<li><a href="#org905881b">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org930c427">1. Headers</a></li>
|
||||
<li><a href="#orgd60b5fd">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org3aeb2f2">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org5488827">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga08e882">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge395258">2.1.2. C header</a></li>
|
||||
<li><a href="#orgacd8f80">2.1.3. C source</a></li>
|
||||
<li><a href="#org691f084">2.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org626198e">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgbf90482">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgbf207ef">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org69630cd">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf536d83">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org8f80cce">3.1.2. C header</a></li>
|
||||
<li><a href="#org7cb65ed">3.1.3. C source</a></li>
|
||||
<li><a href="#org40f88e2">3.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa5edba">4. Woodbury 3x3</a>
|
||||
<li><a href="#org3bf750f">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgde55cc7">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#orga4b3425">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc6c55a8">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org3c1b5be">4.1.2. C header</a></li>
|
||||
<li><a href="#org6d7bbaa">4.1.3. C source</a></li>
|
||||
<li><a href="#org7e7d894">4.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org932f714">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orge8c0b6b">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org93d78ec">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgda8b40d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfe7117c">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org07ef90e">5.1.2. C header</a></li>
|
||||
<li><a href="#orge6c8a86">5.1.3. C source</a></li>
|
||||
<li><a href="#orgd741dcb">5.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org767f62e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgc43e2c3">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org14456df">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org3524d6c">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf3feecf">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcae58b9">6.1.2. C header</a></li>
|
||||
<li><a href="#orga1109a5">6.1.3. C source</a></li>
|
||||
<li><a href="#orgb8fa71f">6.1.4. Performance…</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb8dcab3">7. Helper Functions</a>
|
||||
<li><a href="#orgf8da9c5">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org76f4154">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org6918b0f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc2031a2">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf60713b">7.1.2. C header</a></li>
|
||||
<li><a href="#orgbbba46c">7.1.3. C source</a></li>
|
||||
<li><a href="#orge5d09cb">7.1.4. Performance</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org489bb38">8. End of files</a></li>
|
||||
<li><a href="#org72e7fc7">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org97bb189" class="outline-2">
|
||||
<h2 id="org97bb189"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org930c427" class="outline-2">
|
||||
<h2 id="org930c427"><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-org905881b" class="outline-2">
|
||||
<h2 id="org905881b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd60b5fd" class="outline-2">
|
||||
<h2 id="orgd60b5fd"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3aeb2f2" class="outline-3">
|
||||
<h3 id="org3aeb2f2"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<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 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="org0500894" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d07047" 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-orga08e882" class="outline-4">
|
||||
<h4 id="orga08e882"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org328c3a6" class="outline-4">
|
||||
<h4 id="org328c3a6"><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-orge395258" class="outline-4">
|
||||
<h4 id="orge395258"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org743a7f6" class="outline-4">
|
||||
<h4 id="org743a7f6"><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-orgacd8f80" class="outline-4">
|
||||
<h4 id="orgacd8f80"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgcd3731f" class="outline-4">
|
||||
<h4 id="orgcd3731f"><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-org691f084" class="outline-4">
|
||||
<h4 id="org691f084"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf9e83aa" class="outline-4">
|
||||
<h4 id="orgf9e83aa"><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-org626198e" class="outline-2">
|
||||
<h2 id="org626198e"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgbf90482" class="outline-2">
|
||||
<h2 id="orgbf90482"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgbf207ef" class="outline-3">
|
||||
<h3 id="orgbf207ef"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<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 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="org83844a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga67a68c" 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-orgf536d83" class="outline-4">
|
||||
<h4 id="orgf536d83"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcb88f53" class="outline-4">
|
||||
<h4 id="orgcb88f53"><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-org8f80cce" class="outline-4">
|
||||
<h4 id="org8f80cce"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org23cdff1" class="outline-4">
|
||||
<h4 id="org23cdff1"><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-org7cb65ed" class="outline-4">
|
||||
<h4 id="org7cb65ed"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga352a2d" class="outline-4">
|
||||
<h4 id="orga352a2d"><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-org40f88e2" class="outline-4">
|
||||
<h4 id="org40f88e2"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org3167020" class="outline-4">
|
||||
<h4 id="org3167020"><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-orgfa5edba" class="outline-2">
|
||||
<h2 id="orgfa5edba"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org3bf750f" class="outline-2">
|
||||
<h2 id="org3bf750f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgde55cc7" class="outline-3">
|
||||
<h3 id="orgde55cc7"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<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 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="org4242fdd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70369d2" 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-orgc6c55a8" class="outline-4">
|
||||
<h4 id="orgc6c55a8"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org104d987" class="outline-4">
|
||||
<h4 id="org104d987"><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-org3c1b5be" class="outline-4">
|
||||
<h4 id="org3c1b5be"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd21173b" class="outline-4">
|
||||
<h4 id="orgd21173b"><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-org6d7bbaa" class="outline-4">
|
||||
<h4 id="org6d7bbaa"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org62d3bde" class="outline-4">
|
||||
<h4 id="org62d3bde"><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-org7e7d894" class="outline-4">
|
||||
<h4 id="org7e7d894"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd74de58" class="outline-4">
|
||||
<h4 id="orgd74de58"><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-org932f714" class="outline-2">
|
||||
<h2 id="org932f714"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<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 class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-org93d78ec" class="outline-3">
|
||||
<h3 id="org93d78ec"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<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 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="org0e856bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd865b52" 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-orgfe7117c" class="outline-4">
|
||||
<h4 id="orgfe7117c"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgef7f033" class="outline-4">
|
||||
<h4 id="orgef7f033"><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-org07ef90e" class="outline-4">
|
||||
<h4 id="org07ef90e"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6dc7e1c" class="outline-4">
|
||||
<h4 id="org6dc7e1c"><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-orge6c8a86" class="outline-4">
|
||||
<h4 id="orge6c8a86"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org88e31c0" class="outline-4">
|
||||
<h4 id="org88e31c0"><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-orgd741dcb" class="outline-4">
|
||||
<h4 id="orgd741dcb"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org157e8d3" class="outline-4">
|
||||
<h4 id="org157e8d3"><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-org767f62e" class="outline-2">
|
||||
<h2 id="org767f62e"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<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 class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org14456df" class="outline-3">
|
||||
<h3 id="org14456df"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<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 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="org23f59ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org76e63ec" 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-orgf3feecf" class="outline-4">
|
||||
<h4 id="orgf3feecf"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga7e579d" class="outline-4">
|
||||
<h4 id="orga7e579d"><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-orgcae58b9" class="outline-4">
|
||||
<h4 id="orgcae58b9"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7d5facc" class="outline-4">
|
||||
<h4 id="org7d5facc"><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-orga1109a5" class="outline-4">
|
||||
<h4 id="orga1109a5"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org46ce75f" class="outline-4">
|
||||
<h4 id="org46ce75f"><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-orgb8fa71f" class="outline-4">
|
||||
<h4 id="orgb8fa71f"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd1a6028" class="outline-4">
|
||||
<h4 id="orgd1a6028"><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-orgb8dcab3" class="outline-2">
|
||||
<h2 id="orgb8dcab3"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgf8da9c5" class="outline-2">
|
||||
<h2 id="orgf8da9c5"><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-org76f4154" class="outline-3">
|
||||
<h3 id="org76f4154"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<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 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="org2c54cad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a99aae" 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-orgc2031a2" class="outline-4">
|
||||
<h4 id="orgc2031a2"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgfbd2d88" class="outline-4">
|
||||
<h4 id="orgfbd2d88"><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-orgf60713b" class="outline-4">
|
||||
<h4 id="orgf60713b"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga5da986" class="outline-4">
|
||||
<h4 id="orga5da986"><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-orgbbba46c" class="outline-4">
|
||||
<h4 id="orgbbba46c"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc5ea276" class="outline-4">
|
||||
<h4 id="orgc5ea276"><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-orge5d09cb" class="outline-4">
|
||||
<h4 id="orge5d09cb"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge79df02" class="outline-4">
|
||||
<h4 id="orge79df02"><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-org489bb38" class="outline-2">
|
||||
<h2 id="org489bb38"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org72e7fc7" class="outline-2">
|
||||
<h2 id="org72e7fc7"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#orgd48b44f">1. CHBrClF</a>
|
||||
<li><a href="#orgc503ee8">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgfce4921">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd3889e4">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb241c14">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgf7e892c">1.4. Electron coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org94a7b6c">2. N2</a>
|
||||
<li><a href="#orga49c8d2">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org50ff6de">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org82dc04b">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgfbc4ed9">2.3. Jastrow related data</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd48b44f" class="outline-2">
|
||||
<h2 id="orgd48b44f"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgc503ee8" class="outline-2">
|
||||
<h2 id="orgc503ee8"><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-orgfce4921" class="outline-3">
|
||||
<h3 id="orgfce4921"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6da0013" class="outline-3">
|
||||
<h3 id="org6da0013"><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-orgd3889e4" class="outline-3">
|
||||
<h3 id="orgd3889e4"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgc1a127f" class="outline-3">
|
||||
<h3 id="orgc1a127f"><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-orgb241c14" class="outline-3">
|
||||
<h3 id="orgb241c14"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org0412431" class="outline-3">
|
||||
<h3 id="org0412431"><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-orgf7e892c" class="outline-3">
|
||||
<h3 id="orgf7e892c"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org2a2b3f2" class="outline-3">
|
||||
<h3 id="org2a2b3f2"><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-org94a7b6c" class="outline-2">
|
||||
<h2 id="org94a7b6c"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orga49c8d2" class="outline-2">
|
||||
<h2 id="orga49c8d2"><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-org50ff6de" class="outline-3">
|
||||
<h3 id="org50ff6de"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org6a076f0" class="outline-3">
|
||||
<h3 id="org6a076f0"><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-org82dc04b" class="outline-3">
|
||||
<h3 id="org82dc04b"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org3aa6aa9" class="outline-3">
|
||||
<h3 id="org3aa6aa9"><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-orgfbc4ed9" class="outline-3">
|
||||
<h3 id="orgfbc4ed9"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org2742c96" class="outline-3">
|
||||
<h3 id="org2742c96"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#org00d23ae">1. Local functions</a>
|
||||
<li><a href="#orgeba9ef2">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orge389979">1.1. Open file</a></li>
|
||||
<li><a href="#org191c901">1.2. Electron</a></li>
|
||||
<li><a href="#org2aa36ff">1.3. Nucleus</a>
|
||||
<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>
|
||||
<ul>
|
||||
<li><a href="#org8b8d0a0">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org056dd3b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd7e4ea5">1.3.3. Nuclear coordinates</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org922794f">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgfc3389e">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org78d06bf">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org853846a">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org9f40bdf">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org6d0d3d0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge5aecbb">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org8dca851">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org733dcf0">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org2c48db1">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orge83746e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgbad4d83">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org29e38be">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org04e9f70">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgef74bac">1.4.13. Normalization of the primitivies</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga73fa24">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org7b9bf01">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org6bf4d8d">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org8e92e96">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org26252b5">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org086f426">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdaee8fb">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgb850f37">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org105a287">2. Read everything</a></li>
|
||||
<li><a href="#org2cd6c63">3. Test</a>
|
||||
<li><a href="#org75d3776">2. Read everything</a></li>
|
||||
<li><a href="#orgef4ddb2">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org5921dfe">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org17fdaf9">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org007bf38">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org7731564">3.0.4. MO Basis</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -365,8 +365,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00d23ae" class="outline-2">
|
||||
<h2 id="org00d23ae"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgeba9ef2" class="outline-2">
|
||||
<h2 id="orgeba9ef2"><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-orge389979" class="outline-3">
|
||||
<h3 id="orge389979"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org6bd6ffa" class="outline-3">
|
||||
<h3 id="org6bd6ffa"><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-org191c901" class="outline-3">
|
||||
<h3 id="org191c901"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org752b371" class="outline-3">
|
||||
<h3 id="org752b371"><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-org2aa36ff" class="outline-3">
|
||||
<h3 id="org2aa36ff"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org795c0a2" class="outline-3">
|
||||
<h3 id="org795c0a2"><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-org8b8d0a0" class="outline-4">
|
||||
<h4 id="org8b8d0a0"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<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 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-org056dd3b" class="outline-4">
|
||||
<h4 id="org056dd3b"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgefcc5e7" class="outline-4">
|
||||
<h4 id="orgefcc5e7"><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-orgd7e4ea5" class="outline-4">
|
||||
<h4 id="orgd7e4ea5"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-orgcc46bee" class="outline-4">
|
||||
<h4 id="orgcc46bee"><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-org922794f" class="outline-3">
|
||||
<h3 id="org922794f"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<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 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-org78d06bf" class="outline-4">
|
||||
<h4 id="org78d06bf"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<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 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-org853846a" class="outline-4">
|
||||
<h4 id="org853846a"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<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 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-org9f40bdf" class="outline-4">
|
||||
<h4 id="org9f40bdf"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<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 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-org6d0d3d0" class="outline-4">
|
||||
<h4 id="org6d0d3d0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<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 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-orge5aecbb" class="outline-4">
|
||||
<h4 id="orge5aecbb"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<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 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-org8dca851" class="outline-4">
|
||||
<h4 id="org8dca851"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<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 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-org733dcf0" class="outline-4">
|
||||
<h4 id="org733dcf0"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgaf658e8" class="outline-4">
|
||||
<h4 id="orgaf658e8"><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-org2c48db1" class="outline-4">
|
||||
<h4 id="org2c48db1"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<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 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-orge83746e" class="outline-4">
|
||||
<h4 id="orge83746e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<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 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-orgbad4d83" class="outline-4">
|
||||
<h4 id="orgbad4d83"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<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 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-org29e38be" class="outline-4">
|
||||
<h4 id="org29e38be"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org7dac814" class="outline-4">
|
||||
<h4 id="org7dac814"><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-org04e9f70" class="outline-4">
|
||||
<h4 id="org04e9f70"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org193df56" class="outline-4">
|
||||
<h4 id="org193df56"><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-orgef74bac" class="outline-4">
|
||||
<h4 id="orgef74bac"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<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 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-orga73fa24" class="outline-3">
|
||||
<h3 id="orga73fa24"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org7b9bf01" class="outline-3">
|
||||
<h3 id="org7b9bf01"><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-org6bf4d8d" class="outline-4">
|
||||
<h4 id="org6bf4d8d"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<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 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-org8e92e96" class="outline-4">
|
||||
<h4 id="org8e92e96"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org086f426" class="outline-4">
|
||||
<h4 id="org086f426"><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-orgdaee8fb" class="outline-3">
|
||||
<h3 id="orgdaee8fb"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<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>
|
||||
</div>
|
||||
<div id="outline-container-org105a287" class="outline-2">
|
||||
<h2 id="org105a287"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org75d3776" class="outline-2">
|
||||
<h2 id="org75d3776"><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-org2cd6c63" class="outline-2">
|
||||
<h2 id="org2cd6c63"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgef4ddb2" class="outline-2">
|
||||
<h2 id="orgef4ddb2"><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-org5921dfe" class="outline-4">
|
||||
<h4 id="org5921dfe"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgd951218" class="outline-4">
|
||||
<h4 id="orgd951218"><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-org17fdaf9" class="outline-4">
|
||||
<h4 id="org17fdaf9"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org4a22ac6" class="outline-4">
|
||||
<h4 id="org4a22ac6"><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-org007bf38" class="outline-4">
|
||||
<h4 id="org007bf38"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org7736679" class="outline-4">
|
||||
<h4 id="org7736679"><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-org7731564" class="outline-4">
|
||||
<h4 id="org7731564"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orga8f254f" class="outline-4">
|
||||
<h4 id="orga8f254f"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#orgffd84ff">1. Matrix operations</a>
|
||||
<li><a href="#org7d0db20">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orga919d73">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgae32aa9">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#orged1c482">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org8eda88b">1.1.2. C header</a></li>
|
||||
<li><a href="#orgedde603">1.1.3. Source</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffd84ff" class="outline-2">
|
||||
<h2 id="orgffd84ff"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org7d0db20" class="outline-2">
|
||||
<h2 id="org7d0db20"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orga919d73" class="outline-3">
|
||||
<h3 id="orga919d73"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<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 class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</p>
|
||||
|
||||
<table id="org5659e45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org279f8e9" 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-orged1c482" class="outline-4">
|
||||
<h4 id="orged1c482"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdac3be1" class="outline-4">
|
||||
<h4 id="orgdac3be1"><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-org8eda88b" class="outline-4">
|
||||
<h4 id="org8eda88b"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf24fe61" class="outline-4">
|
||||
<h4 id="orgf24fe61"><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-orgedde603" class="outline-4">
|
||||
<h4 id="orgedde603"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org344f096" class="outline-4">
|
||||
<h4 id="org344f096"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</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 08:57 -->
|
||||
<!-- 2021-11-01 Mon 09:51 -->
|
||||
<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="#org9fb3048">1. Verificarlo probes</a>
|
||||
<li><a href="#org426455f">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orge6aa500">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org6ee0987">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgc6eb0b0">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2ca91af">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgcaa7b11">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<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>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge42329a">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org18df7bd">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fb3048" class="outline-2">
|
||||
<h2 id="org9fb3048"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org426455f" class="outline-2">
|
||||
<h2 id="org426455f"><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-orge6aa500" class="outline-3">
|
||||
<h3 id="orge6aa500"><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-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 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-org6ee0987" class="outline-3">
|
||||
<h3 id="org6ee0987"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<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 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-orgc6eb0b0" class="outline-3">
|
||||
<h3 id="orgc6eb0b0"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<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 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-org2ca91af" class="outline-3">
|
||||
<h3 id="org2ca91af"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<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 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-orgcaa7b11" class="outline-3">
|
||||
<h3 id="orgcaa7b11"><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-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 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-orge42329a" class="outline-2">
|
||||
<h2 id="orge42329a"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org18df7bd" class="outline-2">
|
||||
<h2 id="org18df7bd"><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 08:57</p>
|
||||
<p class="date">Created: 2021-11-01 Mon 09:51</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
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Reference in New Issue
Block a user