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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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<!-- 2021-06-22 Tue 21:34 -->
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<!-- 2021-06-23 Wed 07:11 -->
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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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@ -352,7 +352,7 @@ 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: 2021-06-22 Tue 21:34</p>
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<p class="date">Created: 2021-06-23 Wed 07:11</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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<!-- 2021-06-22 Tue 21:34 -->
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<!-- 2021-06-23 Wed 07:11 -->
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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="#org9675097">1. Using QMCkl</a></li>
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<li><a href="#org8c6393a">2. Developing in QMCkl</a>
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<li><a href="#org1e694b4">1. Using QMCkl</a></li>
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<li><a href="#org44609d6">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org51b00e6">2.1. Literate programming</a></li>
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<li><a href="#org5fa075d">2.2. Source code editing</a></li>
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<li><a href="#org2e91845">2.3. Choice of the programming language</a></li>
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<li><a href="#orge821723">2.4. Coding rules</a></li>
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<li><a href="#orgb2f2373">2.5. Design of the library</a></li>
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<li><a href="#org44460a2">2.6. Naming conventions</a></li>
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<li><a href="#org67f0051">2.7. Application programming interface</a></li>
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<li><a href="#orgbb3c49e">2.8. Global state</a></li>
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<li><a href="#org78df86d">2.9. Headers</a></li>
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<li><a href="#org09d4cd0">2.10. Low-level functions</a></li>
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<li><a href="#orge8fcca2">2.11. High-level functions</a></li>
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<li><a href="#org79e514a">2.12. Numerical precision</a></li>
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<li><a href="#org81eb652">2.13. Algorithms</a></li>
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<li><a href="#orgf601e94">2.1. Literate programming</a></li>
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<li><a href="#orgb36456a">2.2. Source code editing</a></li>
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<li><a href="#orgb965a06">2.3. Choice of the programming language</a></li>
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<li><a href="#orgf51497a">2.4. Coding rules</a></li>
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<li><a href="#orge897fea">2.5. Design of the library</a></li>
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<li><a href="#org23d8f45">2.6. Naming conventions</a></li>
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<li><a href="#orgea8b3fa">2.7. Application programming interface</a></li>
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<li><a href="#orgf0cd900">2.8. Global state</a></li>
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<li><a href="#org34851fb">2.9. Headers</a></li>
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<li><a href="#org76e1dad">2.10. Low-level functions</a></li>
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<li><a href="#orgb2da620">2.11. High-level functions</a></li>
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<li><a href="#orgaa71a26">2.12. Numerical precision</a></li>
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<li><a href="#org326acaa">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-org9675097" class="outline-2">
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<h2 id="org9675097"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org1e694b4" class="outline-2">
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<h2 id="org1e694b4"><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-org8c6393a" class="outline-2">
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<h2 id="org8c6393a"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org44609d6" class="outline-2">
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<h2 id="org44609d6"><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-org51b00e6" class="outline-3">
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<h3 id="org51b00e6"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-orgf601e94" class="outline-3">
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<h3 id="orgf601e94"><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-org5fa075d" class="outline-3">
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<h3 id="org5fa075d"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orgb36456a" class="outline-3">
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<h3 id="orgb36456a"><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-org2e91845" class="outline-3">
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<h3 id="org2e91845"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgb965a06" class="outline-3">
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<h3 id="orgb965a06"><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-orge821723" class="outline-3">
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<h3 id="orge821723"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgf51497a" class="outline-3">
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<h3 id="orgf51497a"><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-orgb2f2373" class="outline-3">
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<h3 id="orgb2f2373"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orge897fea" class="outline-3">
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<h3 id="orge897fea"><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-org44460a2" class="outline-3">
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<h3 id="org44460a2"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org23d8f45" class="outline-3">
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<h3 id="org23d8f45"><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-org67f0051" class="outline-3">
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<h3 id="org67f0051"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-orgea8b3fa" class="outline-3">
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<h3 id="orgea8b3fa"><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-orgbb3c49e" class="outline-3">
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<h3 id="orgbb3c49e"><span class="section-number-3">2.8</span> Global state</h3>
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<div id="outline-container-orgf0cd900" class="outline-3">
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||||
<h3 id="orgf0cd900"><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="orgfb82c16">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="orga7da58f">=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-org78df86d" class="outline-3">
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<h3 id="org78df86d"><span class="section-number-3">2.9</span> Headers</h3>
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<div id="outline-container-org34851fb" class="outline-3">
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<h3 id="org34851fb"><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-org09d4cd0" class="outline-3">
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<h3 id="org09d4cd0"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org76e1dad" class="outline-3">
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<h3 id="org76e1dad"><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="#orgfb82c16"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orga7da58f"><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-orge8fcca2" class="outline-3">
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<h3 id="orge8fcca2"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orgb2da620" class="outline-3">
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<h3 id="orgb2da620"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div class="outline-text-3" id="text-2-11">
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<p>
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High-level functions are at the top of the function call tree.
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@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
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<p>
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The high-level functions should be pure, unless the introduction
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of non-purity is justified. All the side effects should be made in
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the <a href="#orgfb82c16"><code>context</code></a> variable.
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the <a href="#orga7da58f"><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-org79e514a" class="outline-3">
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<h3 id="org79e514a"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-orgaa71a26" class="outline-3">
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<h3 id="orgaa71a26"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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<p>
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The number of bits of precision required for a function should be
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given as an input of low-level computational functions. This input
|
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will be used to define the values of the different thresholds that
|
||||
might be used to avoid computing unnecessary noise. High-level
|
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functions will use the precision specified in the <a href="#orgfb82c16"><code>context</code></a>
|
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functions will use the precision specified in the <a href="#orga7da58f"><code>context</code></a>
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variable.
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</p>
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</div>
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</div>
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<div id="outline-container-org81eb652" class="outline-3">
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<h3 id="org81eb652"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org326acaa" class="outline-3">
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<h3 id="org326acaa"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
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<p>
|
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Reducing the scaling of an algorithm usually implies also reducing
|
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@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
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||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
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</div>
|
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</body>
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228
qmckl_ao.html
228
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@ -3,7 +3,7 @@
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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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<!-- 2021-06-22 Tue 21:34 -->
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<!-- 2021-06-23 Wed 07:11 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Atomic Orbitals</title>
|
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@ -333,69 +333,69 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
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<div id="text-table-of-contents">
|
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<ul>
|
||||
<li><a href="#org693d2cd">1. Context</a>
|
||||
<li><a href="#orgaa2e6a1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgb8b6fdf">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf72a05f">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf36d548">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8ed5280">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#orgc161e2e">1.1. Data structure</a></li>
|
||||
<li><a href="#org0c389e4">1.2. Access functions</a></li>
|
||||
<li><a href="#org3125122">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org951571a">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org372f5ae">2. Radial part</a>
|
||||
<li><a href="#org12635a6">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org707309b">2.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgb91a76b">2.2. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org5d5ddfd">2.3. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org0e47291">2.4. <span class="done DONE">DONE</span> Computation of primitives</a>
|
||||
<li><a href="#org8e3f471">2.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org2a3cb8b">2.2. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#orgde1f8cf">2.3. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org3ef4c7f">2.4. <span class="done DONE">DONE</span> Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#orgc5db252">2.4.1. Get</a></li>
|
||||
<li><a href="#orge7e6bd3">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgaa0fc53">2.4.3. Compute</a></li>
|
||||
<li><a href="#org8fd22c9">2.4.4. Test</a></li>
|
||||
<li><a href="#org1c1dd24">2.4.5. Ideas for improvement</a></li>
|
||||
<li><a href="#orgc61ce63">2.4.1. Get</a></li>
|
||||
<li><a href="#org7e29b59">2.4.2. Provide</a></li>
|
||||
<li><a href="#org0f910cc">2.4.3. Compute</a></li>
|
||||
<li><a href="#org68bd1aa">2.4.4. Test</a></li>
|
||||
<li><a href="#orgee24714">2.4.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb32d4f9">2.5. Computation of shells</a>
|
||||
<li><a href="#org258c301">2.5. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#orga700755">2.5.1. Get</a></li>
|
||||
<li><a href="#org37aab28">2.5.2. Provide</a></li>
|
||||
<li><a href="#org844aaf9">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgab93649">2.5.4. Test</a></li>
|
||||
<li><a href="#org526e87a">2.5.1. Get</a></li>
|
||||
<li><a href="#orge1b512f">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgde2c312">2.5.3. Compute</a></li>
|
||||
<li><a href="#org25c3c3b">2.5.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9d753b6">3. Polynomial part</a>
|
||||
<li><a href="#org975ed4c">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org7750ca5">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#orgdaf24fa">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org25fb861">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0304c93">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgbdd8964">3.1.3. Source</a></li>
|
||||
<li><a href="#org63db176">3.1.4. C interface</a></li>
|
||||
<li><a href="#org68d99ea">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgd7180d3">3.1.6. Test</a></li>
|
||||
<li><a href="#orgbd46014">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf4f8f8a">3.1.2. C Header</a></li>
|
||||
<li><a href="#org78f713f">3.1.3. Source</a></li>
|
||||
<li><a href="#org8069888">3.1.4. C interface</a></li>
|
||||
<li><a href="#org0ccd90f">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgff8b36a">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7dd6895">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org8fa5cf0">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org420c977">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org2cda624">3.2.2. C Header</a></li>
|
||||
<li><a href="#org9f6a038">3.2.3. Source</a></li>
|
||||
<li><a href="#org3f5e65a">3.2.4. C interface</a></li>
|
||||
<li><a href="#orgf40d8e5">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org3de7c32">3.2.6. Test</a></li>
|
||||
<li><a href="#org4787db6">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org73d3e12">3.2.2. C Header</a></li>
|
||||
<li><a href="#org7af979d">3.2.3. Source</a></li>
|
||||
<li><a href="#org4ff8f76">3.2.4. C interface</a></li>
|
||||
<li><a href="#org1f99233">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org912e628">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org96168b6">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org4a577ae">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org693d2cd" class="outline-2">
|
||||
<h2 id="org693d2cd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgaa2e6a1" class="outline-2">
|
||||
<h2 id="orgaa2e6a1"><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:
|
||||
@ -611,8 +611,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb8b6fdf" class="outline-3">
|
||||
<h3 id="orgb8b6fdf"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgc161e2e" class="outline-3">
|
||||
<h3 id="orgc161e2e"><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> {
|
||||
@ -676,8 +676,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf72a05f" class="outline-3">
|
||||
<h3 id="orgf72a05f"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org0c389e4" class="outline-3">
|
||||
<h3 id="org0c389e4"><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
|
||||
@ -691,8 +691,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf36d548" class="outline-3">
|
||||
<h3 id="orgf36d548"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3125122" class="outline-3">
|
||||
<h3 id="org3125122"><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
|
||||
@ -727,17 +727,17 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ed5280" class="outline-3">
|
||||
<h3 id="org8ed5280"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org951571a" class="outline-3">
|
||||
<h3 id="org951571a"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org372f5ae" class="outline-2">
|
||||
<h2 id="org372f5ae"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org12635a6" class="outline-2">
|
||||
<h2 id="org12635a6"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org707309b" class="outline-3">
|
||||
<h3 id="org707309b"><span class="section-number-3">2.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org8e3f471" class="outline-3">
|
||||
<h3 id="org8e3f471"><span class="section-number-3">2.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -969,18 +969,18 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb91a76b" class="outline-3">
|
||||
<h3 id="orgb91a76b"><span class="section-number-3">2.2</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
<div id="outline-container-org2a3cb8b" class="outline-3">
|
||||
<h3 id="org2a3cb8b"><span class="section-number-3">2.2</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org5d5ddfd" class="outline-3">
|
||||
<h3 id="org5d5ddfd"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
<div id="outline-container-orgde1f8cf" class="outline-3">
|
||||
<h3 id="orgde1f8cf"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
</div>
|
||||
<div id="outline-container-org0e47291" class="outline-3">
|
||||
<h3 id="org0e47291"><span class="section-number-3">2.4</span> <span class="done DONE">DONE</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org3ef4c7f" class="outline-3">
|
||||
<h3 id="org3ef4c7f"><span class="section-number-3">2.4</span> <span class="done DONE">DONE</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-orgc5db252" class="outline-4">
|
||||
<h4 id="orgc5db252"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc61ce63" class="outline-4">
|
||||
<h4 id="orgc61ce63"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_primitive_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">primitive_vgl</span>);
|
||||
@ -989,14 +989,14 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7e6bd3" class="outline-4">
|
||||
<h4 id="orge7e6bd3"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org7e29b59" class="outline-4">
|
||||
<h4 id="org7e29b59"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa0fc53" class="outline-4">
|
||||
<h4 id="orgaa0fc53"><span class="section-number-4">2.4.3</span> Compute</h4>
|
||||
<div id="outline-container-org0f910cc" class="outline-4">
|
||||
<h4 id="org0f910cc"><span class="section-number-4">2.4.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orgd282287" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaddafbc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1140,12 +1140,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8fd22c9" class="outline-4">
|
||||
<h4 id="org8fd22c9"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org68bd1aa" class="outline-4">
|
||||
<h4 id="org68bd1aa"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1c1dd24" class="outline-4">
|
||||
<h4 id="org1c1dd24"><span class="section-number-4">2.4.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-orgee24714" class="outline-4">
|
||||
<h4 id="orgee24714"><span class="section-number-4">2.4.5</span> Ideas for improvement</h4>
|
||||
<div class="outline-text-4" id="text-2-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">// <span style="color: #b22222;">m : walkers</span>
|
||||
@ -1182,12 +1182,12 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb32d4f9" class="outline-3">
|
||||
<h3 id="orgb32d4f9"><span class="section-number-3">2.5</span> Computation of shells</h3>
|
||||
<div id="outline-container-org258c301" class="outline-3">
|
||||
<h3 id="org258c301"><span class="section-number-3">2.5</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-orga700755" class="outline-4">
|
||||
<h4 id="orga700755"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org526e87a" class="outline-4">
|
||||
<h4 id="org526e87a"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_vgl</span>);
|
||||
@ -1196,14 +1196,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37aab28" class="outline-4">
|
||||
<h4 id="org37aab28"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-orge1b512f" class="outline-4">
|
||||
<h4 id="orge1b512f"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org844aaf9" class="outline-4">
|
||||
<h4 id="org844aaf9"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-orgde2c312" class="outline-4">
|
||||
<h4 id="orgde2c312"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org61926b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org941fcad" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1410,18 +1410,18 @@ k=0;
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgab93649" class="outline-4">
|
||||
<h4 id="orgab93649"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-org25c3c3b" class="outline-4">
|
||||
<h4 id="org25c3c3b"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d753b6" class="outline-2">
|
||||
<h2 id="org9d753b6"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org975ed4c" class="outline-2">
|
||||
<h2 id="org975ed4c"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org7750ca5" class="outline-3">
|
||||
<h3 id="org7750ca5"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-orgdaf24fa" class="outline-3">
|
||||
<h3 id="orgdaf24fa"><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>
|
||||
@ -1433,7 +1433,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org9cf2956" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc49af49" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1491,8 +1491,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25fb861" class="outline-4">
|
||||
<h4 id="org25fb861"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbd46014" class="outline-4">
|
||||
<h4 id="orgbd46014"><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>
|
||||
@ -1505,8 +1505,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0304c93" class="outline-4">
|
||||
<h4 id="org0304c93"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-orgf4f8f8a" class="outline-4">
|
||||
<h4 id="orgf4f8f8a"><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> (
|
||||
@ -1521,8 +1521,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdd8964" class="outline-4">
|
||||
<h4 id="orgbdd8964"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org78f713f" class="outline-4">
|
||||
<h4 id="org78f713f"><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>
|
||||
@ -1573,15 +1573,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63db176" class="outline-4">
|
||||
<h4 id="org63db176"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org8069888" class="outline-4">
|
||||
<h4 id="org8069888"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org68d99ea" class="outline-4">
|
||||
<h4 id="org68d99ea"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0ccd90f" class="outline-4">
|
||||
<h4 id="org0ccd90f"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7180d3" class="outline-4">
|
||||
<h4 id="orgd7180d3"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgff8b36a" class="outline-4">
|
||||
<h4 id="orgff8b36a"><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)
|
||||
@ -1632,8 +1632,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7dd6895" class="outline-3">
|
||||
<h3 id="org7dd6895"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org8fa5cf0" class="outline-3">
|
||||
<h3 id="org8fa5cf0"><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 \(\mathbf{R}_i\)
|
||||
@ -1678,7 +1678,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="org7b59be0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa0a59d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1757,8 +1757,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org420c977" class="outline-4">
|
||||
<h4 id="org420c977"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4787db6" class="outline-4">
|
||||
<h4 id="org4787db6"><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>
|
||||
@ -1783,8 +1783,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cda624" class="outline-4">
|
||||
<h4 id="org2cda624"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org73d3e12" class="outline-4">
|
||||
<h4 id="org73d3e12"><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> (
|
||||
@ -1802,8 +1802,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f6a038" class="outline-4">
|
||||
<h4 id="org9f6a038"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-org7af979d" class="outline-4">
|
||||
<h4 id="org7af979d"><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>
|
||||
@ -1938,16 +1938,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f5e65a" class="outline-4">
|
||||
<h4 id="org3f5e65a"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org4ff8f76" class="outline-4">
|
||||
<h4 id="org4ff8f76"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf40d8e5" class="outline-4">
|
||||
<h4 id="orgf40d8e5"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1f99233" class="outline-4">
|
||||
<h4 id="org1f99233"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3de7c32" class="outline-4">
|
||||
<h4 id="org3de7c32"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org912e628" class="outline-4">
|
||||
<h4 id="org912e628"><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)
|
||||
@ -2052,13 +2052,13 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org96168b6" class="outline-2">
|
||||
<h2 id="org96168b6"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org4a577ae" class="outline-2">
|
||||
<h2 id="org4a577ae"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<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="#orgbca3f35">1. Context handling</a>
|
||||
<li><a href="#org5c15ccc">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org0ee3697">1.1. Data structure</a></li>
|
||||
<li><a href="#org45fb219">1.2. Creation</a></li>
|
||||
<li><a href="#orgde92ce6">1.3. Locking</a></li>
|
||||
<li><a href="#orgf8d918c">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org3dbb9c1">1.5. Destroy</a></li>
|
||||
<li><a href="#orge61cead">1.1. Data structure</a></li>
|
||||
<li><a href="#org4555e40">1.2. Creation</a></li>
|
||||
<li><a href="#orgb890b4d">1.3. Locking</a></li>
|
||||
<li><a href="#org15bf139">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org05b484a">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbca3f35" class="outline-2">
|
||||
<h2 id="orgbca3f35"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org5c15ccc" class="outline-2">
|
||||
<h2 id="org5c15ccc"><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="orgc1c5773"><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="org8358299"><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-org0ee3697" class="outline-3">
|
||||
<h3 id="org0ee3697"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orge61cead" class="outline-3">
|
||||
<h3 id="orge61cead"><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="#org45fb219">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org3dbb9c1">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgf8d918c">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org4555e40">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org05b484a">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org15bf139">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-org45fb219" class="outline-3">
|
||||
<h3 id="org45fb219"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org4555e40" class="outline-3">
|
||||
<h3 id="org4555e40"><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-orgde92ce6" class="outline-3">
|
||||
<h3 id="orgde92ce6"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgb890b4d" class="outline-3">
|
||||
<h3 id="orgb890b4d"><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-orgf8d918c" class="outline-3">
|
||||
<h3 id="orgf8d918c"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org15bf139" class="outline-3">
|
||||
<h3 id="org15bf139"><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-org3dbb9c1" class="outline-3">
|
||||
<h3 id="org3dbb9c1"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org05b484a" class="outline-3">
|
||||
<h3 id="org05b484a"><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: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<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>
|
||||
@ -333,38 +333,50 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgec502ec">1. Squared distance</a>
|
||||
<li><a href="#org179c060">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2bf2ffd">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org952e53a">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2fc7331">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd55af6a">1.1.2. C header</a></li>
|
||||
<li><a href="#org6434a5a">1.1.3. Source</a></li>
|
||||
<li><a href="#org1adee94">1.1.4. Performance</a></li>
|
||||
<li><a href="#orgb1a81bb">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org67deece">1.1.2. C header</a></li>
|
||||
<li><a href="#org2dc57a5">1.1.3. Source</a></li>
|
||||
<li><a href="#org991581d">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc162a45">2. Distance</a>
|
||||
<li><a href="#org201d8ea">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2f7504c">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgc0d231d">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org5ac38a5">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec84dc5">2.1.2. C header</a></li>
|
||||
<li><a href="#orga5dbe9d">2.1.3. Source</a></li>
|
||||
<li><a href="#org000823d">2.1.4. Performance</a></li>
|
||||
<li><a href="#org7af5e85">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9167984">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfc3aa80">2.1.3. Source</a></li>
|
||||
<li><a href="#orgaf74717">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org624bcdf">3. Rescaled Distance</a>
|
||||
<li><a href="#org72d3a99">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org78fae08">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org3da47f9">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#org41d1af6">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf9fd819">3.1.2. C header</a></li>
|
||||
<li><a href="#org907fa05">3.1.3. Source</a></li>
|
||||
<li><a href="#org206ff25">3.1.4. Performance</a></li>
|
||||
<li><a href="#org7a6d12b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgce82f14">3.1.2. C header</a></li>
|
||||
<li><a href="#orgefd0e4a">3.1.3. Source</a></li>
|
||||
<li><a href="#orgaee4052">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3df37d5">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org2abe6e9">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgec4ef63">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org22a1c12">4.1.2. C header</a></li>
|
||||
<li><a href="#org00f7f61">4.1.3. Source</a></li>
|
||||
<li><a href="#orgbe1724b">4.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -373,12 +385,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec502ec" class="outline-2">
|
||||
<h2 id="orgec502ec"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org179c060" class="outline-2">
|
||||
<h2 id="org179c060"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2bf2ffd" class="outline-3">
|
||||
<h3 id="org2bf2ffd"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org952e53a" class="outline-3">
|
||||
<h3 id="org952e53a"><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
|
||||
@ -391,7 +403,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgaa680e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6d4e82" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -484,8 +496,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fc7331" class="outline-4">
|
||||
<h4 id="org2fc7331"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb1a81bb" class="outline-4">
|
||||
<h4 id="orgb1a81bb"><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>
|
||||
@ -503,11 +515,11 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd55af6a" class="outline-4">
|
||||
<h4 id="orgd55af6a"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org67deece" class="outline-4">
|
||||
<h4 id="org67deece"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</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;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
@ -524,8 +536,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6434a5a" class="outline-4">
|
||||
<h4 id="org6434a5a"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2dc57a5" class="outline-4">
|
||||
<h4 id="org2dc57a5"><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>
|
||||
@ -660,8 +672,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1adee94" class="outline-4">
|
||||
<h4 id="org1adee94"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org991581d" class="outline-4">
|
||||
<h4 id="org991581d"><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
|
||||
@ -671,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc162a45" class="outline-2">
|
||||
<h2 id="orgc162a45"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org201d8ea" class="outline-2">
|
||||
<h2 id="org201d8ea"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org2f7504c" class="outline-3">
|
||||
<h3 id="org2f7504c"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgc0d231d" class="outline-3">
|
||||
<h3 id="orgc0d231d"><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
|
||||
@ -694,7 +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="orgc1a2fef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1106b0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -787,8 +799,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ac38a5" class="outline-4">
|
||||
<h4 id="org5ac38a5"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7af5e85" class="outline-4">
|
||||
<h4 id="org7af5e85"><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>
|
||||
@ -806,11 +818,11 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec84dc5" class="outline-4">
|
||||
<h4 id="orgec84dc5"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9167984" class="outline-4">
|
||||
<h4 id="org9167984"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</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;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
@ -827,8 +839,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5dbe9d" class="outline-4">
|
||||
<h4 id="orga5dbe9d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgfc3aa80" class="outline-4">
|
||||
<h4 id="orgfc3aa80"><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>
|
||||
@ -995,8 +1007,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org000823d" class="outline-4">
|
||||
<h4 id="org000823d"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgaf74717" class="outline-4">
|
||||
<h4 id="orgaf74717"><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.
|
||||
@ -1006,12 +1018,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org624bcdf" class="outline-2">
|
||||
<h2 id="org624bcdf"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org72d3a99" class="outline-2">
|
||||
<h2 id="org72d3a99"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org78fae08" class="outline-3">
|
||||
<h3 id="org78fae08"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org3da47f9" class="outline-3">
|
||||
<h3 id="org3da47f9"><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
|
||||
@ -1029,7 +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="org08d629d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org716db08" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1129,8 +1141,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41d1af6" class="outline-4">
|
||||
<h4 id="org41d1af6"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7a6d12b" class="outline-4">
|
||||
<h4 id="org7a6d12b"><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>
|
||||
@ -1148,11 +1160,11 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf9fd819" class="outline-4">
|
||||
<h4 id="orgf9fd819"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgce82f14" class="outline-4">
|
||||
<h4 id="orgce82f14"><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> (
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</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;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
@ -1170,8 +1182,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org907fa05" class="outline-4">
|
||||
<h4 id="org907fa05"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgefd0e4a" class="outline-4">
|
||||
<h4 id="orgefd0e4a"><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>
|
||||
@ -1341,8 +1353,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org206ff25" class="outline-4">
|
||||
<h4 id="org206ff25"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgaee4052" class="outline-4">
|
||||
<h4 id="orgaee4052"><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.
|
||||
@ -1351,10 +1363,425 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3df37d5" class="outline-2">
|
||||
<h2 id="org3df37d5"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2abe6e9" class="outline-3">
|
||||
<h3 id="org2abe6e9"><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
|
||||
rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor.
|
||||
The first dimension has a dimension of 4 of which the first three coordinates
|
||||
contains the gradient vector and the last index is the laplacian.
|
||||
</p>
|
||||
|
||||
|
||||
<p>
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Here the gradient is defined as follows:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right)
|
||||
\]
|
||||
and the laplacian is defined as follows:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2}
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
Using the above three formulae, the expression for the gradient and laplacian is
|
||||
as follows:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x} = \frac{|(x_i - x_j)|}{r_{ij}} (1 - \kappa R_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y} = \frac{|(y_i - y_j)|}{r_{ij}} (1 - \kappa R_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} = \frac{|(z_i - z_j)|}{r_{ij}} (1 - \kappa R_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
\Delta(C_{ij}(r_{ee}) = \left[ \frac{2}{r_{ij}} - \kappa \right] (1-\kappa R_{ij})
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
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="org744bafa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transa</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>A</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">char</td>
|
||||
<td class="org-left">transb</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array <code>B</code> is <code>'N'</code>: Normal, <code>'T'</code>: Transposed</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">m</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the first set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">n</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of points in the second set</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">A[][lda]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(m \times 3\) matrix \(A\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">lda</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>A</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">B[][ldb]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Array containing the \(n \times 3\) matrix \(B\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldb</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>B</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">C[4][n][ldc]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Array containing the \(4 \times m \times n\) matrix \(C\)</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">ldc</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Leading dimension of array <code>C</code></td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Factor for calculating rescaled distances derivatives</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec4ef63" class="outline-4">
|
||||
<h4 id="orgec4ef63"><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>
|
||||
<li><code>m > 0</code></li>
|
||||
<li><code>n > 0</code></li>
|
||||
<li><code>lda >= 3</code> if <code>transa == 'N'</code></li>
|
||||
<li><code>lda >= m</code> if <code>transa == 'T'</code></li>
|
||||
<li><code>ldb >= 3</code> if <code>transb == 'N'</code></li>
|
||||
<li><code>ldb >= n</code> if <code>transb == 'T'</code></li>
|
||||
<li><code>ldc >= m</code></li>
|
||||
<li><code>A</code> is allocated with at least \(3 \times m \times 8\) bytes</li>
|
||||
<li><code>B</code> is allocated with at least \(3 \times n \times 8\) bytes</li>
|
||||
<li><code>C</code> is allocated with at least \(4 \times m \times n \times 8\) bytes</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22a1c12" class="outline-4">
|
||||
<h4 id="org22a1c12"><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> (
|
||||
<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;">transa</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transb</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">A</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">lda</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">B</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldb</span>,
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">C</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ldc</span>,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa</span> );
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00f7f61" class="outline-4">
|
||||
<h4 id="org00f7f61"><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>
|
||||
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> transa, transb</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> m, n</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> lda</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> A(lda,*)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldb</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> B(ldb,*)</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ldc</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> C(4,ldc,*)</span>
|
||||
<span style="color: #228b22;">real</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> x, y, z, dist, dist_inv</span>
|
||||
<span style="color: #228b22;">real</span>*8 ::<span style="color: #a0522d;"> rescale_factor_kappa_inv, rij</span>
|
||||
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> transab</span>
|
||||
|
||||
rescale_factor_kappa_inv = 1.0d0/rescale_factor_kappa;
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (m <= 0_8) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_4
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (n <= 0_8) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (transa == <span style="color: #8b2252;">'N'</span> <span style="color: #a020f0;">.or.</span> transa == <span style="color: #8b2252;">'n'</span>) <span style="color: #a020f0;">then</span>
|
||||
transab = 0
|
||||
<span style="color: #a020f0;">else if</span> (transa == <span style="color: #8b2252;">'T'</span> <span style="color: #a020f0;">.or.</span> transa == <span style="color: #8b2252;">'t'</span>) <span style="color: #a020f0;">then</span>
|
||||
transab = 1
|
||||
<span style="color: #a020f0;">else</span>
|
||||
transab = -100
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (transb == <span style="color: #8b2252;">'N'</span> <span style="color: #a020f0;">.or.</span> transb == <span style="color: #8b2252;">'n'</span>) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">continue</span>
|
||||
<span style="color: #a020f0;">else if</span> (transa == <span style="color: #8b2252;">'T'</span> <span style="color: #a020f0;">.or.</span> transa == <span style="color: #8b2252;">'t'</span>) <span style="color: #a020f0;">then</span>
|
||||
transab = transab + 2
|
||||
<span style="color: #a020f0;">else</span>
|
||||
transab = -100
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDA</span>
|
||||
<span style="color: #a020f0;">if</span> (transab < 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_1
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 1 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDA < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDA < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_7
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDB</span>
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,1) == 1 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 0 <span style="color: #a020f0;">.and.</span> LDB < 3) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">iand</span>(transab,2) == 2 <span style="color: #a020f0;">.and.</span> LDB < n) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">check for LDC</span>
|
||||
<span style="color: #a020f0;">if</span> (LDC < m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_11
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
|
||||
<span style="color: #a020f0;">select case</span> (transab)
|
||||
|
||||
<span style="color: #a020f0;">case</span>(0)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(1,i) - B(1,j)
|
||||
y = A(2,i) - B(2,j)
|
||||
z = A(3,i) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">case</span>(1)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(i,1) - B(1,j)
|
||||
y = A(i,2) - B(2,j)
|
||||
z = A(i,3) - B(3,j)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">case</span>(2)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(1,i) - B(j,1)
|
||||
y = A(2,i) - B(j,2)
|
||||
z = A(3,i) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">case</span>(3)
|
||||
|
||||
<span style="color: #a020f0;">do</span> j=1,n
|
||||
<span style="color: #a020f0;">do</span> i=1,m
|
||||
x = A(i,1) - B(j,1)
|
||||
y = A(i,2) - B(j,2)
|
||||
z = A(i,3) - B(j,3)
|
||||
dist = dsqrt(x*x + y*y + z*z)
|
||||
dist_inv = 1.0d0/dist
|
||||
rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
|
||||
C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">end select</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe1724b" class="outline-4">
|
||||
<h4 id="orgbe1724b"><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.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -299,6 +299,28 @@ for the JavaScript code in this tag.
|
||||
}
|
||||
/*]]>*///-->
|
||||
</script>
|
||||
<script type="text/x-mathjax-config">
|
||||
MathJax.Hub.Config({
|
||||
displayAlign: "center",
|
||||
displayIndent: "0em",
|
||||
|
||||
"HTML-CSS": { scale: 100,
|
||||
linebreaks: { automatic: "false" },
|
||||
webFont: "TeX"
|
||||
},
|
||||
SVG: {scale: 100,
|
||||
linebreaks: { automatic: "false" },
|
||||
font: "TeX"},
|
||||
NativeMML: {scale: 100},
|
||||
TeX: { equationNumbers: {autoNumber: "AMS"},
|
||||
MultLineWidth: "85%",
|
||||
TagSide: "right",
|
||||
TagIndent: ".8em"
|
||||
}
|
||||
});
|
||||
</script>
|
||||
<script type="text/javascript"
|
||||
src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS_HTML"></script>
|
||||
</head>
|
||||
<body>
|
||||
<div id="org-div-home-and-up">
|
||||
@ -311,49 +333,63 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2908214">1. Context</a>
|
||||
<li><a href="#orgbb6a780">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgffd89a6">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb5ab4ee">1.2. Access functions</a>
|
||||
<li><a href="#org75a32c7">1.1. Data structure</a></li>
|
||||
<li><a href="#org1766714">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga1e5870">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgfd7edc6">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org3f8ac36">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org6e0e295">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3ade913">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org10b5356">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org546df1f">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgc980401">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgba66d32">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org130964e">1.4. Test</a></li>
|
||||
<li><a href="#org2cf02da">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org656a853">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge85c595">2. Computation</a>
|
||||
<li><a href="#orgb256d7d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org85ca210">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgb5e109c">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org5980174">2.1.1. Get</a></li>
|
||||
<li><a href="#org60e6e13">2.1.2. Compute</a></li>
|
||||
<li><a href="#org43e9de0">2.1.3. Test</a></li>
|
||||
<li><a href="#orgfd03383">2.1.1. Get</a></li>
|
||||
<li><a href="#org7838ed8">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbd048c6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org928a249">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgec03e10">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org1daccdd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgdc9ee6e">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgc7ea0f6">2.2.3. Test</a></li>
|
||||
<li><a href="#orge8e56a0">2.2.1. Get</a></li>
|
||||
<li><a href="#org0740383">2.2.2. Compute</a></li>
|
||||
<li><a href="#org95fd85a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5f2091b">2.3. Electron-nucleus distances</a>
|
||||
<li><a href="#org60f53aa">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org08dbdce">2.3.1. Get</a></li>
|
||||
<li><a href="#org191ab44">2.3.2. Compute</a></li>
|
||||
<li><a href="#org5ebac72">2.3.3. Test</a></li>
|
||||
<li><a href="#org0c60ea2">2.3.1. Get</a></li>
|
||||
<li><a href="#org95a0bdb">2.3.2. Compute</a></li>
|
||||
<li><a href="#org860d062">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2c302d">2.4. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org7990b66">2.4. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc69754">2.4.1. Get</a></li>
|
||||
<li><a href="#org3fe1861">2.4.2. Compute</a></li>
|
||||
<li><a href="#org57816f6">2.4.3. Test</a></li>
|
||||
<li><a href="#org29ac189">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd834e80">2.4.2. Compute</a></li>
|
||||
<li><a href="#org3246a41">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcdcfbc8">2.5. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcbfe652">2.5.1. Get</a></li>
|
||||
<li><a href="#orgdd5f3a1">2.5.2. Compute</a></li>
|
||||
<li><a href="#org72da3c5">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6b246b">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org5fce423">2.6.1. Get</a></li>
|
||||
<li><a href="#orgdc62198">2.6.2. Compute</a></li>
|
||||
<li><a href="#org11bc09a">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -362,8 +398,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2908214" class="outline-2">
|
||||
<h2 id="org2908214"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbb6a780" class="outline-2">
|
||||
<h2 id="orgbb6a780"><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:
|
||||
@ -473,7 +509,7 @@ The following data stored in the context:
|
||||
<tr>
|
||||
<td class="org-left"><code>ee_distance_rescaled</code></td>
|
||||
<td class="org-left"><code>double[walk_num][num][num]</code></td>
|
||||
<td class="org-left">Electron-electron distances</td>
|
||||
<td class="org-left">Electron-electron rescaled distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
@ -482,6 +518,18 @@ The following data stored in the context:
|
||||
<td class="org-left">Last modification date of the electron-electron distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ee_distance_rescaled_deriv_e</code></td>
|
||||
<td class="org-left"><code>double[walk_num][4][num][num]</code></td>
|
||||
<td class="org-left">Electron-electron rescaled distances derivatives</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>ee_distance_rescaled_deriv_e_date</code></td>
|
||||
<td class="org-left"><code>uint64_t</code></td>
|
||||
<td class="org-left">Last modification date of the electron-electron distance derivatives</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_distance_rescaled</code></td>
|
||||
<td class="org-left"><code>double[walk_num][nucl_num][num]</code></td>
|
||||
@ -493,12 +541,25 @@ The following data stored in the context:
|
||||
<td class="org-left"><code>uint64_t</code></td>
|
||||
<td class="org-left">Last modification date of the electron-electron distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_distance_rescaled_deriv_e</code></td>
|
||||
<td class="org-left"><code>double[walk_num][4][num][num]</code></td>
|
||||
<td class="org-left">Electron-electron rescaled distances derivatives</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left"><code>en_distance_rescaled_deriv_e_date</code></td>
|
||||
<td class="org-left"><code>uint64_t</code></td>
|
||||
<td class="org-left">Last modification date of the electron-electron distance derivatives</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffd89a6" class="outline-3">
|
||||
<h3 id="orgffd89a6"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
|
||||
<div id="outline-container-org75a32c7" class="outline-3">
|
||||
<h3 id="org75a32c7"><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> {
|
||||
@ -512,13 +573,17 @@ The following data stored in the context:
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_rescaled_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_rescaled_deriv_e_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_rescaled_date</span>;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_rescaled_deriv_e_date</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled_deriv_e</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled</span>;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled_deriv_e</span>;
|
||||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||||
} <span style="color: #228b22;">qmckl_electron_struct</span>;
|
||||
@ -569,8 +634,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5ab4ee" class="outline-3">
|
||||
<h3 id="orgb5ab4ee"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1766714" class="outline-3">
|
||||
<h3 id="org1766714"><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
|
||||
@ -582,12 +647,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1e5870" class="outline-4">
|
||||
<h4 id="orga1e5870"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org3ade913" class="outline-4">
|
||||
<h4 id="org3ade913"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfd7edc6" class="outline-4">
|
||||
<h4 id="orgfd7edc6"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org10b5356" class="outline-4">
|
||||
<h4 id="org10b5356"><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
|
||||
@ -596,12 +661,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f8ac36" class="outline-4">
|
||||
<h4 id="org3f8ac36"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org546df1f" class="outline-4">
|
||||
<h4 id="org546df1f"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6e0e295" class="outline-4">
|
||||
<h4 id="org6e0e295"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgc980401" class="outline-4">
|
||||
<h4 id="orgc980401"><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
|
||||
@ -645,8 +710,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgba66d32" class="outline-3">
|
||||
<h3 id="orgba66d32"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2cf02da" class="outline-3">
|
||||
<h3 id="org2cf02da"><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
|
||||
@ -693,8 +758,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org130964e" class="outline-3">
|
||||
<h3 id="org130964e"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org656a853" class="outline-3">
|
||||
<h3 id="org656a853"><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>*/
|
||||
@ -702,8 +767,9 @@ in the context.
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span> = chbrclf_elec_num;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_up_num</span> = chbrclf_elec_up_num;
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_dn_num</span> = chbrclf_elec_dn_num;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span> = 2.0;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span> = 3.0;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span> = 1.0;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span> = 1.0;
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 1.0;
|
||||
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">elec_coord</span> = &(chbrclf_elec_coord[0][0][0]);
|
||||
|
||||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -799,8 +865,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge85c595" class="outline-2">
|
||||
<h2 id="orge85c595"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb256d7d" class="outline-2">
|
||||
<h2 id="orgb256d7d"><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
|
||||
@ -813,12 +879,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org85ca210" class="outline-3">
|
||||
<h3 id="org85ca210"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgb5e109c" class="outline-3">
|
||||
<h3 id="orgb5e109c"><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-org5980174" class="outline-4">
|
||||
<h4 id="org5980174"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfd03383" class="outline-4">
|
||||
<h4 id="orgfd03383"><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>);
|
||||
@ -827,10 +893,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60e6e13" class="outline-4">
|
||||
<h4 id="org60e6e13"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7838ed8" class="outline-4">
|
||||
<h4 id="org7838ed8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org2aa1a60" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2529881" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -926,8 +992,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org43e9de0" class="outline-4">
|
||||
<h4 id="org43e9de0"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgbd048c6" class="outline-4">
|
||||
<h4 id="orgbd048c6"><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>));
|
||||
@ -961,12 +1027,27 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org928a249" class="outline-3">
|
||||
<h3 id="org928a249"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgec03e10" class="outline-3">
|
||||
<h3 id="orgec03e10"><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
|
||||
pairs of electrons:
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
<div id="outline-container-org1daccdd" class="outline-4">
|
||||
<h4 id="org1daccdd"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
|
||||
<div id="outline-container-orge8e56a0" class="outline-4">
|
||||
<h4 id="orge8e56a0"><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>);
|
||||
@ -975,10 +1056,10 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc9ee6e" class="outline-4">
|
||||
<h4 id="orgdc9ee6e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0740383" class="outline-4">
|
||||
<h4 id="org0740383"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc2be710" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdafdc71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1030,7 +1111,7 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Electron-electron distances</td>
|
||||
<td class="org-left">Electron-electron rescaled distances</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
@ -1083,8 +1164,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7ea0f6" class="outline-4">
|
||||
<h4 id="orgc7ea0f6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org95fd85a" class="outline-4">
|
||||
<h4 id="org95fd85a"><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>));
|
||||
@ -1093,6 +1174,172 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance_rescaled</span>[walk_num * elec_num * elec_num];
|
||||
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
|
||||
// <span style="color: #b22222;">(e1,e2,w)</span>
|
||||
// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[0] == 0.);
|
||||
|
||||
// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[1] == ee_distance_rescaled[elec_num]);
|
||||
|
||||
// <span style="color: #b22222;">value of (1,0,0)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance_rescaled</span>[1]-0.9992169566605263) < 1.e-12);
|
||||
|
||||
// <span style="color: #b22222;">(0,0,1) == 0.</span>
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[elec_num*elec_num] == 0.);
|
||||
|
||||
// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[elec_num*elec_num+1] == ee_distance_rescaled[elec_num*elec_num+elec_num]);
|
||||
|
||||
// <span style="color: #b22222;">value of (1,0,1)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance_rescaled</span>[elec_num*elec_num+1]-0.9985724058042633) < 1.e-12);
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60f53aa" class="outline-3">
|
||||
<h3 id="org60f53aa"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
needs to be perturbed with respect to the electorn coordinates.
|
||||
This data is stored in the <code>ee_distance_rescaled_deriv_e</code> tensor. The
|
||||
The first three elements of this three index tensor <code>[4][num][num]</code> gives the
|
||||
derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
|
||||
gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c60ea2" class="outline-4">
|
||||
<h4 id="org0c60ea2"><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>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org95a0bdb" class="outline-4">
|
||||
<h4 id="org95a0bdb"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org7e7d2ea" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">elec<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>ee</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Factor to rescale ee distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">walk<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">coord[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">ee<sub>distance</sub><sub>deriv</sub><sub>e</sub>[walk<sub>num</sub>][4][elec<sub>num</sub>][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Electron-electron rescaled distance derivatives</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, </span><span style="color: #a020f0;">&</span>
|
||||
coord, ee_distance_rescaled_deriv_e) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">do</span> k=1,walk_num
|
||||
info = qmckl_distance_rescaled_deriv_e(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
|
||||
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">exit</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_rescaled_deriv_e_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org860d062" class="outline-4">
|
||||
<h4 id="org860d062"><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>));
|
||||
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance_rescaled_deriv_e</span>[4 * walk_num * elec_num * elec_num];
|
||||
rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescaled_deriv_e);
|
||||
|
||||
// <span style="color: #b22222;">TODO: Get exact values</span>
|
||||
//// <span style="color: #b22222;">(e1,e2,w)</span>
|
||||
//// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
||||
@ -1119,13 +1366,14 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f2091b" class="outline-3">
|
||||
<h3 id="org5f2091b"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
|
||||
<div id="outline-container-org7990b66" class="outline-3">
|
||||
<h3 id="org7990b66"><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-org08dbdce" class="outline-4">
|
||||
<h4 id="org08dbdce"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div id="outline-container-org29ac189" class="outline-4">
|
||||
<h4 id="org29ac189"><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>);
|
||||
</pre>
|
||||
@ -1133,10 +1381,10 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org191ab44" class="outline-4">
|
||||
<h4 id="org191ab44"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org730c02c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<div id="outline-container-orgd834e80" class="outline-4">
|
||||
<h4 id="orgd834e80"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org3a70a1e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1253,9 +1501,9 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ebac72" class="outline-4">
|
||||
<h4 id="org5ebac72"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div id="outline-container-org3246a41" class="outline-4">
|
||||
<h4 id="org3246a41"><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">
|
||||
assert(!qmckl_nucleus_provided(context));
|
||||
@ -1302,13 +1550,28 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2c302d" class="outline-3">
|
||||
<h3 id="orgb2c302d"><span class="section-number-3">2.4</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<div id="outline-container-orgcdcfbc8" class="outline-3">
|
||||
<h3 id="orgcdcfbc8"><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
|
||||
electrons and nucleii.
|
||||
</p>
|
||||
|
||||
<p>
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
\]
|
||||
</p>
|
||||
|
||||
<p>
|
||||
where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
<div id="outline-container-orgcc69754" class="outline-4">
|
||||
<h4 id="orgcc69754"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
|
||||
<div id="outline-container-orgcbfe652" class="outline-4">
|
||||
<h4 id="orgcbfe652"><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>);
|
||||
</pre>
|
||||
@ -1316,10 +1579,10 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3fe1861" class="outline-4">
|
||||
<h4 id="org3fe1861"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org917ce9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<div id="outline-container-orgdd5f3a1" class="outline-4">
|
||||
<h4 id="orgdd5f3a1"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org50d142d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1451,9 +1714,9 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57816f6" class="outline-4">
|
||||
<h4 id="org57816f6"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div id="outline-container-org72da3c5" class="outline-4">
|
||||
<h4 id="org72da3c5"><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: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1472,6 +1735,218 @@ rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>,
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance_rescaled</span>[walk_num][nucl_num][elec_num];
|
||||
|
||||
rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled[0][0][0]));
|
||||
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
|
||||
// <span style="color: #b22222;">(1,1,1)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[0][0][0] - 0.9994721712909764) < 1.e-12);
|
||||
|
||||
// <span style="color: #b22222;">(1,2,1)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[0][1][0] - 0.9998448354439821) < 1.e-12);
|
||||
|
||||
// <span style="color: #b22222;">(2,1,1)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[0][0][1] - 0.9752498074577688) < 1.e-12);
|
||||
|
||||
// <span style="color: #b22222;">(1,1,2)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[1][0][0] - 0.9970444172399963) < 1.e-12);
|
||||
|
||||
// <span style="color: #b22222;">(1,2,2)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[1][1][0] - 0.9991586325813303) < 1.e-12);
|
||||
|
||||
// <span style="color: #b22222;">(2,1,2)</span>
|
||||
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[1][0][1] - 0.9584331688679852) < 1.e-12);
|
||||
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6b246b" class="outline-3">
|
||||
<h3 id="orge6b246b"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
needs to be perturbed with respect to the nuclear coordinates.
|
||||
This data is stored in the <code>en_distance_rescaled_deriv_e</code> tensor. The
|
||||
The first three elements of this three index tensor <code>[4][num][num]</code> gives the
|
||||
derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
|
||||
gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5fce423" class="outline-4">
|
||||
<h4 id="org5fce423"><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>);
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc62198" class="outline-4">
|
||||
<h4 id="orgdc62198"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org63388e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
|
||||
<col class="org-left" />
|
||||
</colgroup>
|
||||
<tbody>
|
||||
<tr>
|
||||
<td class="org-left">qmckl<sub>context</sub></td>
|
||||
<td class="org-left">context</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Global state</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">elec<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of electrons</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">nucl<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of nuclei</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>en</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">The factor for rescaled distances</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">int64<sub>t</sub></td>
|
||||
<td class="org-left">walk<sub>num</sub></td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Number of walkers</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">elec<sub>coord</sub>[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Electron coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">nucl<sub>coord</sub>[3][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">in</td>
|
||||
<td class="org-left">Nuclear coordinates</td>
|
||||
</tr>
|
||||
|
||||
<tr>
|
||||
<td class="org-left">double</td>
|
||||
<td class="org-left">en<sub>distance</sub><sub>rescaled</sub><sub>deriv</sub><sub>e</sub><sub>date</sub>[walk<sub>num</sub>][4][nucl<sub>num</sub>][elec<sub>num</sub>]</td>
|
||||
<td class="org-left">out</td>
|
||||
<td class="org-left">Electron-nucleus distance derivatives</td>
|
||||
</tr>
|
||||
</tbody>
|
||||
</table>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, </span><span style="color: #a020f0;">&</span>
|
||||
rescale_factor_kappa_en, walk_num, elec_coord, <span style="color: #a020f0;">&</span>
|
||||
nucl_coord, en_distance_rescaled_deriv_e) <span style="color: #a020f0;">&</span>
|
||||
<span style="color: #a020f0;">result</span>(info)
|
||||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||||
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_en</span>
|
||||
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(elec_num,3,walk_num)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
||||
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)</span>
|
||||
|
||||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (nucl_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
! <span style="color: #b22222;">TODO: comparison with 0</span>
|
||||
!<span style="color: #b22222;">if (rescale_factor_kappa_en <= 0) then</span>
|
||||
! <span style="color: #b22222;">info = QMCKL_INVALID_ARG_4</span>
|
||||
! <span style="color: #b22222;">return</span>
|
||||
!<span style="color: #b22222;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_5
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">do</span> k=1,walk_num
|
||||
info = qmckl_distance_rescaled_deriv_e(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
elec_coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
||||
nucl_coord, nucl_num, <span style="color: #a020f0;">&</span>
|
||||
en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en)
|
||||
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">exit</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
<span style="color: #a020f0;">end do</span>
|
||||
|
||||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_distance_rescaled_deriv_e_f</span>
|
||||
</pre>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11bc09a" class="outline-4">
|
||||
<h4 id="org11bc09a"><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>));
|
||||
|
||||
rc = qmckl_set_nucleus_num (context, nucl_num);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
|
||||
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_charge (context, charge);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord);
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
||||
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance_rescaled_deriv_e</span>[walk_num][4][nucl_num][elec_num];
|
||||
|
||||
rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_rescaled_deriv_e[0][0][0][0]));
|
||||
|
||||
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
||||
|
||||
// <span style="color: #b22222;">TODO: check exact values</span>
|
||||
@ -1503,7 +1978,7 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<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="#org1459f92">1. Decoding errors</a></li>
|
||||
<li><a href="#org51bb998">2. Data structure in context</a></li>
|
||||
<li><a href="#orgd440f1e">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org217baed">4. Get the error</a></li>
|
||||
<li><a href="#orgef0d05a">5. Failing</a></li>
|
||||
<li><a href="#org74ac0e5">1. Decoding errors</a></li>
|
||||
<li><a href="#orge0fc487">2. Data structure in context</a></li>
|
||||
<li><a href="#org06981fd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgdafb430">4. Get the error</a></li>
|
||||
<li><a href="#org434bf54">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1459f92" class="outline-2">
|
||||
<h2 id="org1459f92"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org74ac0e5" class="outline-2">
|
||||
<h2 id="org74ac0e5"><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-org51bb998" class="outline-2">
|
||||
<h2 id="org51bb998"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge0fc487" class="outline-2">
|
||||
<h2 id="orge0fc487"><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-orgd440f1e" class="outline-2">
|
||||
<h2 id="orgd440f1e"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org06981fd" class="outline-2">
|
||||
<h2 id="org06981fd"><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-org217baed" class="outline-2">
|
||||
<h2 id="org217baed"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgdafb430" class="outline-2">
|
||||
<h2 id="orgdafb430"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
@ -564,8 +564,8 @@ function name and message is mandatory.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef0d05a" class="outline-2">
|
||||
<h2 id="orgef0d05a"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org434bf54" class="outline-2">
|
||||
<h2 id="org434bf54"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -628,7 +628,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<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="#orgcb365d6">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org55af399">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org88f1f99">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org80e944b">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4f67244">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org0f15031">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb365d6" class="outline-2">
|
||||
<h2 id="orgcb365d6"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org80e944b" class="outline-2">
|
||||
<h2 id="org80e944b"><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-org55af399" class="outline-2">
|
||||
<h2 id="org55af399"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org4f67244" class="outline-2">
|
||||
<h2 id="org4f67244"><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-org88f1f99" class="outline-2">
|
||||
<h2 id="org88f1f99"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org0f15031" class="outline-2">
|
||||
<h2 id="org0f15031"><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: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<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="#orgc01dda6">1. Context</a>
|
||||
<li><a href="#orgde6704e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgaed8918">1.1. Data structure</a></li>
|
||||
<li><a href="#org8c117b0">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb4629c5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5cec61f">1.4. Test</a></li>
|
||||
<li><a href="#orgd135fe7">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaf03341">1.2. Access functions</a></li>
|
||||
<li><a href="#org5ca0afb">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5d9b395">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc9cee46">2. Computation</a>
|
||||
<li><a href="#org633b0ac">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9692b8c">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#orgc8f6f9d">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0e990cb">2.1.1. Get</a></li>
|
||||
<li><a href="#org80bb943">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc231714">2.1.3. Test</a></li>
|
||||
<li><a href="#org6a58a1c">2.1.1. Get</a></li>
|
||||
<li><a href="#org22223fe">2.1.2. Compute</a></li>
|
||||
<li><a href="#org4414643">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb4552ff">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgb8a4f85">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb2e5060">2.2.1. Get</a></li>
|
||||
<li><a href="#org4c549f9">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge142918">2.2.3. Test</a></li>
|
||||
<li><a href="#org407ba5b">2.2.1. Get</a></li>
|
||||
<li><a href="#orga6bbf7b">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgd0a1ae8">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2047737">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org124871b">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org154dbbe">2.3.1. Get</a></li>
|
||||
<li><a href="#orgbf3f4e6">2.3.2. Compute</a></li>
|
||||
<li><a href="#org562f509">2.3.3. Test</a></li>
|
||||
<li><a href="#org731e8e1">2.3.1. Get</a></li>
|
||||
<li><a href="#orge56c857">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgff75475">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-orgc01dda6" class="outline-2">
|
||||
<h2 id="orgc01dda6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgde6704e" class="outline-2">
|
||||
<h2 id="orgde6704e"><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-orgaed8918" class="outline-3">
|
||||
<h3 id="orgaed8918"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd135fe7" class="outline-3">
|
||||
<h3 id="orgd135fe7"><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-org8c117b0" class="outline-3">
|
||||
<h3 id="org8c117b0"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgaf03341" class="outline-3">
|
||||
<h3 id="orgaf03341"><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-orgb4629c5" class="outline-3">
|
||||
<h3 id="orgb4629c5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5ca0afb" class="outline-3">
|
||||
<h3 id="org5ca0afb"><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-org5cec61f" class="outline-3">
|
||||
<h3 id="org5cec61f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5d9b395" class="outline-3">
|
||||
<h3 id="org5d9b395"><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-orgc9cee46" class="outline-2">
|
||||
<h2 id="orgc9cee46"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org633b0ac" class="outline-2">
|
||||
<h2 id="org633b0ac"><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-org9692b8c" class="outline-3">
|
||||
<h3 id="org9692b8c"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-orgc8f6f9d" class="outline-3">
|
||||
<h3 id="orgc8f6f9d"><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-org0e990cb" class="outline-4">
|
||||
<h4 id="org0e990cb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org6a58a1c" class="outline-4">
|
||||
<h4 id="org6a58a1c"><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-org80bb943" class="outline-4">
|
||||
<h4 id="org80bb943"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org22223fe" class="outline-4">
|
||||
<h4 id="org22223fe"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org4fc24e1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfad18b8" 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-orgc231714" class="outline-4">
|
||||
<h4 id="orgc231714"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org4414643" class="outline-4">
|
||||
<h4 id="org4414643"><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-orgb4552ff" class="outline-3">
|
||||
<h3 id="orgb4552ff"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgb8a4f85" class="outline-3">
|
||||
<h3 id="orgb8a4f85"><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-orgb2e5060" class="outline-4">
|
||||
<h4 id="orgb2e5060"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org407ba5b" class="outline-4">
|
||||
<h4 id="org407ba5b"><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-org4c549f9" class="outline-4">
|
||||
<h4 id="org4c549f9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orga6bbf7b" class="outline-4">
|
||||
<h4 id="orga6bbf7b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org3fa8b7b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9a3ebb" 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-orge142918" class="outline-4">
|
||||
<h4 id="orge142918"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgd0a1ae8" class="outline-4">
|
||||
<h4 id="orgd0a1ae8"><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-org2047737" class="outline-3">
|
||||
<h3 id="org2047737"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org124871b" class="outline-3">
|
||||
<h3 id="org124871b"><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-org154dbbe" class="outline-4">
|
||||
<h4 id="org154dbbe"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org731e8e1" class="outline-4">
|
||||
<h4 id="org731e8e1"><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-orgbf3f4e6" class="outline-4">
|
||||
<h4 id="orgbf3f4e6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge56c857" class="outline-4">
|
||||
<h4 id="orge56c857"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org0e5f442" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45e3b7b" 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-org562f509" class="outline-4">
|
||||
<h4 id="org562f509"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgff75475" class="outline-4">
|
||||
<h4 id="orgff75475"><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: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<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="#orgfdc4b28">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org81de625">2. Precision</a></li>
|
||||
<li><a href="#orgdff8584">3. Range</a></li>
|
||||
<li><a href="#org277a6e1">4. Helper functions</a></li>
|
||||
<li><a href="#org8221179">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org95bd538">2. Precision</a></li>
|
||||
<li><a href="#orgc0f48e6">3. Range</a></li>
|
||||
<li><a href="#orged0d0e3">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdc4b28" class="outline-2">
|
||||
<h2 id="orgfdc4b28"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org8221179" class="outline-2">
|
||||
<h2 id="org8221179"><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="orgd30599c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcfbfdcb" 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-org81de625" class="outline-2">
|
||||
<h2 id="org81de625"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org95bd538" class="outline-2">
|
||||
<h2 id="org95bd538"><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-orgdff8584" class="outline-2">
|
||||
<h2 id="orgdff8584"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgc0f48e6" class="outline-2">
|
||||
<h2 id="orgc0f48e6"><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-org277a6e1" class="outline-2">
|
||||
<h2 id="org277a6e1"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orged0d0e3" class="outline-2">
|
||||
<h2 id="orged0d0e3"><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: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
@ -233,20 +233,20 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org188f59d">1. CHBrClF</a>
|
||||
<li><a href="#org6e7d363">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org348d01a">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org04fe098">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org4c752e8">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||
<li><a href="#orgd8d1587">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgcc68c5e">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0cbbe08">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org788f773">1.3. <span class="todo TODO">TODO</span> Molecular orbitals</a></li>
|
||||
<li><a href="#org3b9e449">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org188f59d" class="outline-2">
|
||||
<h2 id="org188f59d"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org6e7d363" class="outline-2">
|
||||
<h2 id="org6e7d363"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
@ -330,8 +330,8 @@ and with a high maximum angular momentum.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org348d01a" class="outline-3">
|
||||
<h3 id="org348d01a"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgcc68c5e" class="outline-3">
|
||||
<h3 id="orgcc68c5e"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
@ -361,8 +361,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org04fe098" class="outline-3">
|
||||
<h3 id="org04fe098"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org0cbbe08" class="outline-3">
|
||||
<h3 id="org0cbbe08"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
@ -1175,11 +1175,11 @@ F 1
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c752e8" class="outline-3">
|
||||
<h3 id="org4c752e8"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org788f773" class="outline-3">
|
||||
<h3 id="org788f773"><span class="section-number-3">1.3</span> <span class="todo TODO">TODO</span> Molecular orbitals</h3>
|
||||
</div>
|
||||
<div id="outline-container-orgd8d1587" class="outline-3">
|
||||
<h3 id="orgd8d1587"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org3b9e449" class="outline-3">
|
||||
<h3 id="org3b9e449"><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.
|
||||
@ -1339,7 +1339,7 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</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>
|
||||
<!-- 2021-06-22 Tue 21:34 -->
|
||||
<!-- 2021-06-23 Wed 07:11 -->
|
||||
<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="#org1f68926">1. Matrix operations</a>
|
||||
<li><a href="#org7a4e0b6">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org12ea018">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org1338f5e">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8a34f18">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org8b4a8e5">1.1.2. C header</a></li>
|
||||
<li><a href="#org8ad5788">1.1.3. Source</a></li>
|
||||
<li><a href="#orgc3d8cbb">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org06e2bbe">1.1.2. C header</a></li>
|
||||
<li><a href="#orga7a5663">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-org1f68926" class="outline-2">
|
||||
<h2 id="org1f68926"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org7a4e0b6" class="outline-2">
|
||||
<h2 id="org7a4e0b6"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org12ea018" class="outline-3">
|
||||
<h3 id="org12ea018"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org1338f5e" class="outline-3">
|
||||
<h3 id="org1338f5e"><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="orgfacbf0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74da88f" 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-org8a34f18" class="outline-4">
|
||||
<h4 id="org8a34f18"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc3d8cbb" class="outline-4">
|
||||
<h4 id="orgc3d8cbb"><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-org8b4a8e5" class="outline-4">
|
||||
<h4 id="org8b4a8e5"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org06e2bbe" class="outline-4">
|
||||
<h4 id="org06e2bbe"><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-org8ad5788" class="outline-4">
|
||||
<h4 id="org8ad5788"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga7a5663" class="outline-4">
|
||||
<h4 id="orga7a5663"><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: 2021-06-22 Tue 21:34</p>
|
||||
<p class="date">Created: 2021-06-23 Wed 07:11</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user