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Deploying to gh-pages from @ TREX-CoE/qmckl@1539a40dfe 🚀
This commit is contained in:
scemama
parent
cbd6bb6669
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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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<!-- 2022-01-06 Thu 18:07 -->
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<!-- 2022-01-08 Sat 14:20 -->
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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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@ -361,7 +361,7 @@ 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: 2022-01-06 Thu 18:07</p>
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<p class="date">Created: 2022-01-08 Sat 14:20</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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@ -1 +0,0 @@
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README.html
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1
index.html
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1
index.html
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<meta http-equiv="refresh" content="0;URL=README.html">
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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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||||
<!-- 2022-01-06 Thu 18:07 -->
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<!-- 2022-01-08 Sat 14:20 -->
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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="#org6d50c3f">1. Using QMCkl</a></li>
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<li><a href="#orgb94a942">2. Developing in QMCkl</a>
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<li><a href="#org0d2ba34">1. Using QMCkl</a></li>
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||||
<li><a href="#org5bf5407">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org0185091">2.1. Literate programming</a></li>
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<li><a href="#org71ca365">2.2. Source code editing</a></li>
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||||
<li><a href="#orga02594f">2.3. Choice of the programming language</a></li>
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<li><a href="#org335558f">2.4. Coding rules</a></li>
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<li><a href="#orgf891b21">2.5. Design of the library</a></li>
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<li><a href="#org23d3e39">2.6. Naming conventions</a></li>
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<li><a href="#orgb43169d">2.7. Application programming interface</a></li>
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<li><a href="#org8797b10">2.8. Global state</a></li>
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<li><a href="#orgb499674">2.9. Headers</a></li>
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<li><a href="#orgd3d4ae7">2.10. Low-level functions</a></li>
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<li><a href="#org9cdf4c2">2.11. High-level functions</a></li>
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<li><a href="#org8582d1f">2.12. Numerical precision</a></li>
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<li><a href="#org256f744">2.13. Algorithms</a></li>
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||||
<li><a href="#org8ed985c">2.1. Literate programming</a></li>
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<li><a href="#org4b81575">2.2. Source code editing</a></li>
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<li><a href="#org6030cc7">2.3. Choice of the programming language</a></li>
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<li><a href="#org44422f0">2.4. Coding rules</a></li>
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<li><a href="#orge734016">2.5. Design of the library</a></li>
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<li><a href="#orgca85304">2.6. Naming conventions</a></li>
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<li><a href="#org6cbbbaa">2.7. Application programming interface</a></li>
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<li><a href="#org2c98aa3">2.8. Global state</a></li>
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<li><a href="#orgf7d51e3">2.9. Headers</a></li>
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<li><a href="#org79a989e">2.10. Low-level functions</a></li>
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<li><a href="#orgf9e5f1e">2.11. High-level functions</a></li>
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<li><a href="#org3bcf714">2.12. Numerical precision</a></li>
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<li><a href="#org9cc4891">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-org6d50c3f" class="outline-2">
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<h2 id="org6d50c3f"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org0d2ba34" class="outline-2">
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<h2 id="org0d2ba34"><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-orgb94a942" class="outline-2">
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<h2 id="orgb94a942"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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||||
<div id="outline-container-org5bf5407" class="outline-2">
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<h2 id="org5bf5407"><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-org0185091" class="outline-3">
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<h3 id="org0185091"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org8ed985c" class="outline-3">
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<h3 id="org8ed985c"><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-org71ca365" class="outline-3">
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<h3 id="org71ca365"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org4b81575" class="outline-3">
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<h3 id="org4b81575"><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-orga02594f" class="outline-3">
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<h3 id="orga02594f"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org6030cc7" class="outline-3">
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<h3 id="org6030cc7"><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-org335558f" class="outline-3">
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<h3 id="org335558f"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-org44422f0" class="outline-3">
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<h3 id="org44422f0"><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-orgf891b21" class="outline-3">
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<h3 id="orgf891b21"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orge734016" class="outline-3">
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<h3 id="orge734016"><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-org23d3e39" class="outline-3">
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<h3 id="org23d3e39"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-orgca85304" class="outline-3">
|
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<h3 id="orgca85304"><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-orgb43169d" class="outline-3">
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<h3 id="orgb43169d"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org6cbbbaa" class="outline-3">
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<h3 id="org6cbbbaa"><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-org8797b10" class="outline-3">
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||||
<h3 id="org8797b10"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-org2c98aa3" class="outline-3">
|
||||
<h3 id="org2c98aa3"><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="org568c381">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org1109f32">=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-orgb499674" class="outline-3">
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||||
<h3 id="orgb499674"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-orgf7d51e3" class="outline-3">
|
||||
<h3 id="orgf7d51e3"><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-orgd3d4ae7" class="outline-3">
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<h3 id="orgd3d4ae7"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org79a989e" class="outline-3">
|
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<h3 id="org79a989e"><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="#org568c381"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org1109f32"><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-org9cdf4c2" class="outline-3">
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<h3 id="org9cdf4c2"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orgf9e5f1e" class="outline-3">
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<h3 id="orgf9e5f1e"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div class="outline-text-3" id="text-2-11">
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<p>
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High-level functions are at the top of the function call tree.
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@ -747,20 +747,20 @@ temporary storage, to simplify the use of accelerators.
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<p>
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The high-level functions should be pure, unless the introduction
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of non-purity is justified. All the side effects should be made in
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the <a href="#org568c381"><code>context</code></a> variable.
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the <a href="#org1109f32"><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-org8582d1f" class="outline-3">
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<h3 id="org8582d1f"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
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<div id="outline-container-org3bcf714" class="outline-3">
|
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<h3 id="org3bcf714"><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>
|
||||
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
|
||||
functions will use the precision specified in the <a href="#org568c381"><code>context</code></a>
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functions will use the precision specified in the <a href="#org1109f32"><code>context</code></a>
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variable.
|
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</p>
|
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@ -830,8 +830,8 @@ following points :
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</div>
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</div>
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<div id="outline-container-org256f744" class="outline-3">
|
||||
<h3 id="org256f744"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-org9cc4891" class="outline-3">
|
||||
<h3 id="org9cc4891"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
|
|
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
150
qmckl_ao.html
150
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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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<!-- 2022-01-06 Thu 18:07 -->
|
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<!-- 2022-01-08 Sat 14:20 -->
|
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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" />
|
||||
<title>Atomic Orbitals</title>
|
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@ -333,53 +333,53 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4513c56">1. Introduction</a></li>
|
||||
<li><a href="#org94d1346">2. Context</a>
|
||||
<li><a href="#org149b1bb">1. Introduction</a></li>
|
||||
<li><a href="#org480d578">2. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org706ef2c">2.1. Constant data</a>
|
||||
<li><a href="#orgf9d19d3">2.1. Constant data</a>
|
||||
<ul>
|
||||
<li><a href="#org38bcfac">2.1.1. Initialization functions</a>
|
||||
<li><a href="#org607a90e">2.1.1. Initialization functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6a597d2">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#orgc7dba89">2.1.1.2. Fortran interface</a></li>
|
||||
<li><a href="#org89ecfa9">2.1.1.1. C interface</a></li>
|
||||
<li><a href="#org78d6897">2.1.1.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org79d1b5e">2.1.2. Access functions</a>
|
||||
<li><a href="#org8d0a511">2.1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org4cd3cc2">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org232c089">2.1.2.2. Fortran interface</a></li>
|
||||
<li><a href="#org2292a70">2.1.2.1. C interface</a></li>
|
||||
<li><a href="#org20257f5">2.1.2.2. Fortran interface</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb2cfbce">2.2. Computed data</a>
|
||||
<li><a href="#orgcb32fd7">2.2. Computed data</a>
|
||||
<ul>
|
||||
<li><a href="#org99446f2">2.2.1. After initialization</a></li>
|
||||
<li><a href="#org0f03de6">2.2.2. Access functions</a></li>
|
||||
<li><a href="#org9dbf8ed">2.2.1. After initialization</a></li>
|
||||
<li><a href="#orgc5f9112">2.2.2. Access functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org119457f">3. Radial part</a>
|
||||
<li><a href="#org9698ae1">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org2be9327">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orga5af56b">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org9ff5928">3.3. Computation of shells</a></li>
|
||||
<li><a href="#org5cb7e64">3.1. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org6ca8741">3.2. Computation of primitives</a></li>
|
||||
<li><a href="#org8036678">3.3. Computation of shells</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org46b34a4">4. Polynomial part</a>
|
||||
<li><a href="#orgb3cb478">4. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org33d74a6">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#orge1a9a41">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
<li><a href="#org8744402">4.1. General functions for Powers of \(x-X_i\)</a></li>
|
||||
<li><a href="#org0552987">4.2. General functions for Value, Gradient and Laplacian of a polynomial</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47a41b4">5. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#org67ebae3">5. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4513c56" class="outline-2">
|
||||
<h2 id="org4513c56"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div id="outline-container-org149b1bb" class="outline-2">
|
||||
<h2 id="org149b1bb"><span class="section-number-2">1</span> Introduction</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The atomic basis set is defined as a list of shells. Each shell \(s\) is
|
||||
|
|
@ -432,19 +432,19 @@ gradients and Laplacian of the atomic basis functions.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org94d1346" class="outline-2">
|
||||
<h2 id="org94d1346"><span class="section-number-2">2</span> Context</h2>
|
||||
<div id="outline-container-org480d578" class="outline-2">
|
||||
<h2 id="org480d578"><span class="section-number-2">2</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org706ef2c" class="outline-3">
|
||||
<h3 id="org706ef2c"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div id="outline-container-orgf9d19d3" class="outline-3">
|
||||
<h3 id="orgf9d19d3"><span class="section-number-3">2.1</span> Constant data</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The following arrays are stored in the context, and need to be set
|
||||
when initializing the library:
|
||||
</p>
|
||||
|
||||
<table id="org9abd146" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf2c3cf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -618,7 +618,7 @@ calling the functions:
|
|||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org4dd4194"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="orgabd2a94"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$);
|
||||
|
||||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_$V$</span> ( <span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
|
|
@ -655,7 +655,7 @@ For array variables, use the rule:
|
|||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-C" id="org47d3c91"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<pre class="src src-C" id="org6250504"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_ao_basis_$V$</span> ( <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||||
<span style="color: #a020f0;">const</span> $type_of_V$ $V$,
|
||||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||||
|
||||
|
|
@ -693,17 +693,17 @@ For array variables, use the rule:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38bcfac" class="outline-4">
|
||||
<h4 id="org38bcfac"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div id="outline-container-org607a90e" class="outline-4">
|
||||
<h4 id="org607a90e"><span class="section-number-4">2.1.1</span> Initialization functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org94d1346">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org480d578">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a597d2" class="outline-5">
|
||||
<h5 id="org6a597d2"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div id="outline-container-org89ecfa9" class="outline-5">
|
||||
<h5 id="org89ecfa9"><span class="section-number-5">2.1.1.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-1">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
|
|
@ -827,8 +827,8 @@ called.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7dba89" class="outline-5">
|
||||
<h5 id="orgc7dba89"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org78d6897" class="outline-5">
|
||||
<h5 id="org78d6897"><span class="section-number-5">2.1.1.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
|
|
@ -1011,17 +1011,17 @@ called.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org79d1b5e" class="outline-4">
|
||||
<h4 id="org79d1b5e"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div id="outline-container-org8d0a511" class="outline-4">
|
||||
<h4 id="org8d0a511"><span class="section-number-4">2.1.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<p>
|
||||
<code>size_max</code> is the dimension of the input array, which should be
|
||||
equal of larger than the value given in the table of section <a href="#org94d1346">2</a>.
|
||||
equal of larger than the value given in the table of section <a href="#org480d578">2</a>.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cd3cc2" class="outline-5">
|
||||
<h5 id="org4cd3cc2"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div id="outline-container-org2292a70" class="outline-5">
|
||||
<h5 id="org2292a70"><span class="section-number-5">2.1.2.1</span> C interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
|
|
@ -1143,8 +1143,8 @@ function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org232c089" class="outline-5">
|
||||
<h5 id="org232c089"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div id="outline-container-org20257f5" class="outline-5">
|
||||
<h5 id="org20257f5"><span class="section-number-5">2.1.2.2</span> Fortran interface</h5>
|
||||
<div class="outline-text-5" id="text-2-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
||||
|
|
@ -1328,8 +1328,8 @@ function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2cfbce" class="outline-3">
|
||||
<h3 id="orgb2cfbce"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div id="outline-container-orgcb32fd7" class="outline-3">
|
||||
<h3 id="orgcb32fd7"><span class="section-number-3">2.2</span> Computed data</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The following data is computed as described in the next sections:
|
||||
|
|
@ -1393,8 +1393,8 @@ The following data is computed as described in the next sections:
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org99446f2" class="outline-4">
|
||||
<h4 id="org99446f2"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div id="outline-container-org9dbf8ed" class="outline-4">
|
||||
<h4 id="org9dbf8ed"><span class="section-number-4">2.2.1</span> After initialization</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<p>
|
||||
When the basis set is completely entered, extra data structures may be
|
||||
|
|
@ -1408,8 +1408,8 @@ the context.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f03de6" class="outline-4">
|
||||
<h4 id="org0f03de6"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div id="outline-container-orgc5f9112" class="outline-4">
|
||||
<h4 id="orgc5f9112"><span class="section-number-4">2.2.2</span> Access functions</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
||||
|
|
@ -1422,7 +1422,7 @@ the context.
|
|||
<p>
|
||||
Returns the array of values, gradients an Laplacian of primitive
|
||||
basis functions evaluated at the current coordinates.
|
||||
See section <a href="#orga5af56b">3.2</a>.
|
||||
See section <a href="#org6ca8741">3.2</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
|
@ -1435,7 +1435,7 @@ See section <a href="#orga5af56b">3.2</a>.
|
|||
|
||||
<p>
|
||||
Returns the array of values, gradients an Laplacian of contracted shells
|
||||
evaluated at the current coordinates. See section <a href="#org9ff5928">3.3</a>.
|
||||
evaluated at the current coordinates. See section <a href="#org8036678">3.3</a>.
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
|
|
@ -1449,19 +1449,19 @@ evaluated at the current coordinates. See section <a href="#org9ff5928">3.3</a>.
|
|||
<p>
|
||||
Returns the array of values, gradients an Laplacian of the atomic orbitals
|
||||
evaluated at the current coordinates.
|
||||
See section <a href="#org47a41b4">5</a>.
|
||||
See section <a href="#org67ebae3">5</a>.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org119457f" class="outline-2">
|
||||
<h2 id="org119457f"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org9698ae1" class="outline-2">
|
||||
<h2 id="org9698ae1"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2be9327" class="outline-3">
|
||||
<h3 id="org2be9327"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org5cb7e64" class="outline-3">
|
||||
<h3 id="org5cb7e64"><span class="section-number-3">3.1</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
|
|
@ -1632,10 +1632,10 @@ Requirements:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5af56b" class="outline-3">
|
||||
<h3 id="orga5af56b"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org6ca8741" class="outline-3">
|
||||
<h3 id="org6ca8741"><span class="section-number-3">3.2</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<table id="org2504aef" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb25bab2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1794,10 +1794,10 @@ Requirements:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ff5928" class="outline-3">
|
||||
<h3 id="org9ff5928"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div id="outline-container-org8036678" class="outline-3">
|
||||
<h3 id="org8036678"><span class="section-number-3">3.3</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-3-3">
|
||||
<table id="org50c0f3b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5cf8b50" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2036,8 +2036,8 @@ Requirements:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46b34a4" class="outline-2">
|
||||
<h2 id="org46b34a4"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgb3cb478" class="outline-2">
|
||||
<h2 id="orgb3cb478"><span class="section-number-2">4</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
|
|
@ -2057,8 +2057,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
|||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33d74a6" class="outline-3">
|
||||
<h3 id="org33d74a6"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org8744402" class="outline-3">
|
||||
<h3 id="org8744402"><span class="section-number-3">4.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
|
|
@ -2070,7 +2070,7 @@ the \(n\) points:
|
|||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org226871f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga6074a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2208,8 +2208,8 @@ Requirements:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1a9a41" class="outline-3">
|
||||
<h3 id="orge1a9a41"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org0552987" class="outline-3">
|
||||
<h3 id="org0552987"><span class="section-number-3">4.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-4-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
|
|
@ -2254,7 +2254,7 @@ Laplacians at a given point in space, of all polynomials with an
|
|||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgb3c2e00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org45f24b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2514,10 +2514,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47a41b4" class="outline-2">
|
||||
<h2 id="org47a41b4"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org67ebae3" class="outline-2">
|
||||
<h2 id="org67ebae3"><span class="section-number-2">5</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<table id="org026af4d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge04ce90" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2795,7 +2795,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
|
|
@ -333,22 +333,22 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org1164515">1. Matrix operations</a>
|
||||
<li><a href="#org2441856">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org49528a5">1.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#org64f2c07">1.2. <code>qmckl_adjugate</code></a></li>
|
||||
<li><a href="#orgb434b3c">1.1. <code>qmckl_dgemm</code></a></li>
|
||||
<li><a href="#orgbd53465">1.2. <code>qmckl_adjugate</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1164515" class="outline-2">
|
||||
<h2 id="org1164515"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org2441856" class="outline-2">
|
||||
<h2 id="org2441856"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org49528a5" class="outline-3">
|
||||
<h3 id="org49528a5"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgb434b3c" class="outline-3">
|
||||
<h3 id="orgb434b3c"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Matrix multiplication:
|
||||
|
|
@ -360,7 +360,7 @@ Matrix multiplication:
|
|||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgf97a874" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org798334b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -580,8 +580,8 @@ Requirements:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64f2c07" class="outline-3">
|
||||
<h3 id="org64f2c07"><span class="section-number-3">1.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orgbd53465" class="outline-3">
|
||||
<h3 id="orgbd53465"><span class="section-number-3">1.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Given a matrix \(\mathbf{A}\), the adjugate matrix
|
||||
|
|
@ -599,7 +599,7 @@ of \(\mathbf{A}\).
|
|||
See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wikipedia.org/wiki/Adjugate_matrix</a>
|
||||
</p>
|
||||
|
||||
<table id="orgbfe8e07" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org82ea90c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -855,7 +855,7 @@ determinant with the inverse:
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:07 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<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="#orgc5c4511">1. Context handling</a>
|
||||
<li><a href="#orgb2c2ef9">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org505147a">1.1. Data structure</a></li>
|
||||
<li><a href="#org1d683a5">1.2. Creation</a></li>
|
||||
<li><a href="#org6c44aea">1.3. Locking</a></li>
|
||||
<li><a href="#orgdb3a685">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgacde0f9">1.5. Destroy</a></li>
|
||||
<li><a href="#org419abf0">1.1. Data structure</a></li>
|
||||
<li><a href="#org2f6d8f0">1.2. Creation</a></li>
|
||||
<li><a href="#org454a393">1.3. Locking</a></li>
|
||||
<li><a href="#org3843075">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgeb59905">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc5c4511" class="outline-2">
|
||||
<h2 id="orgc5c4511"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgb2c2ef9" class="outline-2">
|
||||
<h2 id="orgb2c2ef9"><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="org8a9a4c2"><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="org1d29f9c"><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-org505147a" class="outline-3">
|
||||
<h3 id="org505147a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org419abf0" class="outline-3">
|
||||
<h3 id="org419abf0"><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="#org1d683a5">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgacde0f9">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgdb3a685">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org2f6d8f0">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgeb59905">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org3843075">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-org1d683a5" class="outline-3">
|
||||
<h3 id="org1d683a5"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org2f6d8f0" class="outline-3">
|
||||
<h3 id="org2f6d8f0"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
|
|
@ -508,8 +508,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6c44aea" class="outline-3">
|
||||
<h3 id="org6c44aea"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org454a393" class="outline-3">
|
||||
<h3 id="org454a393"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
|
|
@ -554,8 +554,8 @@ number of times the thread has locked it is saved in the
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb3a685" class="outline-3">
|
||||
<h3 id="orgdb3a685"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org3843075" class="outline-3">
|
||||
<h3 id="org3843075"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
|
|
@ -603,8 +603,8 @@ number of times the thread has locked it is saved in the
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgacde0f9" class="outline-3">
|
||||
<h3 id="orgacde0f9"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgeb59905" class="outline-3">
|
||||
<h3 id="orgeb59905"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
|
|
@ -658,7 +658,7 @@ It frees the context, and returns the previous context.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:07 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
|
|
@ -311,32 +311,32 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9af8e22">1. Context</a>
|
||||
<li><a href="#orgbd61100">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6340a76">1.1. Data structure</a></li>
|
||||
<li><a href="#org746805e">1.2. Access functions</a></li>
|
||||
<li><a href="#org8b3dd01">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3b9d05a">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org9ff7c9c">1.5. Test</a></li>
|
||||
<li><a href="#org3d5615a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb9c0936">1.2. Access functions</a></li>
|
||||
<li><a href="#org3f5ec0d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgffca31e">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org9f1c975">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd40725e">2. Computation</a>
|
||||
<li><a href="#org9c01e87">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgf75c424">2.1. Determinant matrix</a>
|
||||
<li><a href="#org7274c9d">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org64f7185">2.1.1. Get</a></li>
|
||||
<li><a href="#orga8c2fa7">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb1c2799">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#orga3c5dc0">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org7c3c91e">2.1.5. Test</a></li>
|
||||
<li><a href="#orgb8bf0e0">2.1.1. Get</a></li>
|
||||
<li><a href="#org55b1d4f">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3a8dd6d">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9cfdd1a">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org520ce9b">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgebb01dd">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org8887002">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org7922f82">2.2.1. Get</a></li>
|
||||
<li><a href="#org47d2e23">2.2.2. Provide</a></li>
|
||||
<li><a href="#org03b6aa3">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org962c60c">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgb0fb98c">2.2.1. Get</a></li>
|
||||
<li><a href="#org04cbf88">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgda6c905">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgccd62d9">2.2.4. Compute beta</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -345,8 +345,8 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9af8e22" class="outline-2">
|
||||
<h2 id="org9af8e22"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbd61100" class="outline-2">
|
||||
<h2 id="orgbd61100"><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:
|
||||
|
|
@ -528,8 +528,8 @@ Computed data:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6340a76" class="outline-3">
|
||||
<h3 id="org6340a76"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3d5615a" class="outline-3">
|
||||
<h3 id="org3d5615a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
|
|
@ -598,8 +598,8 @@ this mechanism.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org746805e" class="outline-3">
|
||||
<h3 id="org746805e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgb9c0936" class="outline-3">
|
||||
<h3 id="orgb9c0936"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
|
|
@ -613,8 +613,8 @@ function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b3dd01" class="outline-3">
|
||||
<h3 id="org8b3dd01"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3f5ec0d" class="outline-3">
|
||||
<h3 id="org3f5ec0d"><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
|
||||
|
|
@ -638,24 +638,24 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b9d05a" class="outline-3">
|
||||
<h3 id="org3b9d05a"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orgffca31e" class="outline-3">
|
||||
<h3 id="orgffca31e"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org9ff7c9c" class="outline-3">
|
||||
<h3 id="org9ff7c9c"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org9f1c975" class="outline-3">
|
||||
<h3 id="org9f1c975"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd40725e" class="outline-2">
|
||||
<h2 id="orgd40725e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9c01e87" class="outline-2">
|
||||
<h2 id="org9c01e87"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgf75c424" class="outline-3">
|
||||
<h3 id="orgf75c424"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-org7274c9d" class="outline-3">
|
||||
<h3 id="org7274c9d"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64f7185" class="outline-4">
|
||||
<h4 id="org64f7185"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb8bf0e0" class="outline-4">
|
||||
<h4 id="orgb8bf0e0"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
|
|
@ -665,14 +665,14 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8c2fa7" class="outline-4">
|
||||
<h4 id="orga8c2fa7"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org55b1d4f" class="outline-4">
|
||||
<h4 id="org55b1d4f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb1c2799" class="outline-4">
|
||||
<h4 id="orgb1c2799"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3a8dd6d" class="outline-4">
|
||||
<h4 id="org3a8dd6d"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orga46d4f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org36a1951" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -846,10 +846,10 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3c5dc0" class="outline-4">
|
||||
<h4 id="orga3c5dc0"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org9cfdd1a" class="outline-4">
|
||||
<h4 id="org9cfdd1a"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org8ad3135" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac7a785" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c3c91e" class="outline-4">
|
||||
<h4 id="org7c3c91e"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-org520ce9b" class="outline-4">
|
||||
<h4 id="org520ce9b"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgebb01dd" class="outline-3">
|
||||
<h3 id="orgebb01dd"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org8887002" class="outline-3">
|
||||
<h3 id="org8887002"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7922f82" class="outline-4">
|
||||
<h4 id="org7922f82"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgb0fb98c" class="outline-4">
|
||||
<h4 id="orgb0fb98c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
|
|
@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org47d2e23" class="outline-4">
|
||||
<h4 id="org47d2e23"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org04cbf88" class="outline-4">
|
||||
<h4 id="org04cbf88"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org03b6aa3" class="outline-4">
|
||||
<h4 id="org03b6aa3"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgda6c905" class="outline-4">
|
||||
<h4 id="orgda6c905"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org7ad6f6c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org02e4d0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org962c60c" class="outline-4">
|
||||
<h4 id="org962c60c"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgccd62d9" class="outline-4">
|
||||
<h4 id="orgccd62d9"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org1c3aa78" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org602fc0c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:07 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<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>
|
||||
|
|
@ -333,54 +333,54 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgd5d25bf">1. Squared distance</a>
|
||||
<li><a href="#orgcd8eafb">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org1be44b6">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgc897f27">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgffabdcd">1.1.1. Performance</a></li>
|
||||
<li><a href="#orgadf1c61">1.1.1. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org463dcf9">2. Distance</a>
|
||||
<li><a href="#org66e7cd6">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgff9cd1e">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgd559537">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgce3a216">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org08b2d95">2.1.2. C header</a></li>
|
||||
<li><a href="#org0d19c90">2.1.3. Source</a></li>
|
||||
<li><a href="#org5149755">2.1.4. Performance</a></li>
|
||||
<li><a href="#org51aed57">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc248f65">2.1.2. C header</a></li>
|
||||
<li><a href="#org0e900ce">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc14efa6">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org443f935">3. Rescaled Distance</a>
|
||||
<li><a href="#org9b30c04">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org109a840">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org79f19d1">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfbdc4a3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org2f80854">3.1.2. C header</a></li>
|
||||
<li><a href="#org9faef12">3.1.3. Source</a></li>
|
||||
<li><a href="#org6d5f2bb">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgd4679b5">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgce2c320">3.1.2. C header</a></li>
|
||||
<li><a href="#org081fe2e">3.1.3. Source</a></li>
|
||||
<li><a href="#org2cdba0d">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgae46ba9">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#org2a78420">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org3a8a480">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
<li><a href="#org7ce8ae3">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd5d25bf" class="outline-2">
|
||||
<h2 id="orgd5d25bf"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgcd8eafb" class="outline-2">
|
||||
<h2 id="orgcd8eafb"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org1be44b6" class="outline-3">
|
||||
<h3 id="org1be44b6"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgc897f27" class="outline-3">
|
||||
<h3 id="orgc897f27"><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
|
||||
|
|
@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
|
|||
\]
|
||||
</p>
|
||||
|
||||
<table id="org5eb2965" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb2190c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -659,8 +659,8 @@ Requirements:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffabdcd" class="outline-4">
|
||||
<h4 id="orgffabdcd"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div id="outline-container-orgadf1c61" class="outline-4">
|
||||
<h4 id="orgadf1c61"><span class="section-number-4">1.1.1</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
|
|
@ -670,12 +670,12 @@ transposed.
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org463dcf9" class="outline-2">
|
||||
<h2 id="org463dcf9"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org66e7cd6" class="outline-2">
|
||||
<h2 id="org66e7cd6"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgff9cd1e" class="outline-3">
|
||||
<h3 id="orgff9cd1e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgd559537" class="outline-3">
|
||||
<h3 id="orgd559537"><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
|
||||
|
|
@ -693,7 +693,7 @@ 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="org5ca8374" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcde5fbe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -794,8 +794,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce3a216" class="outline-4">
|
||||
<h4 id="orgce3a216"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org51aed57" class="outline-4">
|
||||
<h4 id="org51aed57"><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>
|
||||
|
|
@ -813,8 +813,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08b2d95" class="outline-4">
|
||||
<h4 id="org08b2d95"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc248f65" class="outline-4">
|
||||
<h4 id="orgc248f65"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
|
|
@ -834,8 +834,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0d19c90" class="outline-4">
|
||||
<h4 id="org0d19c90"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org0e900ce" class="outline-4">
|
||||
<h4 id="org0e900ce"><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>
|
||||
|
|
@ -1002,8 +1002,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5149755" class="outline-4">
|
||||
<h4 id="org5149755"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc14efa6" class="outline-4">
|
||||
<h4 id="orgc14efa6"><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.
|
||||
|
|
@ -1013,12 +1013,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org443f935" class="outline-2">
|
||||
<h2 id="org443f935"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org9b30c04" class="outline-2">
|
||||
<h2 id="org9b30c04"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org109a840" class="outline-3">
|
||||
<h3 id="org109a840"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org79f19d1" class="outline-3">
|
||||
<h3 id="org79f19d1"><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
|
||||
|
|
@ -1036,7 +1036,7 @@ 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="org73470b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbcaf63" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1144,8 +1144,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfbdc4a3" class="outline-4">
|
||||
<h4 id="orgfbdc4a3"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd4679b5" class="outline-4">
|
||||
<h4 id="orgd4679b5"><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>
|
||||
|
|
@ -1163,8 +1163,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f80854" class="outline-4">
|
||||
<h4 id="org2f80854"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgce2c320" class="outline-4">
|
||||
<h4 id="orgce2c320"><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> (
|
||||
|
|
@ -1185,8 +1185,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9faef12" class="outline-4">
|
||||
<h4 id="org9faef12"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org081fe2e" class="outline-4">
|
||||
<h4 id="org081fe2e"><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>
|
||||
|
|
@ -1356,8 +1356,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d5f2bb" class="outline-4">
|
||||
<h4 id="org6d5f2bb"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2cdba0d" class="outline-4">
|
||||
<h4 id="org2cdba0d"><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.
|
||||
|
|
@ -1366,12 +1366,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgae46ba9" class="outline-2">
|
||||
<h2 id="orgae46ba9"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-org2a78420" class="outline-2">
|
||||
<h2 id="org2a78420"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org3a8a480" class="outline-3">
|
||||
<h3 id="org3a8a480"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org7ce8ae3" class="outline-3">
|
||||
<h3 id="org7ce8ae3"><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
|
||||
|
|
@ -1438,7 +1438,7 @@ 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="org4aa2772" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org875f033" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1776,7 +1776,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
|
|
@ -333,77 +333,77 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6c3571d">1. Context</a>
|
||||
<li><a href="#org479c6c4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org3302770">1.1. Data structure</a></li>
|
||||
<li><a href="#org8809252">1.2. Access functions</a>
|
||||
<li><a href="#orgb7dc373">1.1. Data structure</a></li>
|
||||
<li><a href="#org61fc619">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org354c367">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc290187">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orge9432ac">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org9287bc4">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org675e02c">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org018b0ae">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#orgbe1eea4">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orga538237">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org660a4ff">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6a480e0">1.4. Test</a></li>
|
||||
<li><a href="#org1709b1c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org47f5dfe">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5664590">2. Computation</a>
|
||||
<li><a href="#org554e30d">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgdd880d4">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org463b0dc">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgcda0182">2.1.1. Get</a></li>
|
||||
<li><a href="#org4e92920">2.1.2. Compute</a></li>
|
||||
<li><a href="#org00550d1">2.1.3. Test</a></li>
|
||||
<li><a href="#org1414512">2.1.1. Get</a></li>
|
||||
<li><a href="#org22a8b84">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1550efe">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf633f9e">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org02993f2">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd41de19">2.2.1. Get</a></li>
|
||||
<li><a href="#org39de759">2.2.2. Compute</a></li>
|
||||
<li><a href="#org93468d7">2.2.3. Test</a></li>
|
||||
<li><a href="#orga3edddd">2.2.1. Get</a></li>
|
||||
<li><a href="#org57bdb67">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgeb6ffcc">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75902cf">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orga56fb1b">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgb4cf20f">2.3.1. Get</a></li>
|
||||
<li><a href="#org93e31e4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org277c3cf">2.3.3. Test</a></li>
|
||||
<li><a href="#org2539944">2.3.1. Get</a></li>
|
||||
<li><a href="#org3081c53">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga56c609">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1f139fc">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orge4ecc17">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orge815368">2.4.1. Get</a></li>
|
||||
<li><a href="#org6ae40a9">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgdd975d0">2.4.3. Test</a></li>
|
||||
<li><a href="#org6ff4aaf">2.4.1. Get</a></li>
|
||||
<li><a href="#orgec489a9">2.4.2. Compute</a></li>
|
||||
<li><a href="#org0ab7c1b">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb480ebf">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org2379e53">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org50f0f2d">2.5.1. Get</a></li>
|
||||
<li><a href="#org9618ab7">2.5.2. Compute</a></li>
|
||||
<li><a href="#org44304af">2.5.3. Test</a></li>
|
||||
<li><a href="#org6708b1a">2.5.1. Get</a></li>
|
||||
<li><a href="#org17200b7">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgd7e8a91">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7be01da">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org30c65e5">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7330989">2.6.1. Get</a></li>
|
||||
<li><a href="#orgaf3ecf2">2.6.2. Compute</a></li>
|
||||
<li><a href="#org8f5e0ef">2.6.3. Test</a></li>
|
||||
<li><a href="#orgf935caf">2.6.1. Get</a></li>
|
||||
<li><a href="#orgfae82d5">2.6.2. Compute</a></li>
|
||||
<li><a href="#org1ec4cd1">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga2d1ea3">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org30fea4a">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#orgeb79d0d">2.7.1. Get</a></li>
|
||||
<li><a href="#org8d4f865">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgc78fe14">2.7.3. Test</a></li>
|
||||
<li><a href="#orgd7a4076">2.7.1. Get</a></li>
|
||||
<li><a href="#org88dc953">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgad4185f">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8d843c9">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgb4681d1">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org8bd65d2">2.8.1. Get</a></li>
|
||||
<li><a href="#orgc09bc42">2.8.2. Compute</a></li>
|
||||
<li><a href="#org6254618">2.8.3. Test</a></li>
|
||||
<li><a href="#org660b341">2.8.1. Get</a></li>
|
||||
<li><a href="#org57e9ddf">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgba130dd">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -412,8 +412,8 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c3571d" class="outline-2">
|
||||
<h2 id="org6c3571d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org479c6c4" class="outline-2">
|
||||
<h2 id="org479c6c4"><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:
|
||||
|
|
@ -626,8 +626,8 @@ Computed data:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3302770" class="outline-3">
|
||||
<h3 id="org3302770"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb7dc373" class="outline-3">
|
||||
<h3 id="orgb7dc373"><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> {
|
||||
|
|
@ -706,8 +706,8 @@ this mechanism.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8809252" class="outline-3">
|
||||
<h3 id="org8809252"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org61fc619" class="outline-3">
|
||||
<h3 id="org61fc619"><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
|
||||
|
|
@ -719,12 +719,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org354c367" class="outline-4">
|
||||
<h4 id="org354c367"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org675e02c" class="outline-4">
|
||||
<h4 id="org675e02c"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc290187" class="outline-4">
|
||||
<h4 id="orgc290187"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org018b0ae" class="outline-4">
|
||||
<h4 id="org018b0ae"><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
|
||||
|
|
@ -733,12 +733,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9432ac" class="outline-4">
|
||||
<h4 id="orge9432ac"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-orgbe1eea4" class="outline-4">
|
||||
<h4 id="orgbe1eea4"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9287bc4" class="outline-4">
|
||||
<h4 id="org9287bc4"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orga538237" class="outline-4">
|
||||
<h4 id="orga538237"><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
|
||||
|
|
@ -782,8 +782,8 @@ The order of the indices is:
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org660a4ff" class="outline-3">
|
||||
<h3 id="org660a4ff"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org1709b1c" class="outline-3">
|
||||
<h3 id="org1709b1c"><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
|
||||
|
|
@ -870,8 +870,8 @@ in the context.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a480e0" class="outline-3">
|
||||
<h3 id="org6a480e0"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org47f5dfe" class="outline-3">
|
||||
<h3 id="org47f5dfe"><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>*/
|
||||
|
|
@ -977,8 +977,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5664590" class="outline-2">
|
||||
<h2 id="org5664590"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org554e30d" class="outline-2">
|
||||
<h2 id="org554e30d"><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
|
||||
|
|
@ -991,12 +991,12 @@ current date is stored.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd880d4" class="outline-3">
|
||||
<h3 id="orgdd880d4"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org463b0dc" class="outline-3">
|
||||
<h3 id="org463b0dc"><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-orgcda0182" class="outline-4">
|
||||
<h4 id="orgcda0182"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1414512" class="outline-4">
|
||||
<h4 id="org1414512"><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>);
|
||||
|
|
@ -1005,10 +1005,10 @@ current date is stored.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4e92920" class="outline-4">
|
||||
<h4 id="org4e92920"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org22a8b84" class="outline-4">
|
||||
<h4 id="org22a8b84"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org7c1ac0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7ffac1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1112,8 +1112,8 @@ current date is stored.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org00550d1" class="outline-4">
|
||||
<h4 id="org00550d1"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1550efe" class="outline-4">
|
||||
<h4 id="org1550efe"><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>));
|
||||
|
|
@ -1147,8 +1147,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf633f9e" class="outline-3">
|
||||
<h3 id="orgf633f9e"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org02993f2" class="outline-3">
|
||||
<h3 id="org02993f2"><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
|
||||
|
|
@ -1166,8 +1166,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd41de19" class="outline-4">
|
||||
<h4 id="orgd41de19"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga3edddd" class="outline-4">
|
||||
<h4 id="orga3edddd"><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>);
|
||||
|
|
@ -1176,10 +1176,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org39de759" class="outline-4">
|
||||
<h4 id="org39de759"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org57bdb67" class="outline-4">
|
||||
<h4 id="org57bdb67"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgc06bc1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0accedf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1292,8 +1292,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93468d7" class="outline-4">
|
||||
<h4 id="org93468d7"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgeb6ffcc" class="outline-4">
|
||||
<h4 id="orgeb6ffcc"><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>));
|
||||
|
|
@ -1327,8 +1327,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75902cf" class="outline-3">
|
||||
<h3 id="org75902cf"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-orga56fb1b" class="outline-3">
|
||||
<h3 id="orga56fb1b"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
|
|
@ -1340,8 +1340,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb4cf20f" class="outline-4">
|
||||
<h4 id="orgb4cf20f"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2539944" class="outline-4">
|
||||
<h4 id="org2539944"><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>);
|
||||
|
|
@ -1350,10 +1350,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org93e31e4" class="outline-4">
|
||||
<h4 id="org93e31e4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org3081c53" class="outline-4">
|
||||
<h4 id="org3081c53"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9858e1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdb9177f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1466,8 +1466,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org277c3cf" class="outline-4">
|
||||
<h4 id="org277c3cf"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orga56c609" class="outline-4">
|
||||
<h4 id="orga56c609"><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>));
|
||||
|
|
@ -1502,8 +1502,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f139fc" class="outline-3">
|
||||
<h3 id="org1f139fc"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orge4ecc17" class="outline-3">
|
||||
<h3 id="orge4ecc17"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
|
|
@ -1521,8 +1521,8 @@ distance.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge815368" class="outline-4">
|
||||
<h4 id="orge815368"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6ff4aaf" class="outline-4">
|
||||
<h4 id="org6ff4aaf"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
|
||||
|
|
@ -1531,10 +1531,10 @@ distance.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ae40a9" class="outline-4">
|
||||
<h4 id="org6ae40a9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgec489a9" class="outline-4">
|
||||
<h4 id="orgec489a9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org6f00278" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c27f61" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1650,8 +1650,8 @@ distance.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd975d0" class="outline-4">
|
||||
<h4 id="orgdd975d0"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org0ab7c1b" class="outline-4">
|
||||
<h4 id="org0ab7c1b"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
|
|
@ -1663,12 +1663,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgb480ebf" class="outline-3">
|
||||
<h3 id="orgb480ebf"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org2379e53" class="outline-3">
|
||||
<h3 id="org2379e53"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org50f0f2d" class="outline-4">
|
||||
<h4 id="org50f0f2d"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org6708b1a" class="outline-4">
|
||||
<h4 id="org6708b1a"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
|
|
@ -1677,10 +1677,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9618ab7" class="outline-4">
|
||||
<h4 id="org9618ab7"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org17200b7" class="outline-4">
|
||||
<h4 id="org17200b7"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orge2ccba1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80c97eb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1805,8 +1805,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44304af" class="outline-4">
|
||||
<h4 id="org44304af"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgd7e8a91" class="outline-4">
|
||||
<h4 id="orgd7e8a91"><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">
|
||||
|
|
@ -1854,8 +1854,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7be01da" class="outline-3">
|
||||
<h3 id="org7be01da"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org30c65e5" class="outline-3">
|
||||
<h3 id="org30c65e5"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
|
|
@ -1873,8 +1873,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7330989" class="outline-4">
|
||||
<h4 id="org7330989"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgf935caf" class="outline-4">
|
||||
<h4 id="orgf935caf"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
|
|
@ -1883,10 +1883,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaf3ecf2" class="outline-4">
|
||||
<h4 id="orgaf3ecf2"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfae82d5" class="outline-4">
|
||||
<h4 id="orgfae82d5"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgee7a0ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org177ee1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2026,8 +2026,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f5e0ef" class="outline-4">
|
||||
<h4 id="org8f5e0ef"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org1ec4cd1" class="outline-4">
|
||||
<h4 id="org1ec4cd1"><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">
|
||||
|
|
@ -2075,8 +2075,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2d1ea3" class="outline-3">
|
||||
<h3 id="orga2d1ea3"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org30fea4a" class="outline-3">
|
||||
<h3 id="org30fea4a"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
|
|
@ -2088,8 +2088,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgeb79d0d" class="outline-4">
|
||||
<h4 id="orgeb79d0d"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgd7a4076" class="outline-4">
|
||||
<h4 id="orgd7a4076"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
|
|
@ -2098,10 +2098,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d4f865" class="outline-4">
|
||||
<h4 id="org8d4f865"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org88dc953" class="outline-4">
|
||||
<h4 id="org88dc953"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org74de660" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfd32f9f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2242,8 +2242,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc78fe14" class="outline-4">
|
||||
<h4 id="orgc78fe14"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgad4185f" class="outline-4">
|
||||
<h4 id="orgad4185f"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
|
|
@ -2295,8 +2295,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d843c9" class="outline-3">
|
||||
<h3 id="org8d843c9"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgb4681d1" class="outline-3">
|
||||
<h3 id="orgb4681d1"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
|
|
@ -2314,8 +2314,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bd65d2" class="outline-4">
|
||||
<h4 id="org8bd65d2"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org660b341" class="outline-4">
|
||||
<h4 id="org660b341"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
|
||||
|
|
@ -2324,10 +2324,10 @@ distance and \[Z_A\] is the nuclear charge.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc09bc42" class="outline-4">
|
||||
<h4 id="orgc09bc42"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org57e9ddf" class="outline-4">
|
||||
<h4 id="org57e9ddf"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org1b6664d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b4d74d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2461,8 +2461,8 @@ distance and \[Z_A\] is the nuclear charge.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6254618" class="outline-4">
|
||||
<h4 id="org6254618"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgba130dd" class="outline-4">
|
||||
<h4 id="orgba130dd"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
|
|
@ -2478,7 +2478,7 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:07 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<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="#org25b3342">1. Decoding errors</a></li>
|
||||
<li><a href="#orgcb8625e">2. Data structure in context</a></li>
|
||||
<li><a href="#org3f8cd41">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgef7a6f4">4. Get the error</a></li>
|
||||
<li><a href="#org4a26a0d">5. Failing</a></li>
|
||||
<li><a href="#org58fb401">1. Decoding errors</a></li>
|
||||
<li><a href="#org6ea687b">2. Data structure in context</a></li>
|
||||
<li><a href="#org5e74559">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgcc46348">4. Get the error</a></li>
|
||||
<li><a href="#org9b5d058">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25b3342" class="outline-2">
|
||||
<h2 id="org25b3342"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org58fb401" class="outline-2">
|
||||
<h2 id="org58fb401"><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-orgcb8625e" class="outline-2">
|
||||
<h2 id="orgcb8625e"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org6ea687b" class="outline-2">
|
||||
<h2 id="org6ea687b"><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-org3f8cd41" class="outline-2">
|
||||
<h2 id="org3f8cd41"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org5e74559" class="outline-2">
|
||||
<h2 id="org5e74559"><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-orgef7a6f4" class="outline-2">
|
||||
<h2 id="orgef7a6f4"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orgcc46348" class="outline-2">
|
||||
<h2 id="orgcc46348"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
Upon error, the error type and message can be obtained from the
|
||||
|
|
@ -575,8 +575,8 @@ function name and message is mandatory.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a26a0d" class="outline-2">
|
||||
<h2 id="org4a26a0d"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org9b5d058" class="outline-2">
|
||||
<h2 id="org9b5d058"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
|
|
@ -639,7 +639,7 @@ For example, this function can be used as
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Jastrow Factor</title>
|
||||
|
|
@ -333,100 +333,100 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb13262b">1. Context</a>
|
||||
<li><a href="#org6375f1d">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1976b8">1.1. Data structure</a></li>
|
||||
<li><a href="#org368e19d">1.2. Access functions</a></li>
|
||||
<li><a href="#org3bc5471">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orge4574d3">1.4. Test</a></li>
|
||||
<li><a href="#orgd8426bd">1.1. Data structure</a></li>
|
||||
<li><a href="#org95c67a2">1.2. Access functions</a></li>
|
||||
<li><a href="#orgbe47445">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5a1d291">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02df37d">2. Computation</a>
|
||||
<li><a href="#org61ba8ce">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org7a7ee97">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org04c1ab8">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org4b6a7c7">2.1.1. Get</a></li>
|
||||
<li><a href="#orgab32408">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgcf58bbe">2.1.3. Test</a></li>
|
||||
<li><a href="#orgbb1a47a">2.1.1. Get</a></li>
|
||||
<li><a href="#org5d08ac3">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb2b24f4">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3913882">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgbb6f26e">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0945560">2.2.1. Get</a></li>
|
||||
<li><a href="#orgd2f33db">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9573bfb">2.2.3. Test</a></li>
|
||||
<li><a href="#org74b9d80">2.2.1. Get</a></li>
|
||||
<li><a href="#org1dfc316">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgf7c28c4">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2309700">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orgb8963a4">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org889d04d">2.3.1. Get</a></li>
|
||||
<li><a href="#org2fe223f">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgcbfdfd5">2.3.3. Test</a></li>
|
||||
<li><a href="#org5b5b1a2">2.3.1. Get</a></li>
|
||||
<li><a href="#orga8ba9c4">2.3.2. Compute</a></li>
|
||||
<li><a href="#org24ac165">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga8b1ca6">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#orgbc81372">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org51657c3">2.4.1. Get</a></li>
|
||||
<li><a href="#org627ec90">2.4.2. Compute</a></li>
|
||||
<li><a href="#org4bfca8c">2.4.3. Test</a></li>
|
||||
<li><a href="#org6e3d7b0">2.4.1. Get</a></li>
|
||||
<li><a href="#orgd5a8ffb">2.4.2. Compute</a></li>
|
||||
<li><a href="#org5c92c8d">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org17acb4e">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgcf88338">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1feaf7">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb7c8040">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgb92746d">2.5.3. Test</a></li>
|
||||
<li><a href="#orge028b7e">2.5.1. Get</a></li>
|
||||
<li><a href="#orga7c1bbb">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc4d56ba">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org21fd1a4">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgd0de625">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgc95d28d">2.6.1. Get</a></li>
|
||||
<li><a href="#orgf7c4fd5">2.6.2. Compute</a></li>
|
||||
<li><a href="#org7c0f632">2.6.3. Test</a></li>
|
||||
<li><a href="#org7961747">2.6.1. Get</a></li>
|
||||
<li><a href="#orgeb70eac">2.6.2. Compute</a></li>
|
||||
<li><a href="#org63b44fd">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org78ded7f">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org4231001">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd581601">2.7.1. Get</a></li>
|
||||
<li><a href="#org9e506ff">2.7.2. Compute</a></li>
|
||||
<li><a href="#org791b2c7">2.7.3. Test</a></li>
|
||||
<li><a href="#orgd50deca">2.7.1. Get</a></li>
|
||||
<li><a href="#orge826a16">2.7.2. Compute</a></li>
|
||||
<li><a href="#org60b24bb">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5e8927e">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org98bbd6b">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org33b4ff0">2.8.1. Get</a></li>
|
||||
<li><a href="#org2f4d234">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgbf1a87a">2.8.3. Test</a></li>
|
||||
<li><a href="#org35498a8">2.8.1. Get</a></li>
|
||||
<li><a href="#org1ae938b">2.8.2. Compute</a></li>
|
||||
<li><a href="#org3b67ce2">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc7940f0">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgee786f9">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org582b3a7">2.9.1. Get</a></li>
|
||||
<li><a href="#orgae25514">2.9.2. Compute</a></li>
|
||||
<li><a href="#org74ec039">2.9.3. Test</a></li>
|
||||
<li><a href="#org295145b">2.9.1. Get</a></li>
|
||||
<li><a href="#org08533ba">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgbd67afd">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6327254">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org5e90fe0">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2deb698">2.10.1. Get</a></li>
|
||||
<li><a href="#org42c2cf3">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org05187e9">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgd5b6eef">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orga9c7dd0">2.10.5. Test</a></li>
|
||||
<li><a href="#org3baadcb">2.10.1. Get</a></li>
|
||||
<li><a href="#org112fe74">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org76cddde">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgab27392">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org0bc9256">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org38aae7c">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgd961d7b">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org206d3f0">2.11.1. Get</a></li>
|
||||
<li><a href="#orgd7c8ac7">2.11.2. Compute</a></li>
|
||||
<li><a href="#org49183ce">2.11.3. Test</a></li>
|
||||
<li><a href="#org1025d3f">2.11.1. Get</a></li>
|
||||
<li><a href="#orge687c32">2.11.2. Compute</a></li>
|
||||
<li><a href="#org9c4abd5">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2496b88">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org60b10da">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org058dabb">2.12.1. Get</a></li>
|
||||
<li><a href="#orgfffe742">2.12.2. Compute</a></li>
|
||||
<li><a href="#org232b578">2.12.3. Test</a></li>
|
||||
<li><a href="#org38b5d32">2.12.1. Get</a></li>
|
||||
<li><a href="#orgee1d164">2.12.2. Compute</a></li>
|
||||
<li><a href="#org152849a">2.12.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb13262b" class="outline-2">
|
||||
<h2 id="orgb13262b"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org6375f1d" class="outline-2">
|
||||
<h2 id="org6375f1d"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
</p>
|
||||
|
||||
<table id="org1ca7506" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdba0555" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -770,7 +770,7 @@ For H2O we have the following data:
|
|||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org93c4a24"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="orga6e585c"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
|
|
@ -920,8 +920,8 @@ For H2O we have the following data:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc1976b8" class="outline-3">
|
||||
<h3 id="orgc1976b8"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd8426bd" class="outline-3">
|
||||
<h3 id="orgd8426bd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
||||
|
|
@ -1008,8 +1008,8 @@ this mechanism.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org368e19d" class="outline-3">
|
||||
<h3 id="org368e19d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org95c67a2" class="outline-3">
|
||||
<h3 id="org95c67a2"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
|
|
@ -1029,8 +1029,8 @@ function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3bc5471" class="outline-3">
|
||||
<h3 id="org3bc5471"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgbe47445" class="outline-3">
|
||||
<h3 id="orgbe47445"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
|
|
@ -1056,8 +1056,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4574d3" class="outline-3">
|
||||
<h3 id="orge4574d3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5a1d291" class="outline-3">
|
||||
<h3 id="org5a1d291"><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>*/
|
||||
|
|
@ -1232,8 +1232,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02df37d" class="outline-2">
|
||||
<h2 id="org02df37d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org61ba8ce" class="outline-2">
|
||||
<h2 id="org61ba8ce"><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
|
||||
|
|
@ -1246,8 +1246,8 @@ current date is stored.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a7ee97" class="outline-3">
|
||||
<h3 id="org7a7ee97"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org04c1ab8" class="outline-3">
|
||||
<h3 id="org04c1ab8"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
|
|
@ -1262,8 +1262,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4b6a7c7" class="outline-4">
|
||||
<h4 id="org4b6a7c7"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgbb1a47a" class="outline-4">
|
||||
<h4 id="orgbb1a47a"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_asymp_jasb</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">asymp_jasb</span>);
|
||||
|
|
@ -1272,10 +1272,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab32408" class="outline-4">
|
||||
<h4 id="orgab32408"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org5d08ac3" class="outline-4">
|
||||
<h4 id="org5d08ac3"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org351208c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb562ebc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1388,8 +1388,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcf58bbe" class="outline-4">
|
||||
<h4 id="orgcf58bbe"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgb2b24f4" class="outline-4">
|
||||
<h4 id="orgb2b24f4"><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>));
|
||||
|
|
@ -1441,8 +1441,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3913882" class="outline-3">
|
||||
<h3 id="org3913882"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgbb6f26e" class="outline-3">
|
||||
<h3 id="orgbb6f26e"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
|
|
@ -1457,8 +1457,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0945560" class="outline-4">
|
||||
<h4 id="org0945560"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org74b9d80" class="outline-4">
|
||||
<h4 id="org74b9d80"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_ee</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee</span>);
|
||||
|
|
@ -1467,10 +1467,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2f33db" class="outline-4">
|
||||
<h4 id="orgd2f33db"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org1dfc316" class="outline-4">
|
||||
<h4 id="org1dfc316"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org6821ed7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org178b275" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1645,8 +1645,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9573bfb" class="outline-4">
|
||||
<h4 id="org9573bfb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgf7c28c4" class="outline-4">
|
||||
<h4 id="orgf7c28c4"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
|
|
@ -1664,8 +1664,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2309700" class="outline-3">
|
||||
<h3 id="org2309700"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orgb8963a4" class="outline-3">
|
||||
<h3 id="orgb8963a4"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
|
|
@ -1680,8 +1680,8 @@ TODO: Add equation
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org889d04d" class="outline-4">
|
||||
<h4 id="org889d04d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5b5b1a2" class="outline-4">
|
||||
<h4 id="org5b5b1a2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_ee_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee_deriv_e</span>);
|
||||
|
|
@ -1690,10 +1690,10 @@ TODO: Add equation
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2fe223f" class="outline-4">
|
||||
<h4 id="org2fe223f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orga8ba9c4" class="outline-4">
|
||||
<h4 id="orga8ba9c4"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org1ad6834" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd0c9cfc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1908,8 +1908,8 @@ TODO: Add equation
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcbfdfd5" class="outline-4">
|
||||
<h4 id="orgcbfdfd5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org24ac165" class="outline-4">
|
||||
<h4 id="org24ac165"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
|
|
@ -1931,8 +1931,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8b1ca6" class="outline-3">
|
||||
<h3 id="orga8b1ca6"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-orgbc81372" class="outline-3">
|
||||
<h3 id="orgbc81372"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
|
|
@ -1947,8 +1947,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org51657c3" class="outline-4">
|
||||
<h4 id="org51657c3"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org6e3d7b0" class="outline-4">
|
||||
<h4 id="org6e3d7b0"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en</span>);
|
||||
|
|
@ -1957,10 +1957,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org627ec90" class="outline-4">
|
||||
<h4 id="org627ec90"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgd5a8ffb" class="outline-4">
|
||||
<h4 id="orgd5a8ffb"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orga9d40a2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga349459" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2142,8 +2142,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4bfca8c" class="outline-4">
|
||||
<h4 id="org4bfca8c"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org5c92c8d" class="outline-4">
|
||||
<h4 id="org5c92c8d"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
|
|
@ -2161,8 +2161,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org17acb4e" class="outline-3">
|
||||
<h3 id="org17acb4e"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgcf88338" class="outline-3">
|
||||
<h3 id="orgcf88338"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
|
|
@ -2175,8 +2175,8 @@ TODO: write equations.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1feaf7" class="outline-4">
|
||||
<h4 id="orgf1feaf7"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orge028b7e" class="outline-4">
|
||||
<h4 id="orge028b7e"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en_deriv_e</span>);
|
||||
|
|
@ -2185,10 +2185,10 @@ TODO: write equations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7c8040" class="outline-4">
|
||||
<h4 id="orgb7c8040"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orga7c1bbb" class="outline-4">
|
||||
<h4 id="orga7c1bbb"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org8ced928" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1790a43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2409,8 +2409,8 @@ TODO: write equations.
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb92746d" class="outline-4">
|
||||
<h4 id="orgb92746d"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc4d56ba" class="outline-4">
|
||||
<h4 id="orgc4d56ba"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
|
|
@ -2432,8 +2432,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21fd1a4" class="outline-3">
|
||||
<h3 id="org21fd1a4"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgd0de625" class="outline-3">
|
||||
<h3 id="orgd0de625"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
|
|
@ -2451,8 +2451,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc95d28d" class="outline-4">
|
||||
<h4 id="orgc95d28d"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org7961747" class="outline-4">
|
||||
<h4 id="org7961747"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
|
|
@ -2461,10 +2461,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf7c4fd5" class="outline-4">
|
||||
<h4 id="orgf7c4fd5"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgeb70eac" class="outline-4">
|
||||
<h4 id="orgeb70eac"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgef768a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdbc4d5f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2638,8 +2638,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7c0f632" class="outline-4">
|
||||
<h4 id="org7c0f632"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org63b44fd" class="outline-4">
|
||||
<h4 id="org63b44fd"><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>));
|
||||
|
|
@ -2662,8 +2662,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78ded7f" class="outline-3">
|
||||
<h3 id="org78ded7f"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org4231001" class="outline-3">
|
||||
<h3 id="org4231001"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
|
|
@ -2678,8 +2678,8 @@ TODO: write formulae
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd581601" class="outline-4">
|
||||
<h4 id="orgd581601"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgd50deca" class="outline-4">
|
||||
<h4 id="orgd50deca"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
|
|
@ -2688,10 +2688,10 @@ TODO: write formulae
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e506ff" class="outline-4">
|
||||
<h4 id="org9e506ff"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orge826a16" class="outline-4">
|
||||
<h4 id="orge826a16"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org3177d73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd6b6105" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -2878,8 +2878,8 @@ TODO: write formulae
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org791b2c7" class="outline-4">
|
||||
<h4 id="org791b2c7"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org60b24bb" class="outline-4">
|
||||
<h4 id="org60b24bb"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
|
|
@ -2899,8 +2899,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5e8927e" class="outline-3">
|
||||
<h3 id="org5e8927e"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org98bbd6b" class="outline-3">
|
||||
<h3 id="org98bbd6b"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
|
|
@ -2918,8 +2918,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33b4ff0" class="outline-4">
|
||||
<h4 id="org33b4ff0"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org35498a8" class="outline-4">
|
||||
<h4 id="org35498a8"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
|
|
@ -2928,10 +2928,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2f4d234" class="outline-4">
|
||||
<h4 id="org2f4d234"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org1ae938b" class="outline-4">
|
||||
<h4 id="org1ae938b"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org85aadfd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org957c8d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -3095,8 +3095,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbf1a87a" class="outline-4">
|
||||
<h4 id="orgbf1a87a"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org3b67ce2" class="outline-4">
|
||||
<h4 id="org3b67ce2"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
|
@ -3118,8 +3118,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7940f0" class="outline-3">
|
||||
<h3 id="orgc7940f0"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgee786f9" class="outline-3">
|
||||
<h3 id="orgee786f9"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
|
|
@ -3128,8 +3128,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org582b3a7" class="outline-4">
|
||||
<h4 id="org582b3a7"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org295145b" class="outline-4">
|
||||
<h4 id="org295145b"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
|
|
@ -3138,10 +3138,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae25514" class="outline-4">
|
||||
<h4 id="orgae25514"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org08533ba" class="outline-4">
|
||||
<h4 id="org08533ba"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org78dbe9a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb91dff7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -3351,8 +3351,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74ec039" class="outline-4">
|
||||
<h4 id="org74ec039"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgbd67afd" class="outline-4">
|
||||
<h4 id="orgbd67afd"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
|
|
@ -3374,8 +3374,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6327254" class="outline-3">
|
||||
<h3 id="org6327254"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org5e90fe0" class="outline-3">
|
||||
<h3 id="org5e90fe0"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
|
|
@ -3384,8 +3384,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2deb698" class="outline-4">
|
||||
<h4 id="org2deb698"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org3baadcb" class="outline-4">
|
||||
<h4 id="org3baadcb"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
|
|
@ -3396,10 +3396,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42c2cf3" class="outline-4">
|
||||
<h4 id="org42c2cf3"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org112fe74" class="outline-4">
|
||||
<h4 id="org112fe74"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-2">
|
||||
<table id="org3c75ae0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9876be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -3497,10 +3497,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org05187e9" class="outline-4">
|
||||
<h4 id="org05187e9"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org76cddde" class="outline-4">
|
||||
<h4 id="org76cddde"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-3">
|
||||
<table id="orgd2700f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org453cfda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -3634,10 +3634,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgd5b6eef" class="outline-4">
|
||||
<h4 id="orgd5b6eef"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgab27392" class="outline-4">
|
||||
<h4 id="orgab27392"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-4">
|
||||
<table id="orgf4a0bda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeb8b28b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -3755,8 +3755,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga9c7dd0" class="outline-4">
|
||||
<h4 id="orga9c7dd0"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org0bc9256" class="outline-4">
|
||||
<h4 id="org0bc9256"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
|
|
@ -3768,8 +3768,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38aae7c" class="outline-3">
|
||||
<h3 id="org38aae7c"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgd961d7b" class="outline-3">
|
||||
<h3 id="orgd961d7b"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
|
|
@ -3781,8 +3781,8 @@ TODO: write equations.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org206d3f0" class="outline-4">
|
||||
<h4 id="org206d3f0"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org1025d3f" class="outline-4">
|
||||
<h4 id="org1025d3f"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een</span>);
|
||||
|
|
@ -3791,10 +3791,10 @@ TODO: write equations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7c8ac7" class="outline-4">
|
||||
<h4 id="orgd7c8ac7"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-orge687c32" class="outline-4">
|
||||
<h4 id="orge687c32"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orgb6cc287" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ba8b87" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -3990,8 +3990,8 @@ TODO: write equations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49183ce" class="outline-4">
|
||||
<h4 id="org49183ce"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-org9c4abd5" class="outline-4">
|
||||
<h4 id="org9c4abd5"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
|
|
@ -4007,8 +4007,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2496b88" class="outline-3">
|
||||
<h3 id="org2496b88"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org60b10da" class="outline-3">
|
||||
<h3 id="org60b10da"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
|
|
@ -4020,8 +4020,8 @@ TODO: write equations.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org058dabb" class="outline-4">
|
||||
<h4 id="org058dabb"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org38b5d32" class="outline-4">
|
||||
<h4 id="org38b5d32"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een_deriv_e</span>);
|
||||
|
|
@ -4030,10 +4030,10 @@ TODO: write equations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfffe742" class="outline-4">
|
||||
<h4 id="orgfffe742"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-orgee1d164" class="outline-4">
|
||||
<h4 id="orgee1d164"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org027d2b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07e4be0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -4266,8 +4266,8 @@ TODO: write equations.
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org232b578" class="outline-4">
|
||||
<h4 id="org232b578"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org152849a" class="outline-4">
|
||||
<h4 id="org152849a"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
|
|
@ -4286,7 +4286,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:07 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Local Energy</title>
|
||||
|
|
@ -333,43 +333,43 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org538ee78">1. Context</a>
|
||||
<li><a href="#org8edded0">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org41f1893">1.1. Data structure</a></li>
|
||||
<li><a href="#org76a89fc">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org148d277">2. Computation</a>
|
||||
<li><a href="#org8db19db">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7477d7">2.1. Kinetic energy</a>
|
||||
<li><a href="#org11f9502">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#org409559d">2.1.1. Get</a></li>
|
||||
<li><a href="#org02d75a0">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgac41818">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org9aabad6">2.1.4. Test</a></li>
|
||||
<li><a href="#org06fbcf1">2.1.1. Get</a></li>
|
||||
<li><a href="#orga67a43c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgc5263c8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org93d9fa9">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2268ec0">2.2. Potential energy</a>
|
||||
<li><a href="#org752936e">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgb802a5d">2.2.1. Get</a></li>
|
||||
<li><a href="#org8d06a80">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgceefc20">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orge295839">2.2.4. Test</a></li>
|
||||
<li><a href="#org428fa24">2.2.1. Get</a></li>
|
||||
<li><a href="#org0442781">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgdd1a34c">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgcbca113">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcbb0dd4">2.3. Local energy</a>
|
||||
<li><a href="#org0c35c02">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org06de7fd">2.3.1. Get</a></li>
|
||||
<li><a href="#orgca60b2c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orga09f7a7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgba53c9d">2.3.4. Test</a></li>
|
||||
<li><a href="#orgf14210d">2.3.1. Get</a></li>
|
||||
<li><a href="#org05f7544">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge88a468">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org460d63d">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc58189e">2.4. Drift vector</a>
|
||||
<li><a href="#orge585a69">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org4585cf9">2.4.1. Get</a></li>
|
||||
<li><a href="#orgb827415">2.4.2. Provide</a></li>
|
||||
<li><a href="#org90ef2f5">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org5427a57">2.4.4. Test</a></li>
|
||||
<li><a href="#org55aa055">2.4.1. Get</a></li>
|
||||
<li><a href="#org5b0fa92">2.4.2. Provide</a></li>
|
||||
<li><a href="#org0c45c77">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org3fda738">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org538ee78" class="outline-2">
|
||||
<h2 id="org538ee78"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8edded0" class="outline-2">
|
||||
<h2 id="org8edded0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
|
|
@ -452,8 +452,8 @@ Computed data:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41f1893" class="outline-3">
|
||||
<h3 id="org41f1893"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org76a89fc" class="outline-3">
|
||||
<h3 id="org76a89fc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
|
||||
|
|
@ -488,12 +488,12 @@ this mechanism.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org148d277" class="outline-2">
|
||||
<h2 id="org148d277"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org8db19db" class="outline-2">
|
||||
<h2 id="org8db19db"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb7477d7" class="outline-3">
|
||||
<h3 id="orgb7477d7"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org11f9502" class="outline-3">
|
||||
<h3 id="org11f9502"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Where the kinetic energy is given as:
|
||||
|
|
@ -517,8 +517,8 @@ case is given as follows:
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org409559d" class="outline-4">
|
||||
<h4 id="org409559d"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org06fbcf1" class="outline-4">
|
||||
<h4 id="org06fbcf1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">kinetic_energy</span>);
|
||||
|
|
@ -527,14 +527,14 @@ case is given as follows:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02d75a0" class="outline-4">
|
||||
<h4 id="org02d75a0"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga67a43c" class="outline-4">
|
||||
<h4 id="orga67a43c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac41818" class="outline-4">
|
||||
<h4 id="orgac41818"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgc5263c8" class="outline-4">
|
||||
<h4 id="orgc5263c8"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgb4fad54" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1b707aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -777,12 +777,12 @@ case is given as follows:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aabad6" class="outline-4">
|
||||
<h4 id="org9aabad6"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org93d9fa9" class="outline-4">
|
||||
<h4 id="org93d9fa9"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2268ec0" class="outline-3">
|
||||
<h3 id="org2268ec0"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org752936e" class="outline-3">
|
||||
<h3 id="org752936e"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
The potential energy is the sum of all the following terms
|
||||
|
|
@ -818,8 +818,8 @@ contributions.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb802a5d" class="outline-4">
|
||||
<h4 id="orgb802a5d"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org428fa24" class="outline-4">
|
||||
<h4 id="org428fa24"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">potential_energy</span>);
|
||||
|
|
@ -828,14 +828,14 @@ contributions.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d06a80" class="outline-4">
|
||||
<h4 id="org8d06a80"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0442781" class="outline-4">
|
||||
<h4 id="org0442781"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceefc20" class="outline-4">
|
||||
<h4 id="orgceefc20"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgdd1a34c" class="outline-4">
|
||||
<h4 id="orgdd1a34c"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgde688a1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7396955" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -963,12 +963,12 @@ contributions.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge295839" class="outline-4">
|
||||
<h4 id="orge295839"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgcbca113" class="outline-4">
|
||||
<h4 id="orgcbca113"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgcbb0dd4" class="outline-3">
|
||||
<h3 id="orgcbb0dd4"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org0c35c02" class="outline-3">
|
||||
<h3 id="org0c35c02"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The local energy is the sum of kinetic and potential energies.
|
||||
|
|
@ -982,8 +982,8 @@ E_L = KE + PE
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org06de7fd" class="outline-4">
|
||||
<h4 id="org06de7fd"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf14210d" class="outline-4">
|
||||
<h4 id="orgf14210d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_local_energy</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">local_energy</span>);
|
||||
|
|
@ -992,14 +992,14 @@ E_L = KE + PE
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca60b2c" class="outline-4">
|
||||
<h4 id="orgca60b2c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-org05f7544" class="outline-4">
|
||||
<h4 id="org05f7544"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga09f7a7" class="outline-4">
|
||||
<h4 id="orga09f7a7"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orge88a468" class="outline-4">
|
||||
<h4 id="orge88a468"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="orga22f6f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org36f31f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1095,12 +1095,12 @@ E_L = KE + PE
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba53c9d" class="outline-4">
|
||||
<h4 id="orgba53c9d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org460d63d" class="outline-4">
|
||||
<h4 id="org460d63d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc58189e" class="outline-3">
|
||||
<h3 id="orgc58189e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orge585a69" class="outline-3">
|
||||
<h3 id="orge585a69"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The drift vector is calculated as the ration of the gradient
|
||||
|
|
@ -1114,8 +1114,8 @@ with the determinant of the wavefunction.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4585cf9" class="outline-4">
|
||||
<h4 id="org4585cf9"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org55aa055" class="outline-4">
|
||||
<h4 id="org55aa055"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">drift_vector</span>);
|
||||
|
|
@ -1124,14 +1124,14 @@ with the determinant of the wavefunction.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb827415" class="outline-4">
|
||||
<h4 id="orgb827415"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org5b0fa92" class="outline-4">
|
||||
<h4 id="org5b0fa92"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90ef2f5" class="outline-4">
|
||||
<h4 id="org90ef2f5"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-org0c45c77" class="outline-4">
|
||||
<h4 id="org0c45c77"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orgb5db3ee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1524141" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1352,15 +1352,15 @@ with the determinant of the wavefunction.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5427a57" class="outline-4">
|
||||
<h4 id="org5427a57"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org3fda738" class="outline-4">
|
||||
<h4 id="org3fda738"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<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="#org02c77a3">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org2b8742f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgacd0f2f">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org650ce05">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4ef42b1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org1cd2d94">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02c77a3" class="outline-2">
|
||||
<h2 id="org02c77a3"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org650ce05" class="outline-2">
|
||||
<h2 id="org650ce05"><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-org2b8742f" class="outline-2">
|
||||
<h2 id="org2b8742f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org4ef42b1" class="outline-2">
|
||||
<h2 id="org4ef42b1"><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-orgacd0f2f" class="outline-2">
|
||||
<h2 id="orgacd0f2f"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org1cd2d94" class="outline-2">
|
||||
<h2 id="org1cd2d94"><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: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Molecular Orbitals</title>
|
||||
|
|
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgacd63d2">1. Context</a>
|
||||
<li><a href="#org010c789">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf26f774">1.1. Data structure</a></li>
|
||||
<li><a href="#org8c6f46a">1.2. Access functions</a></li>
|
||||
<li><a href="#org71f4988">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga2d522b">1.1. Data structure</a></li>
|
||||
<li><a href="#orga811907">1.2. Access functions</a></li>
|
||||
<li><a href="#org5c15cd9">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgceb7bc0">2. Computation</a>
|
||||
<li><a href="#orga6cdeca">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org68430a0">2.1. Computation of MOs</a>
|
||||
<li><a href="#org2b71399">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org54da98e">2.1.1. Get</a></li>
|
||||
<li><a href="#org045ea41">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgf6fd4e6">2.1.3. Compute</a></li>
|
||||
<li><a href="#orga430a3f">2.1.4. Test</a></li>
|
||||
<li><a href="#org9b96288">2.1.1. Get</a></li>
|
||||
<li><a href="#orgabe1000">2.1.2. Provide</a></li>
|
||||
<li><a href="#org6dac14a">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgffa5e84">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgacd63d2" class="outline-2">
|
||||
<h2 id="orgacd63d2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org010c789" class="outline-2">
|
||||
<h2 id="org010c789"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
|
|
@ -397,8 +397,8 @@ Computed data:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf26f774" class="outline-3">
|
||||
<h3 id="orgf26f774"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga2d522b" class="outline-3">
|
||||
<h3 id="orga2d522b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_mo_basis_struct</span> {
|
||||
|
|
@ -447,8 +447,8 @@ this mechanism.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c6f46a" class="outline-3">
|
||||
<h3 id="org8c6f46a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orga811907" class="outline-3">
|
||||
<h3 id="orga811907"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
|
|
@ -462,8 +462,8 @@ function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org71f4988" class="outline-3">
|
||||
<h3 id="org71f4988"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5c15cd9" class="outline-3">
|
||||
<h3 id="org5c15cd9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
|
|
@ -484,16 +484,16 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgceb7bc0" class="outline-2">
|
||||
<h2 id="orgceb7bc0"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga6cdeca" class="outline-2">
|
||||
<h2 id="orga6cdeca"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org68430a0" class="outline-3">
|
||||
<h3 id="org68430a0"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org2b71399" class="outline-3">
|
||||
<h3 id="org2b71399"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-org54da98e" class="outline-4">
|
||||
<h4 id="org54da98e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org9b96288" class="outline-4">
|
||||
<h4 id="org9b96288"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_mo_basis_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span>);
|
||||
|
|
@ -502,14 +502,14 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org045ea41" class="outline-4">
|
||||
<h4 id="org045ea41"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgabe1000" class="outline-4">
|
||||
<h4 id="orgabe1000"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6fd4e6" class="outline-4">
|
||||
<h4 id="orgf6fd4e6"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org6dac14a" class="outline-4">
|
||||
<h4 id="org6dac14a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org805ff03" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9552bd6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -667,15 +667,15 @@ computed to accelerate the calculations.
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga430a3f" class="outline-4">
|
||||
<h4 id="orga430a3f"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgffa5e84" class="outline-4">
|
||||
<h4 id="orgffa5e84"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<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="#orgf9109a0">1. Context</a>
|
||||
<li><a href="#orgde619d4">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org69e5ec3">1.1. Data structure</a></li>
|
||||
<li><a href="#org13433eb">1.2. Access functions</a></li>
|
||||
<li><a href="#orgc73f09e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org095cefc">1.4. Test</a></li>
|
||||
<li><a href="#org7be15fd">1.1. Data structure</a></li>
|
||||
<li><a href="#orgdc18276">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb39211e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf224767">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org20e1afb">2. Computation</a>
|
||||
<li><a href="#orgdb60f6e">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3c643ac">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org9edcc4e">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8f00158">2.1.1. Get</a></li>
|
||||
<li><a href="#org65956c9">2.1.2. Compute</a></li>
|
||||
<li><a href="#org14b989a">2.1.3. Test</a></li>
|
||||
<li><a href="#orgb235d51">2.1.1. Get</a></li>
|
||||
<li><a href="#org5f0424e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org508a226">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org247a291">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org07aded8">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org81b7500">2.2.1. Get</a></li>
|
||||
<li><a href="#orgff9f6d2">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9f53687">2.2.3. Test</a></li>
|
||||
<li><a href="#org1b8bf9f">2.2.1. Get</a></li>
|
||||
<li><a href="#org61bc0a9">2.2.2. Compute</a></li>
|
||||
<li><a href="#org70ce2cc">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2cf36c2">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org5ea478a">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc37c79d">2.3.1. Get</a></li>
|
||||
<li><a href="#org2467f33">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4a65545">2.3.3. Test</a></li>
|
||||
<li><a href="#orgbe6bfd6">2.3.1. Get</a></li>
|
||||
<li><a href="#org33983cc">2.3.2. Compute</a></li>
|
||||
<li><a href="#org133a0a6">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-orgf9109a0" class="outline-2">
|
||||
<h2 id="orgf9109a0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgde619d4" class="outline-2">
|
||||
<h2 id="orgde619d4"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
|
|
@ -486,8 +486,8 @@ Computed data:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69e5ec3" class="outline-3">
|
||||
<h3 id="org69e5ec3"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org7be15fd" class="outline-3">
|
||||
<h3 id="org7be15fd"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
|
|
@ -545,8 +545,8 @@ this mechanism.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13433eb" class="outline-3">
|
||||
<h3 id="org13433eb"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgdc18276" class="outline-3">
|
||||
<h3 id="orgdc18276"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
|
|
@ -560,8 +560,8 @@ function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc73f09e" class="outline-3">
|
||||
<h3 id="orgc73f09e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb39211e" class="outline-3">
|
||||
<h3 id="orgb39211e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
|
|
@ -596,8 +596,8 @@ atoms. The coordinates should be given in atomic units.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org095cefc" class="outline-3">
|
||||
<h3 id="org095cefc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf224767" class="outline-3">
|
||||
<h3 id="orgf224767"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
|
|
@ -681,8 +681,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org20e1afb" class="outline-2">
|
||||
<h2 id="org20e1afb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgdb60f6e" class="outline-2">
|
||||
<h2 id="orgdb60f6e"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
|
|
@ -695,12 +695,12 @@ current date is stored.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c643ac" class="outline-3">
|
||||
<h3 id="org3c643ac"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org9edcc4e" class="outline-3">
|
||||
<h3 id="org9edcc4e"><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-org8f00158" class="outline-4">
|
||||
<h4 id="org8f00158"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgb235d51" class="outline-4">
|
||||
<h4 id="orgb235d51"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
|
|
@ -709,10 +709,10 @@ current date is stored.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org65956c9" class="outline-4">
|
||||
<h4 id="org65956c9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org5f0424e" class="outline-4">
|
||||
<h4 id="org5f0424e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgaecfc23" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org16e90f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -790,8 +790,8 @@ current date is stored.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org14b989a" class="outline-4">
|
||||
<h4 id="org14b989a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org508a226" class="outline-4">
|
||||
<h4 id="org508a226"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
|
|
@ -810,12 +810,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org247a291" class="outline-3">
|
||||
<h3 id="org247a291"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org07aded8" class="outline-3">
|
||||
<h3 id="org07aded8"><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-org81b7500" class="outline-4">
|
||||
<h4 id="org81b7500"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org1b8bf9f" class="outline-4">
|
||||
<h4 id="org1b8bf9f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
|
|
@ -824,10 +824,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff9f6d2" class="outline-4">
|
||||
<h4 id="orgff9f6d2"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org61bc0a9" class="outline-4">
|
||||
<h4 id="org61bc0a9"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org173a954" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3216e51" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f53687" class="outline-4">
|
||||
<h4 id="org9f53687"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org70ce2cc" class="outline-4">
|
||||
<h4 id="org70ce2cc"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
|
|
@ -927,8 +927,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cf36c2" class="outline-3">
|
||||
<h3 id="org2cf36c2"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org5ea478a" class="outline-3">
|
||||
<h3 id="org5ea478a"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
|
|
@ -937,8 +937,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc37c79d" class="outline-4">
|
||||
<h4 id="orgc37c79d"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgbe6bfd6" class="outline-4">
|
||||
<h4 id="orgbe6bfd6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
|
|
@ -947,10 +947,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2467f33" class="outline-4">
|
||||
<h4 id="org2467f33"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org33983cc" class="outline-4">
|
||||
<h4 id="org33983cc"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org43ad938" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org53714b6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1040,8 +1040,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4a65545" class="outline-4">
|
||||
<h4 id="org4a65545"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org133a0a6" class="outline-4">
|
||||
<h4 id="org133a0a6"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
|
|
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<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="#org77afd23">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org1931eb9">2. Precision</a></li>
|
||||
<li><a href="#orga15b2f3">3. Range</a></li>
|
||||
<li><a href="#orge83b2de">4. Helper functions</a></li>
|
||||
<li><a href="#orgcd1e866">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgc6a110f">2. Precision</a></li>
|
||||
<li><a href="#org603719a">3. Range</a></li>
|
||||
<li><a href="#org22bf8b7">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org77afd23" class="outline-2">
|
||||
<h2 id="org77afd23"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgcd1e866" class="outline-2">
|
||||
<h2 id="orgcd1e866"><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="orgb2d086e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga128ddc" 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-org1931eb9" class="outline-2">
|
||||
<h2 id="org1931eb9"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgc6a110f" class="outline-2">
|
||||
<h2 id="orgc6a110f"><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-orga15b2f3" class="outline-2">
|
||||
<h2 id="orga15b2f3"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org603719a" class="outline-2">
|
||||
<h2 id="org603719a"><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-orge83b2de" class="outline-2">
|
||||
<h2 id="orge83b2de"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org22bf8b7" class="outline-2">
|
||||
<h2 id="org22bf8b7"><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: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:07 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Sherman-Morrison-Woodbury</title>
|
||||
|
|
@ -333,86 +333,86 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org6d4042c">1. Headers</a></li>
|
||||
<li><a href="#orgbef1d8c">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org84d04dd">1. Headers</a></li>
|
||||
<li><a href="#orgdb3812b">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org47a198a">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgcaf4486">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc366b28">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0406cc1">2.1.2. C header</a></li>
|
||||
<li><a href="#org493001d">2.1.3. C source</a></li>
|
||||
<li><a href="#org3af0422">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgf1b97f3">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge4e4050">2.1.2. C header</a></li>
|
||||
<li><a href="#org9038978">2.1.3. C source</a></li>
|
||||
<li><a href="#orgfe10732">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org75dfa4f">3. Woodbury 2x2</a>
|
||||
<li><a href="#org8dc1d77">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org84b45ae">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgdb442d0">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3c5d9a1">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org2a3bd93">3.1.2. C header</a></li>
|
||||
<li><a href="#org33f0f27">3.1.3. C source</a></li>
|
||||
<li><a href="#org75fca3a">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4133703">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf80537e">3.1.2. C header</a></li>
|
||||
<li><a href="#org011c0ef">3.1.3. C source</a></li>
|
||||
<li><a href="#org6af0f95">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1445a43">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgf74bb28">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orge3fe31d">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org3ebaabb">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org6085c85">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgffd6055">4.1.2. C header</a></li>
|
||||
<li><a href="#orge70e328">4.1.3. C source</a></li>
|
||||
<li><a href="#org54d3167">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org165cbdc">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbf3653e">4.1.2. C header</a></li>
|
||||
<li><a href="#org6539f4e">4.1.3. C source</a></li>
|
||||
<li><a href="#orga0e2df1">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org363207c">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orge1e5cc2">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orge1143ac">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org801ac1b">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org016be9f">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org87b7afe">5.1.2. C header</a></li>
|
||||
<li><a href="#orgb72b0a0">5.1.3. C source</a></li>
|
||||
<li><a href="#org017272a">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org4011e04">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org2efd282">5.1.2. C header</a></li>
|
||||
<li><a href="#org2786221">5.1.3. C source</a></li>
|
||||
<li><a href="#orge6b0957">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgead9e82">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgdf99b2d">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org2089ce8">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orge5fb6be">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org768349c">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org183d0d2">6.1.2. C header</a></li>
|
||||
<li><a href="#org9bc39d2">6.1.3. C source</a></li>
|
||||
<li><a href="#org33adabe">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgc8d08e4">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org6a6f813">6.1.2. C header</a></li>
|
||||
<li><a href="#orge512d8e">6.1.3. C source</a></li>
|
||||
<li><a href="#org2aa113c">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org02af9c9">7. Helper Functions</a>
|
||||
<li><a href="#orgad18d80">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org025915a">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgafc568f">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3ecf6fd">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org2d0c588">7.1.2. C header</a></li>
|
||||
<li><a href="#orga902cac">7.1.3. C source</a></li>
|
||||
<li><a href="#orgc971264">7.1.4. Performance</a></li>
|
||||
<li><a href="#org694e440">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org0a3a635">7.1.2. C header</a></li>
|
||||
<li><a href="#org6b03219">7.1.3. C source</a></li>
|
||||
<li><a href="#org1a2e954">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6779642">8. End of files</a></li>
|
||||
<li><a href="#org032b6ed">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d4042c" class="outline-2">
|
||||
<h2 id="org6d4042c"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org84d04dd" class="outline-2">
|
||||
<h2 id="org84d04dd"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;">"qmckl.h"</span>
|
||||
|
|
@ -431,12 +431,12 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbef1d8c" class="outline-2">
|
||||
<h2 id="orgbef1d8c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgdb3812b" class="outline-2">
|
||||
<h2 id="orgdb3812b"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org47a198a" class="outline-3">
|
||||
<h3 id="org47a198a"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgcaf4486" class="outline-3">
|
||||
<h3 id="orgcaf4486"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
|
||||
|
|
@ -478,7 +478,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orga470f36" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0fabcfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -557,8 +557,8 @@ from applying the updates to the original matrix.
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc366b28" class="outline-4">
|
||||
<h4 id="orgc366b28"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf1b97f3" class="outline-4">
|
||||
<h4 id="orgf1b97f3"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
|
|
@ -573,8 +573,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0406cc1" class="outline-4">
|
||||
<h4 id="org0406cc1"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge4e4050" class="outline-4">
|
||||
<h4 id="orge4e4050"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison</span> (
|
||||
|
|
@ -592,8 +592,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org493001d" class="outline-4">
|
||||
<h4 id="org493001d"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9038978" class="outline-4">
|
||||
<h4 id="org9038978"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
|
|
@ -663,8 +663,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3af0422" class="outline-4">
|
||||
<h4 id="org3af0422"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgfe10732" class="outline-4">
|
||||
<h4 id="orgfe10732"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
|
||||
|
|
@ -676,12 +676,12 @@ where applying the update causes singular behaviour.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75dfa4f" class="outline-2">
|
||||
<h2 id="org75dfa4f"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org8dc1d77" class="outline-2">
|
||||
<h2 id="org8dc1d77"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org84b45ae" class="outline-3">
|
||||
<h3 id="org84b45ae"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgdb442d0" class="outline-3">
|
||||
<h3 id="orgdb442d0"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
|
||||
|
|
@ -705,7 +705,7 @@ from applying the updates to the original matrix.
|
|||
|
||||
|
||||
|
||||
<table id="org112653a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee97f14" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -777,8 +777,8 @@ from applying the updates to the original matrix.
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c5d9a1" class="outline-4">
|
||||
<h4 id="org3c5d9a1"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4133703" class="outline-4">
|
||||
<h4 id="org4133703"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
|
|
@ -792,8 +792,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a3bd93" class="outline-4">
|
||||
<h4 id="org2a3bd93"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf80537e" class="outline-4">
|
||||
<h4 id="orgf80537e"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_2</span> (
|
||||
|
|
@ -810,8 +810,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33f0f27" class="outline-4">
|
||||
<h4 id="org33f0f27"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org011c0ef" class="outline-4">
|
||||
<h4 id="org011c0ef"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
|
|
@ -898,8 +898,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org75fca3a" class="outline-4">
|
||||
<h4 id="org75fca3a"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6af0f95" class="outline-4">
|
||||
<h4 id="org6af0f95"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 2 rank-1 updates and
|
||||
|
|
@ -910,12 +910,12 @@ it is sure they will not result in a singular matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1445a43" class="outline-2">
|
||||
<h2 id="org1445a43"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgf74bb28" class="outline-2">
|
||||
<h2 id="orgf74bb28"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orge3fe31d" class="outline-3">
|
||||
<h3 id="orge3fe31d"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org3ebaabb" class="outline-3">
|
||||
<h3 id="org3ebaabb"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
|
||||
|
|
@ -936,7 +936,7 @@ from applying the updates to the original matrix.
|
|||
|
||||
|
||||
|
||||
<table id="orgb1d8fdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc352aee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1008,8 +1008,8 @@ from applying the updates to the original matrix.
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6085c85" class="outline-4">
|
||||
<h4 id="org6085c85"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org165cbdc" class="outline-4">
|
||||
<h4 id="org165cbdc"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>qmckl_null_context</code></li>
|
||||
|
|
@ -1023,8 +1023,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffd6055" class="outline-4">
|
||||
<h4 id="orgffd6055"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbf3653e" class="outline-4">
|
||||
<h4 id="orgbf3653e"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_woodbury_3</span> (
|
||||
|
|
@ -1041,8 +1041,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge70e328" class="outline-4">
|
||||
<h4 id="orge70e328"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6539f4e" class="outline-4">
|
||||
<h4 id="org6539f4e"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
|
|
@ -1144,8 +1144,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org54d3167" class="outline-4">
|
||||
<h4 id="org54d3167"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga0e2df1" class="outline-4">
|
||||
<h4 id="orga0e2df1"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
|
|
@ -1156,12 +1156,12 @@ it is sure they will not result in a singular matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org363207c" class="outline-2">
|
||||
<h2 id="org363207c"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orge1e5cc2" class="outline-2">
|
||||
<h2 id="orge1e5cc2"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orge1143ac" class="outline-3">
|
||||
<h3 id="orge1143ac"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org801ac1b" class="outline-3">
|
||||
<h3 id="org801ac1b"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-5-1">
|
||||
<p>
|
||||
This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
|
||||
|
|
@ -1183,7 +1183,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org2522016" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org08f3103" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1267,8 +1267,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org016be9f" class="outline-4">
|
||||
<h4 id="org016be9f"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4011e04" class="outline-4">
|
||||
<h4 id="org4011e04"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-5-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
|
|
@ -1283,8 +1283,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org87b7afe" class="outline-4">
|
||||
<h4 id="org87b7afe"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2efd282" class="outline-4">
|
||||
<h4 id="org2efd282"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-5-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_splitting</span> (
|
||||
|
|
@ -1302,8 +1302,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb72b0a0" class="outline-4">
|
||||
<h4 id="orgb72b0a0"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2786221" class="outline-4">
|
||||
<h4 id="org2786221"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-5-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
|
|
@ -1343,8 +1343,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org017272a" class="outline-4">
|
||||
<h4 id="org017272a"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orge6b0957" class="outline-4">
|
||||
<h4 id="orge6b0957"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-5-1-4">
|
||||
<p>
|
||||
This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
|
||||
|
|
@ -1354,12 +1354,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgead9e82" class="outline-2">
|
||||
<h2 id="orgead9e82"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgdf99b2d" class="outline-2">
|
||||
<h2 id="orgdf99b2d"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org2089ce8" class="outline-3">
|
||||
<h3 id="org2089ce8"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orge5fb6be" class="outline-3">
|
||||
<h3 id="orge5fb6be"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div class="outline-text-3" id="text-6-1">
|
||||
<p>
|
||||
The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
|
||||
|
|
@ -1374,7 +1374,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="org734c22b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3e3c549" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1454,8 +1454,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org768349c" class="outline-4">
|
||||
<h4 id="org768349c"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc8d08e4" class="outline-4">
|
||||
<h4 id="orgc8d08e4"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-6-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
|
|
@ -1470,8 +1470,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org183d0d2" class="outline-4">
|
||||
<h4 id="org183d0d2"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6a6f813" class="outline-4">
|
||||
<h4 id="org6a6f813"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-6-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_sherman_morrison_smw32s</span> (
|
||||
|
|
@ -1489,8 +1489,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bc39d2" class="outline-4">
|
||||
<h4 id="org9bc39d2"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge512d8e" class="outline-4">
|
||||
<h4 id="orge512d8e"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-6-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
|
|
@ -1568,8 +1568,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33adabe" class="outline-4">
|
||||
<h4 id="org33adabe"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org2aa113c" class="outline-4">
|
||||
<h4 id="org2aa113c"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div class="outline-text-4" id="text-6-1-4">
|
||||
<p>
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
|
|
@ -1579,8 +1579,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02af9c9" class="outline-2">
|
||||
<h2 id="org02af9c9"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-orgad18d80" class="outline-2">
|
||||
<h2 id="orgad18d80"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div class="outline-text-2" id="text-7">
|
||||
<p>
|
||||
Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
|
||||
|
|
@ -1588,8 +1588,8 @@ These functions can only be used internally by the kernels in this module.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org025915a" class="outline-3">
|
||||
<h3 id="org025915a"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgafc568f" class="outline-3">
|
||||
<h3 id="orgafc568f"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div class="outline-text-3" id="text-7-1">
|
||||
<p>
|
||||
<code>qmckl_slagel_splitting</code> is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
|
||||
|
|
@ -1609,7 +1609,7 @@ If the determinant of the Slater-matrix is passed, it will be updated to the det
|
|||
from applying the updates to the original matrix.
|
||||
</p>
|
||||
|
||||
<table id="orga26f352" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9433511" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -1703,8 +1703,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3ecf6fd" class="outline-4">
|
||||
<h4 id="org3ecf6fd"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org694e440" class="outline-4">
|
||||
<h4 id="org694e440"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-7-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>LDS >= 2</code></li>
|
||||
|
|
@ -1721,8 +1721,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d0c588" class="outline-4">
|
||||
<h4 id="org2d0c588"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0a3a635" class="outline-4">
|
||||
<h4 id="org0a3a635"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-7-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #0000ff;">qmckl_slagel_splitting</span> (
|
||||
|
|
@ -1742,8 +1742,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga902cac" class="outline-4">
|
||||
<h4 id="orga902cac"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6b03219" class="outline-4">
|
||||
<h4 id="org6b03219"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div class="outline-text-4" id="text-7-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdbool.h></span>
|
||||
|
|
@ -1821,8 +1821,8 @@ from applying the updates to the original matrix.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc971264" class="outline-4">
|
||||
<h4 id="orgc971264"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org1a2e954" class="outline-4">
|
||||
<h4 id="org1a2e954"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-7-1-4">
|
||||
<p>
|
||||
This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
|
||||
|
|
@ -1833,8 +1833,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6779642" class="outline-2">
|
||||
<h2 id="org6779642"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org032b6ed" class="outline-2">
|
||||
<h2 id="org032b6ed"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
|
|
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Data for Tests</title>
|
||||
|
|
@ -233,27 +233,27 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8b9abf8">1. CHBrClF</a>
|
||||
<li><a href="#orgd31a114">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org6f8c964">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org329dc1c">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgc19ea6b">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org106dc8d">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org1cfce32">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgf280389">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgd5e3d16">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org1681713">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc2e2229">2. N2</a>
|
||||
<li><a href="#org047bc56">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org9d748bf">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7424492">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org9f823e5">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org5916072">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7937291">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org8e42394">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b9abf8" class="outline-2">
|
||||
<h2 id="org8b9abf8"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgd31a114" class="outline-2">
|
||||
<h2 id="orgd31a114"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This test is the all-electron Hartree-Fock wave function of CHClBr,
|
||||
|
|
@ -337,8 +337,8 @@ and with a high maximum angular momentum.
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6f8c964" class="outline-3">
|
||||
<h3 id="org6f8c964"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org1cfce32" class="outline-3">
|
||||
<h3 id="org1cfce32"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<pre class="example">
|
||||
5
|
||||
|
|
@ -368,8 +368,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org329dc1c" class="outline-3">
|
||||
<h3 id="org329dc1c"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgf280389" class="outline-3">
|
||||
<h3 id="orgf280389"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<pre class="example">
|
||||
HYDROGEN
|
||||
|
|
@ -1288,8 +1288,8 @@ F 1
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc19ea6b" class="outline-3">
|
||||
<h3 id="orgc19ea6b"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgd5e3d16" class="outline-3">
|
||||
<h3 id="orgd5e3d16"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_mo_num</span> ((<span style="color: #228b22;">int64_t</span>) 224)
|
||||
|
|
@ -60213,8 +60213,8 @@ F 1
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org106dc8d" class="outline-3">
|
||||
<h3 id="org106dc8d"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org1681713" class="outline-3">
|
||||
<h3 id="org1681713"><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.
|
||||
|
|
@ -60373,8 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc2e2229" class="outline-2">
|
||||
<h2 id="orgc2e2229"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-org047bc56" class="outline-2">
|
||||
<h2 id="org047bc56"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
|
|
@ -60415,8 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9d748bf" class="outline-3">
|
||||
<h3 id="org9d748bf"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org5916072" class="outline-3">
|
||||
<h3 id="org5916072"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
|
|
@ -60443,8 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7424492" class="outline-3">
|
||||
<h3 id="org7424492"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org7937291" class="outline-3">
|
||||
<h3 id="org7937291"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
|
|
@ -60473,8 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f823e5" class="outline-3">
|
||||
<h3 id="org9f823e5"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org8e42394" class="outline-3">
|
||||
<h3 id="org8e42394"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
|
|
@ -60573,7 +60573,7 @@ Ramon Panades Baruetta.
|
|||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:07 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>TREXIO I/O library</title>
|
||||
|
|
@ -311,53 +311,53 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org4da3f4c">1. Local functions</a>
|
||||
<li><a href="#orge43c33e">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org99f8e17">1.1. Open file</a></li>
|
||||
<li><a href="#org1807182">1.2. Electron</a></li>
|
||||
<li><a href="#orga5be20f">1.3. Nucleus</a>
|
||||
<li><a href="#org8046c41">1.1. Open file</a></li>
|
||||
<li><a href="#org5d2a244">1.2. Electron</a></li>
|
||||
<li><a href="#org172f0d4">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org5699bf4">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org7ec1dde">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orgd0044ab">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org575ca81">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgdfe9169">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org9c23972">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0271213">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org46f51a1">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#orga0afad3">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org1ee19b7">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org2d23b01">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org680c646">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgdb7148e">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org910f2df">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org70253d0">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org42f68d0">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org1666e73">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org0cbfad4">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org1d04665">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org4cf0dea">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org6f49515">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orge954416">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org5bb494f">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3c1b27c">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org5bafdb0">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org39d4cb0">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org36d323b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org905757e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf19f566">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga67a685">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgfefad6e">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgac0e343">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org9027acd">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org9b85dd3">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org79d3f3e">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org49998d4">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7aca11">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgdc47637">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org8f6198a">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org7e3a965">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org8f79994">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgfa9c113">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga459e12">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgd12ab35">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3379dc7">2. Read everything</a></li>
|
||||
<li><a href="#org1dddd19">3. Test</a>
|
||||
<li><a href="#org9e8594e">2. Read everything</a></li>
|
||||
<li><a href="#org9090b73">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org232379f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org88e8303">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4191c8a">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orga79e80e">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgd7145db">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgb708bb7">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org6691caa">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgf142995">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4da3f4c" class="outline-2">
|
||||
<h2 id="org4da3f4c"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orge43c33e" class="outline-2">
|
||||
<h2 id="orge43c33e"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Functions defined in this section are all local: they should not be
|
||||
|
|
@ -390,8 +390,8 @@ In the functions defined in this section, we use as local variables
|
|||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org99f8e17" class="outline-3">
|
||||
<h3 id="org99f8e17"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org8046c41" class="outline-3">
|
||||
<h3 id="org8046c41"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
We first define a helper function to open a file by first trying to
|
||||
|
|
@ -423,8 +423,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1807182" class="outline-3">
|
||||
<h3 id="org1807182"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org5d2a244" class="outline-3">
|
||||
<h3 id="org5d2a244"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In this section we read all the data into the electron data structure.
|
||||
|
|
@ -475,8 +475,8 @@ We read the number of up-spin and down-spin electrons.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5be20f" class="outline-3">
|
||||
<h3 id="orga5be20f"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org172f0d4" class="outline-3">
|
||||
<h3 id="org172f0d4"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
||||
|
|
@ -496,8 +496,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5699bf4" class="outline-4">
|
||||
<h4 id="org5699bf4"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org575ca81" class="outline-4">
|
||||
<h4 id="org575ca81"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div class="outline-text-4" id="text-1-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
||||
|
|
@ -520,8 +520,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7ec1dde" class="outline-4">
|
||||
<h4 id="org7ec1dde"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgdfe9169" class="outline-4">
|
||||
<h4 id="orgdfe9169"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -562,8 +562,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0044ab" class="outline-4">
|
||||
<h4 id="orgd0044ab"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org9c23972" class="outline-4">
|
||||
<h4 id="org9c23972"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
|
|
@ -619,8 +619,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0271213" class="outline-3">
|
||||
<h3 id="org0271213"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org46f51a1" class="outline-3">
|
||||
<h3 id="org46f51a1"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
|
|
@ -646,8 +646,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0afad3" class="outline-4">
|
||||
<h4 id="orga0afad3"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org5bb494f" class="outline-4">
|
||||
<h4 id="org5bb494f"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
|
|
@ -678,8 +678,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ee19b7" class="outline-4">
|
||||
<h4 id="org1ee19b7"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3c1b27c" class="outline-4">
|
||||
<h4 id="org3c1b27c"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
|
|
@ -703,8 +703,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d23b01" class="outline-4">
|
||||
<h4 id="org2d23b01"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org5bafdb0" class="outline-4">
|
||||
<h4 id="org5bafdb0"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
|
|
@ -728,8 +728,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org680c646" class="outline-4">
|
||||
<h4 id="org680c646"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org39d4cb0" class="outline-4">
|
||||
<h4 id="org39d4cb0"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
|
|
@ -753,8 +753,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb7148e" class="outline-4">
|
||||
<h4 id="orgdb7148e"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org36d323b" class="outline-4">
|
||||
<h4 id="org36d323b"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -836,8 +836,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org910f2df" class="outline-4">
|
||||
<h4 id="org910f2df"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org905757e" class="outline-4">
|
||||
<h4 id="org905757e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -922,8 +922,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org70253d0" class="outline-4">
|
||||
<h4 id="org70253d0"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orgf19f566" class="outline-4">
|
||||
<h4 id="orgf19f566"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -968,8 +968,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org42f68d0" class="outline-4">
|
||||
<h4 id="org42f68d0"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orga67a685" class="outline-4">
|
||||
<h4 id="orga67a685"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1053,8 +1053,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1666e73" class="outline-4">
|
||||
<h4 id="org1666e73"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgfefad6e" class="outline-4">
|
||||
<h4 id="orgfefad6e"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1134,8 +1134,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cbfad4" class="outline-4">
|
||||
<h4 id="org0cbfad4"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgac0e343" class="outline-4">
|
||||
<h4 id="orgac0e343"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1180,8 +1180,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d04665" class="outline-4">
|
||||
<h4 id="org1d04665"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org9027acd" class="outline-4">
|
||||
<h4 id="org9027acd"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1226,8 +1226,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4cf0dea" class="outline-4">
|
||||
<h4 id="org4cf0dea"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org9b85dd3" class="outline-4">
|
||||
<h4 id="org9b85dd3"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1272,8 +1272,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6f49515" class="outline-4">
|
||||
<h4 id="org6f49515"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org79d3f3e" class="outline-4">
|
||||
<h4 id="org79d3f3e"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1318,8 +1318,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge954416" class="outline-4">
|
||||
<h4 id="orge954416"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-org49998d4" class="outline-4">
|
||||
<h4 id="org49998d4"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1374,8 +1374,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf7aca11" class="outline-3">
|
||||
<h3 id="orgf7aca11"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgdc47637" class="outline-3">
|
||||
<h3 id="orgdc47637"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
|
|
@ -1401,8 +1401,8 @@ In this section we read the MO coefficients.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f6198a" class="outline-4">
|
||||
<h4 id="org8f6198a"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org8f79994" class="outline-4">
|
||||
<h4 id="org8f79994"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
|
|
@ -1425,8 +1425,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e3a965" class="outline-4">
|
||||
<h4 id="org7e3a965"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgfa9c113" class="outline-4">
|
||||
<h4 id="orgfa9c113"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
|
|
@ -1475,12 +1475,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga459e12" class="outline-3">
|
||||
<h3 id="orga459e12"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgd12ab35" class="outline-3">
|
||||
<h3 id="orgd12ab35"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3379dc7" class="outline-2">
|
||||
<h2 id="org3379dc7"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org9e8594e" class="outline-2">
|
||||
<h2 id="org9e8594e"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
|
|
@ -1561,8 +1561,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dddd19" class="outline-2">
|
||||
<h2 id="org1dddd19"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org9090b73" class="outline-2">
|
||||
<h2 id="org9090b73"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
|
|
@ -1596,8 +1596,8 @@ rc = qmckl_trexio_read(context, fname);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org232379f" class="outline-4">
|
||||
<h4 id="org232379f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgd7145db" class="outline-4">
|
||||
<h4 id="orgd7145db"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
|
|
@ -1615,8 +1615,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org88e8303" class="outline-4">
|
||||
<h4 id="org88e8303"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgb708bb7" class="outline-4">
|
||||
<h4 id="orgb708bb7"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
|
|
@ -1656,8 +1656,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4191c8a" class="outline-4">
|
||||
<h4 id="org4191c8a"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org6691caa" class="outline-4">
|
||||
<h4 id="org6691caa"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
|
|
@ -1765,8 +1765,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga79e80e" class="outline-4">
|
||||
<h4 id="orga79e80e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgf142995" class="outline-4">
|
||||
<h4 id="orgf142995"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
|
|
@ -1796,7 +1796,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:07</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<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="#org062c2ba">1. Matrix operations</a>
|
||||
<li><a href="#org11f5ecf">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org0011dc1">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orga6d2d48">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org02bdf7e">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgef98854">1.1.2. C header</a></li>
|
||||
<li><a href="#org09a77a3">1.1.3. Source</a></li>
|
||||
<li><a href="#org61ce73b">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb02f2f3">1.1.2. C header</a></li>
|
||||
<li><a href="#org00b126c">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-org062c2ba" class="outline-2">
|
||||
<h2 id="org062c2ba"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org11f5ecf" class="outline-2">
|
||||
<h2 id="org11f5ecf"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org0011dc1" class="outline-3">
|
||||
<h3 id="org0011dc1"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orga6d2d48" class="outline-3">
|
||||
<h3 id="orga6d2d48"><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="org3981f1a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org33c9034" 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-org02bdf7e" class="outline-4">
|
||||
<h4 id="org02bdf7e"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org61ce73b" class="outline-4">
|
||||
<h4 id="org61ce73b"><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-orgef98854" class="outline-4">
|
||||
<h4 id="orgef98854"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb02f2f3" class="outline-4">
|
||||
<h4 id="orgb02f2f3"><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-org09a77a3" class="outline-4">
|
||||
<h4 id="org09a77a3"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org00b126c" class="outline-4">
|
||||
<h4 id="org00b126c"><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: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</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>
|
||||
<!-- 2022-01-06 Thu 18:08 -->
|
||||
<!-- 2022-01-08 Sat 14:20 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Verificarlo CI</title>
|
||||
|
|
@ -311,22 +311,22 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org481e101">1. Verificarlo probes</a>
|
||||
<li><a href="#org50bf07d">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org8fc4b26">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org7b27d45">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org0aa8925">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org633bb47">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgf6fc583">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd337629">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgdf2ba31">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgba7ab54">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgc6ac899">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgafa2a04">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgea9bd94">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org2c879a4">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org481e101" class="outline-2">
|
||||
<h2 id="org481e101"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org50bf07d" class="outline-2">
|
||||
<h2 id="org50bf07d"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
This file contains utility functions to enable the Verificarlo
|
||||
|
|
@ -377,8 +377,8 @@ To learn more about Verificarlo CI :
|
|||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8fc4b26" class="outline-3">
|
||||
<h3 id="org8fc4b26"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orgd337629" class="outline-3">
|
||||
<h3 id="orgd337629"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
|
|
@ -398,8 +398,8 @@ To learn more about Verificarlo CI :
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b27d45" class="outline-3">
|
||||
<h3 id="org7b27d45"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgdf2ba31" class="outline-3">
|
||||
<h3 id="orgdf2ba31"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a standard probe</li>
|
||||
|
|
@ -434,8 +434,8 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0aa8925" class="outline-3">
|
||||
<h3 id="org0aa8925"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgba7ab54" class="outline-3">
|
||||
<h3 id="orgba7ab54"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
|
|
@ -475,8 +475,8 @@ and accuracy
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org633bb47" class="outline-3">
|
||||
<h3 id="org633bb47"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgc6ac899" class="outline-3">
|
||||
<h3 id="orgc6ac899"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<ul class="org-ul">
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
|
|
@ -516,8 +516,8 @@ and accuracy
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf6fc583" class="outline-3">
|
||||
<h3 id="orgf6fc583"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orgafa2a04" class="outline-3">
|
||||
<h3 id="orgafa2a04"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> VFC_CI
|
||||
|
|
@ -538,8 +538,8 @@ and accuracy
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea9bd94" class="outline-2">
|
||||
<h2 id="orgea9bd94"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org2c879a4" class="outline-2">
|
||||
<h2 id="org2c879a4"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
|
|
@ -663,7 +663,7 @@ and accuracy
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2022-01-06 Thu 18:08</p>
|
||||
<p class="date">Created: 2022-01-08 Sat 14:20</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user