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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-12-12 Sun 19:04 -->
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<!-- 2021-12-14 Tue 09:44 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-12-12 Sun 19:04</p>
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<p class="date">Created: 2021-12-14 Tue 09:44</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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qmckl.html
102
qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-12-12 Sun 19:04 -->
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<!-- 2021-12-14 Tue 09:44 -->
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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="#orgc2f8000">1. Using QMCkl</a></li>
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<li><a href="#orgefd200e">2. Developing in QMCkl</a>
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<li><a href="#orgab74a83">1. Using QMCkl</a></li>
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||||
<li><a href="#org5412c18">2. Developing in QMCkl</a>
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||||
<ul>
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<li><a href="#orgdccff3f">2.1. Literate programming</a></li>
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<li><a href="#org6011c9f">2.2. Source code editing</a></li>
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<li><a href="#org29c53b7">2.3. Choice of the programming language</a></li>
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<li><a href="#orgce7c57c">2.4. Coding rules</a></li>
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<li><a href="#orgd6f0e3f">2.5. Design of the library</a></li>
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<li><a href="#org3f914f0">2.6. Naming conventions</a></li>
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<li><a href="#org6daf732">2.7. Application programming interface</a></li>
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<li><a href="#orge5604f9">2.8. Global state</a></li>
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<li><a href="#org440860f">2.9. Headers</a></li>
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<li><a href="#orgc225a7c">2.10. Low-level functions</a></li>
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<li><a href="#orgf5c707e">2.11. High-level functions</a></li>
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<li><a href="#org15e62a3">2.12. Numerical precision</a></li>
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<li><a href="#org8d45f64">2.13. Algorithms</a></li>
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<li><a href="#org0eb11fd">2.1. Literate programming</a></li>
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<li><a href="#org12ac7a7">2.2. Source code editing</a></li>
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<li><a href="#orgdbf37cb">2.3. Choice of the programming language</a></li>
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<li><a href="#orgdcb129a">2.4. Coding rules</a></li>
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<li><a href="#orgffea1ec">2.5. Design of the library</a></li>
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<li><a href="#org91b48e6">2.6. Naming conventions</a></li>
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<li><a href="#orgce408b3">2.7. Application programming interface</a></li>
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<li><a href="#org431972d">2.8. Global state</a></li>
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<li><a href="#org0380d6e">2.9. Headers</a></li>
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<li><a href="#orgdebde9a">2.10. Low-level functions</a></li>
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<li><a href="#org0637504">2.11. High-level functions</a></li>
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<li><a href="#org176357d">2.12. Numerical precision</a></li>
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<li><a href="#orgc5bcc62">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-orgc2f8000" class="outline-2">
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<h2 id="orgc2f8000"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgab74a83" class="outline-2">
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<h2 id="orgab74a83"><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-orgefd200e" class="outline-2">
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<h2 id="orgefd200e"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org5412c18" class="outline-2">
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<h2 id="org5412c18"><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-orgdccff3f" class="outline-3">
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<h3 id="orgdccff3f"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org0eb11fd" class="outline-3">
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<h3 id="org0eb11fd"><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-org6011c9f" class="outline-3">
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<h3 id="org6011c9f"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org12ac7a7" class="outline-3">
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<h3 id="org12ac7a7"><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-org29c53b7" class="outline-3">
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<h3 id="org29c53b7"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgdbf37cb" class="outline-3">
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<h3 id="orgdbf37cb"><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-orgce7c57c" class="outline-3">
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<h3 id="orgce7c57c"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgdcb129a" class="outline-3">
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<h3 id="orgdcb129a"><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-orgd6f0e3f" class="outline-3">
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<h3 id="orgd6f0e3f"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orgffea1ec" class="outline-3">
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<h3 id="orgffea1ec"><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-org3f914f0" class="outline-3">
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<h3 id="org3f914f0"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org91b48e6" class="outline-3">
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<h3 id="org91b48e6"><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-org6daf732" class="outline-3">
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<h3 id="org6daf732"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-orgce408b3" class="outline-3">
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<h3 id="orgce408b3"><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-orge5604f9" class="outline-3">
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<h3 id="orge5604f9"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org431972d" class="outline-3">
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||||
<h3 id="org431972d"><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="org9613a0f">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org68f8f9a">=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-org440860f" class="outline-3">
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<h3 id="org440860f"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-org0380d6e" class="outline-3">
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||||
<h3 id="org0380d6e"><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-orgc225a7c" class="outline-3">
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<h3 id="orgc225a7c"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orgdebde9a" class="outline-3">
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<h3 id="orgdebde9a"><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="#org9613a0f"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org68f8f9a"><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-orgf5c707e" class="outline-3">
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<h3 id="orgf5c707e"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org0637504" class="outline-3">
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<h3 id="org0637504"><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="#org9613a0f"><code>context</code></a> variable.
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the <a href="#org68f8f9a"><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-org15e62a3" class="outline-3">
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<h3 id="org15e62a3"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org176357d" class="outline-3">
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<h3 id="org176357d"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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<p>
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The number of bits of precision required for a function should be
|
||||
given as an input of low-level computational functions. This input
|
||||
will be used to define the values of the different thresholds that
|
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might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#org9613a0f"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org68f8f9a"><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-org8d45f64" class="outline-3">
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<h3 id="org8d45f64"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-orgc5bcc62" class="outline-3">
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<h3 id="orgc5bcc62"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
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||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
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||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
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</body>
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||||
|
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qmckl_ao.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-12-12 Sun 19:04 -->
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<!-- 2021-12-14 Tue 09:44 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Atomic Orbitals</title>
|
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@ -333,71 +333,71 @@ for the JavaScript code in this tag.
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<h2>Table of Contents</h2>
|
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<div id="text-table-of-contents">
|
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<ul>
|
||||
<li><a href="#orgbc1cea1">1. Context</a>
|
||||
<li><a href="#org7b00be2">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org25c60f0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd9c578b">1.2. Access functions</a></li>
|
||||
<li><a href="#org31d400f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7b3fcf5">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org89d0ae1">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd6a4ab1">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdf046bf">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org329c89e">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
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<li><a href="#org7423c46">2. Radial part</a>
|
||||
<li><a href="#org27c7907">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgc08014d">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org6325016">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org173bd67">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org8cbbead">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orga5ddcda">2.5. Computation of primitives</a>
|
||||
<li><a href="#orge7907c4">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org371129b">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgbc9c99e">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org9ed9cc0">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org782e8d6">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#org5192477">2.5.1. Get</a></li>
|
||||
<li><a href="#orgfe68ced">2.5.2. Provide</a></li>
|
||||
<li><a href="#org57e3d1c">2.5.3. Compute</a></li>
|
||||
<li><a href="#org5628cd6">2.5.4. Test</a></li>
|
||||
<li><a href="#orgd66b135">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#orga00a4c8">2.5.1. Get</a></li>
|
||||
<li><a href="#org3281d44">2.5.2. Provide</a></li>
|
||||
<li><a href="#org7bf8bc1">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgdf24f77">2.5.4. Test</a></li>
|
||||
<li><a href="#org9608cc7">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org76b7181">2.6. Computation of shells</a>
|
||||
<li><a href="#orge535a94">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#org3cbc5e4">2.6.1. Get</a></li>
|
||||
<li><a href="#orgb348abe">2.6.2. Provide</a></li>
|
||||
<li><a href="#orgc8d17b4">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgb68228c">2.6.4. Test</a></li>
|
||||
<li><a href="#orgf0dd927">2.6.1. Get</a></li>
|
||||
<li><a href="#org89986a0">2.6.2. Provide</a></li>
|
||||
<li><a href="#orgcf5f6b0">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgfd4b3c7">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org62d9b6c">3. Polynomial part</a>
|
||||
<li><a href="#orgc0086eb">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org45b7da7">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org69016d2">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0c11632">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgad0c370">3.1.2. C Header</a></li>
|
||||
<li><a href="#org67c3e15">3.1.3. Source</a></li>
|
||||
<li><a href="#org2b6b39c">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgdb23d59">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgbfd99ea">3.1.6. Test</a></li>
|
||||
<li><a href="#org0b56b6a">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4235110">3.1.2. C Header</a></li>
|
||||
<li><a href="#org2deb8d9">3.1.3. Source</a></li>
|
||||
<li><a href="#org8da3a37">3.1.4. C interface</a></li>
|
||||
<li><a href="#orga92c182">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org82469d5">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org22e1fdf">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org1f34c8a">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org15224be">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org1dd359c">3.2.2. C Header</a></li>
|
||||
<li><a href="#org396ad74">3.2.3. Source</a></li>
|
||||
<li><a href="#orgcb1b80b">3.2.4. C interface</a></li>
|
||||
<li><a href="#org4bb17a7">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org3f3f7d5">3.2.6. Test</a></li>
|
||||
<li><a href="#orgf95310f">3.2.1. Requirements</a></li>
|
||||
<li><a href="#orgd4ebccd">3.2.2. C Header</a></li>
|
||||
<li><a href="#org5e7e244">3.2.3. Source</a></li>
|
||||
<li><a href="#orgd487df0">3.2.4. C interface</a></li>
|
||||
<li><a href="#org1b6d737">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org5473e4e">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe8ac0c">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org23adcde">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org1f16da1">4.0.1. Get</a></li>
|
||||
<li><a href="#orge39916d">4.0.2. Provide</a></li>
|
||||
<li><a href="#orga955596">4.0.3. Compute</a></li>
|
||||
<li><a href="#orga455225">4.0.4. Test</a></li>
|
||||
<li><a href="#orge96072c">4.0.1. Get</a></li>
|
||||
<li><a href="#org7252706">4.0.2. Provide</a></li>
|
||||
<li><a href="#orgc954e9d">4.0.3. Compute</a></li>
|
||||
<li><a href="#org4cfce30">4.0.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -406,8 +406,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbc1cea1" class="outline-2">
|
||||
<h2 id="orgbc1cea1"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7b00be2" class="outline-2">
|
||||
<h2 id="org7b00be2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -679,8 +679,8 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
|
||||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25c60f0" class="outline-3">
|
||||
<h3 id="org25c60f0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org89d0ae1" class="outline-3">
|
||||
<h3 id="org89d0ae1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
||||
@ -756,8 +756,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9c578b" class="outline-3">
|
||||
<h3 id="orgd9c578b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd6a4ab1" class="outline-3">
|
||||
<h3 id="orgd6a4ab1"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
In the following functions, when an array is passed as an argument
|
||||
@ -777,8 +777,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org31d400f" class="outline-3">
|
||||
<h3 id="org31d400f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgdf046bf" class="outline-3">
|
||||
<h3 id="orgdf046bf"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -816,20 +816,20 @@ the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7b3fcf5" class="outline-3">
|
||||
<h3 id="org7b3fcf5"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org329c89e" class="outline-3">
|
||||
<h3 id="org329c89e"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7423c46" class="outline-2">
|
||||
<h2 id="org7423c46"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org27c7907" class="outline-2">
|
||||
<h2 id="org27c7907"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc08014d" class="outline-3">
|
||||
<h3 id="orgc08014d"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-orge7907c4" class="outline-3">
|
||||
<h3 id="orge7907c4"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
</div>
|
||||
<div id="outline-container-org6325016" class="outline-3">
|
||||
<h3 id="org6325016"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org371129b" class="outline-3">
|
||||
<h3 id="org371129b"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
@ -1061,18 +1061,18 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org173bd67" class="outline-3">
|
||||
<h3 id="org173bd67"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
<div id="outline-container-orgbc9c99e" class="outline-3">
|
||||
<h3 id="orgbc9c99e"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8cbbead" class="outline-3">
|
||||
<h3 id="org8cbbead"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
<div id="outline-container-org9ed9cc0" class="outline-3">
|
||||
<h3 id="org9ed9cc0"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
</div>
|
||||
<div id="outline-container-orga5ddcda" class="outline-3">
|
||||
<h3 id="orga5ddcda"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org782e8d6" class="outline-3">
|
||||
<h3 id="org782e8d6"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
</div>
|
||||
<div id="outline-container-org5192477" class="outline-4">
|
||||
<h4 id="org5192477"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orga00a4c8" class="outline-4">
|
||||
<h4 id="orga00a4c8"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_primitive_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">primitive_vgl</span>);
|
||||
@ -1081,14 +1081,14 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfe68ced" class="outline-4">
|
||||
<h4 id="orgfe68ced"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-org3281d44" class="outline-4">
|
||||
<h4 id="org3281d44"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57e3d1c" class="outline-4">
|
||||
<h4 id="org57e3d1c"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-org7bf8bc1" class="outline-4">
|
||||
<h4 id="org7bf8bc1"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org8557c1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23c5dba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5628cd6" class="outline-4">
|
||||
<h4 id="org5628cd6"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-orgdf24f77" class="outline-4">
|
||||
<h4 id="orgdf24f77"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd66b135" class="outline-4">
|
||||
<h4 id="orgd66b135"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-org9608cc7" class="outline-4">
|
||||
<h4 id="org9608cc7"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div class="outline-text-4" id="text-2-5-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">// <span style="color: #b22222;">j : electrons</span>
|
||||
@ -1261,12 +1261,12 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76b7181" class="outline-3">
|
||||
<h3 id="org76b7181"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-orge535a94" class="outline-3">
|
||||
<h3 id="orge535a94"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
</div>
|
||||
<div id="outline-container-org3cbc5e4" class="outline-4">
|
||||
<h4 id="org3cbc5e4"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgf0dd927" class="outline-4">
|
||||
<h4 id="orgf0dd927"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_basis_shell_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">shell_vgl</span>);
|
||||
@ -1275,14 +1275,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb348abe" class="outline-4">
|
||||
<h4 id="orgb348abe"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-org89986a0" class="outline-4">
|
||||
<h4 id="org89986a0"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8d17b4" class="outline-4">
|
||||
<h4 id="orgc8d17b4"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-orgcf5f6b0" class="outline-4">
|
||||
<h4 id="orgcf5f6b0"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="orgb20a4f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8668bde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb68228c" class="outline-4">
|
||||
<h4 id="orgb68228c"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-orgfd4b3c7" class="outline-4">
|
||||
<h4 id="orgfd4b3c7"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org62d9b6c" class="outline-2">
|
||||
<h2 id="org62d9b6c"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgc0086eb" class="outline-2">
|
||||
<h2 id="orgc0086eb"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Going from the atomic basis set to AOs implies a systematic
|
||||
@ -1530,8 +1530,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
|
||||
\end{eqnarray}
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org45b7da7" class="outline-3">
|
||||
<h3 id="org45b7da7"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org69016d2" class="outline-3">
|
||||
<h3 id="org69016d2"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
@ -1543,7 +1543,7 @@ the \(n\) points:
|
||||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org175c980" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1a7df9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c11632" class="outline-4">
|
||||
<h4 id="org0c11632"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0b56b6a" class="outline-4">
|
||||
<h4 id="org0b56b6a"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1615,8 +1615,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgad0c370" class="outline-4">
|
||||
<h4 id="orgad0c370"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org4235110" class="outline-4">
|
||||
<h4 id="org4235110"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
|
||||
@ -1631,8 +1631,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67c3e15" class="outline-4">
|
||||
<h4 id="org67c3e15"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2deb8d9" class="outline-4">
|
||||
<h4 id="org2deb8d9"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
@ -1683,15 +1683,15 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b6b39c" class="outline-4">
|
||||
<h4 id="org2b6b39c"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org8da3a37" class="outline-4">
|
||||
<h4 id="org8da3a37"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgdb23d59" class="outline-4">
|
||||
<h4 id="orgdb23d59"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orga92c182" class="outline-4">
|
||||
<h4 id="orga92c182"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbfd99ea" class="outline-4">
|
||||
<h4 id="orgbfd99ea"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-org82469d5" class="outline-4">
|
||||
<h4 id="org82469d5"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -1742,8 +1742,8 @@ the \(n\) points:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org22e1fdf" class="outline-3">
|
||||
<h3 id="org22e1fdf"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org1f34c8a" class="outline-3">
|
||||
<h3 id="org1f34c8a"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-3-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
@ -1788,7 +1788,7 @@ Laplacians at a given point in space, of all polynomials with an
|
||||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orga5b3fff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35ef399" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1867,8 +1867,8 @@ angular momentum up to <code>lmax</code>.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org15224be" class="outline-4">
|
||||
<h4 id="org15224be"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf95310f" class="outline-4">
|
||||
<h4 id="orgf95310f"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1893,8 +1893,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1dd359c" class="outline-4">
|
||||
<h4 id="org1dd359c"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-orgd4ebccd" class="outline-4">
|
||||
<h4 id="orgd4ebccd"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-3-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
||||
@ -1912,8 +1912,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org396ad74" class="outline-4">
|
||||
<h4 id="org396ad74"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-org5e7e244" class="outline-4">
|
||||
<h4 id="org5e7e244"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
@ -2047,16 +2047,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb1b80b" class="outline-4">
|
||||
<h4 id="orgcb1b80b"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-orgd487df0" class="outline-4">
|
||||
<h4 id="orgd487df0"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4bb17a7" class="outline-4">
|
||||
<h4 id="org4bb17a7"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org1b6d737" class="outline-4">
|
||||
<h4 id="org1b6d737"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f3f7d5" class="outline-4">
|
||||
<h4 id="org3f3f7d5"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org5473e4e" class="outline-4">
|
||||
<h4 id="org5473e4e"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-3-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
@ -2161,12 +2161,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe8ac0c" class="outline-2">
|
||||
<h2 id="orgbe8ac0c"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org23adcde" class="outline-2">
|
||||
<h2 id="org23adcde"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org1f16da1" class="outline-4">
|
||||
<h4 id="org1f16da1"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-orge96072c" class="outline-4">
|
||||
<h4 id="orge96072c"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-4-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_ao_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ao_vgl</span>);
|
||||
@ -2175,14 +2175,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge39916d" class="outline-4">
|
||||
<h4 id="orge39916d"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-org7252706" class="outline-4">
|
||||
<h4 id="org7252706"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga955596" class="outline-4">
|
||||
<h4 id="orga955596"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc954e9d" class="outline-4">
|
||||
<h4 id="orgc954e9d"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="org519fd83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6df7371" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2447,14 +2447,14 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga455225" class="outline-4">
|
||||
<h4 id="orga455225"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-org4cfce30" class="outline-4">
|
||||
<h4 id="org4cfce30"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,20 +333,20 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8457b83">1. Matrix operations</a>
|
||||
<li><a href="#orgd12fae3">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org5258df2">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#org6d60c08">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3dbfa8d">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org05ebf47">1.1.2. C header</a></li>
|
||||
<li><a href="#org5253d5d">1.1.3. Source</a></li>
|
||||
<li><a href="#orgbf01337">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb903405">1.1.2. C header</a></li>
|
||||
<li><a href="#org038fb97">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org101a4a1">1.2. <code>qmckl_adjugate</code></a>
|
||||
<li><a href="#orga2a183c">1.2. <code>qmckl_adjugate</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3b2fcb5">1.2.1. Requirements</a></li>
|
||||
<li><a href="#org23ddfd5">1.2.2. C header</a></li>
|
||||
<li><a href="#org9aa94c3">1.2.3. Source</a></li>
|
||||
<li><a href="#org3a619af">1.2.1. Requirements</a></li>
|
||||
<li><a href="#orga3aaf8a">1.2.2. C header</a></li>
|
||||
<li><a href="#orgf7df94a">1.2.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -355,12 +355,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8457b83" class="outline-2">
|
||||
<h2 id="org8457b83"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgd12fae3" class="outline-2">
|
||||
<h2 id="orgd12fae3"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org5258df2" class="outline-3">
|
||||
<h3 id="org5258df2"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org6d60c08" class="outline-3">
|
||||
<h3 id="org6d60c08"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\) using Fortran <code>matmul</code> function.
|
||||
@ -370,7 +370,7 @@ Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\)
|
||||
TODO: Add description about the external library dependence.
|
||||
</p>
|
||||
|
||||
<table id="org3a83833" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org026f962" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -484,8 +484,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dbfa8d" class="outline-4">
|
||||
<h4 id="org3dbfa8d"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbf01337" class="outline-4">
|
||||
<h4 id="orgbf01337"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -502,8 +502,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org05ebf47" class="outline-4">
|
||||
<h4 id="org05ebf47"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb903405" class="outline-4">
|
||||
<h4 id="orgb903405"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_dgemm</span> (
|
||||
@ -526,8 +526,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5253d5d" class="outline-4">
|
||||
<h4 id="org5253d5d"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org038fb97" class="outline-4">
|
||||
<h4 id="org038fb97"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_dgemm_f</span><span style="color: #000000; background-color: #ffffff;">(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -688,8 +688,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org101a4a1" class="outline-3">
|
||||
<h3 id="org101a4a1"><span class="section-number-3">1.2</span> <code>qmckl_adjugate</code></h3>
|
||||
<div id="outline-container-orga2a183c" class="outline-3">
|
||||
<h3 id="orga2a183c"><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
|
||||
@ -707,7 +707,7 @@ 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="org586438e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc5be478" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -758,8 +758,8 @@ See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wik
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3b2fcb5" class="outline-4">
|
||||
<h4 id="org3b2fcb5"><span class="section-number-4">1.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3a619af" class="outline-4">
|
||||
<h4 id="org3a619af"><span class="section-number-4">1.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -770,8 +770,8 @@ See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wik
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23ddfd5" class="outline-4">
|
||||
<h4 id="org23ddfd5"><span class="section-number-4">1.2.2</span> C header</h4>
|
||||
<div id="outline-container-orga3aaf8a" class="outline-4">
|
||||
<h4 id="orga3aaf8a"><span class="section-number-4">1.2.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_adjugate</span> (
|
||||
@ -785,8 +785,8 @@ See also: <a href="https://en.wikipedia.org/wiki/Adjugate_matrix">https://en.wik
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9aa94c3" class="outline-4">
|
||||
<h4 id="org9aa94c3"><span class="section-number-4">1.2.3</span> Source</h4>
|
||||
<div id="outline-container-orgf7df94a" class="outline-4">
|
||||
<h4 id="orgf7df94a"><span class="section-number-4">1.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-2-3">
|
||||
<p>
|
||||
For small matrices (≤ 5× 5), we use specialized routines
|
||||
@ -1391,7 +1391,7 @@ determinant with the inverse:
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#org9cefe3e">1. Context handling</a>
|
||||
<li><a href="#org0e50615">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org90fe3fa">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf7c7e2d">1.2. Creation</a></li>
|
||||
<li><a href="#org120d944">1.3. Locking</a></li>
|
||||
<li><a href="#org7daf4cd">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgec70098">1.5. Destroy</a></li>
|
||||
<li><a href="#org2c64599">1.1. Data structure</a></li>
|
||||
<li><a href="#org2c1cb69">1.2. Creation</a></li>
|
||||
<li><a href="#org5b55aec">1.3. Locking</a></li>
|
||||
<li><a href="#org26ce3a8">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org1850941">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cefe3e" class="outline-2">
|
||||
<h2 id="org9cefe3e"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org0e50615" class="outline-2">
|
||||
<h2 id="org0e50615"><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="org72aa9c0"><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="org8f454c0"><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-org90fe3fa" class="outline-3">
|
||||
<h3 id="org90fe3fa"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2c64599" class="outline-3">
|
||||
<h3 id="org2c64599"><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="#orgf7c7e2d">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgec70098">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org7daf4cd">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org2c1cb69">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org1850941">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org26ce3a8">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-orgf7c7e2d" class="outline-3">
|
||||
<h3 id="orgf7c7e2d"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org2c1cb69" class="outline-3">
|
||||
<h3 id="org2c1cb69"><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-org120d944" class="outline-3">
|
||||
<h3 id="org120d944"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org5b55aec" class="outline-3">
|
||||
<h3 id="org5b55aec"><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-org7daf4cd" class="outline-3">
|
||||
<h3 id="org7daf4cd"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org26ce3a8" class="outline-3">
|
||||
<h3 id="org26ce3a8"><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-orgec70098" class="outline-3">
|
||||
<h3 id="orgec70098"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org1850941" class="outline-3">
|
||||
<h3 id="org1850941"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -658,7 +658,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Slater Determinant</title>
|
||||
@ -311,33 +311,33 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgffea4a3">1. Context</a>
|
||||
<li><a href="#org1331294">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6c8d85e">1.1. Data structure</a></li>
|
||||
<li><a href="#org5b98858">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb33ec28">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8f5b0c8">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8c9c7a0">1.5. Test</a></li>
|
||||
<li><a href="#org0d81e35">1.1. Data structure</a></li>
|
||||
<li><a href="#orgccc8870">1.2. Access functions</a></li>
|
||||
<li><a href="#orga09fb73">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga038b05">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org7117913">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4df10ee">2. Computation</a>
|
||||
<li><a href="#orgc578ede">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgba7790a">2.1. Determinant matrix</a>
|
||||
<li><a href="#orge2c9645">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgec16182">2.1.1. Get</a></li>
|
||||
<li><a href="#orgec561ac">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3c2789f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org861b10b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgccee406">2.1.5. Test</a></li>
|
||||
<li><a href="#org3c4776b">2.1.1. Get</a></li>
|
||||
<li><a href="#org5abc4df">2.1.2. Provide</a></li>
|
||||
<li><a href="#orga4b4aec">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org4ce58be">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orga3989c2">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4afb75f">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orge7ec98d">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org8527ce4">2.2.1. Get</a></li>
|
||||
<li><a href="#org061104c">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd618bda">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5ed2143">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org32bfc47">2.2.5. Test</a></li>
|
||||
<li><a href="#org354d14c">2.2.1. Get</a></li>
|
||||
<li><a href="#org0016790">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgad58f25">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgc942dfa">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orgf853660">2.2.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -346,8 +346,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgffea4a3" class="outline-2">
|
||||
<h2 id="orgffea4a3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org1331294" class="outline-2">
|
||||
<h2 id="org1331294"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
@ -529,8 +529,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c8d85e" class="outline-3">
|
||||
<h3 id="org6c8d85e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org0d81e35" class="outline-3">
|
||||
<h3 id="org0d81e35"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||||
@ -599,8 +599,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5b98858" class="outline-3">
|
||||
<h3 id="org5b98858"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgccc8870" class="outline-3">
|
||||
<h3 id="orgccc8870"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the slater determinants have been provided, the following
|
||||
@ -614,8 +614,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb33ec28" class="outline-3">
|
||||
<h3 id="orgb33ec28"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orga09fb73" class="outline-3">
|
||||
<h3 id="orga09fb73"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
@ -639,24 +639,24 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f5b0c8" class="outline-3">
|
||||
<h3 id="org8f5b0c8"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-orga038b05" class="outline-3">
|
||||
<h3 id="orga038b05"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org8c9c7a0" class="outline-3">
|
||||
<h3 id="org8c9c7a0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org7117913" class="outline-3">
|
||||
<h3 id="org7117913"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org4df10ee" class="outline-2">
|
||||
<h2 id="org4df10ee"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc578ede" class="outline-2">
|
||||
<h2 id="orgc578ede"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgba7790a" class="outline-3">
|
||||
<h3 id="orgba7790a"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orge2c9645" class="outline-3">
|
||||
<h3 id="orge2c9645"><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-orgec16182" class="outline-4">
|
||||
<h4 id="orgec16182"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3c4776b" class="outline-4">
|
||||
<h4 id="org3c4776b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||||
@ -666,14 +666,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec561ac" class="outline-4">
|
||||
<h4 id="orgec561ac"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5abc4df" class="outline-4">
|
||||
<h4 id="org5abc4df"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c2789f" class="outline-4">
|
||||
<h4 id="org3c2789f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orga4b4aec" class="outline-4">
|
||||
<h4 id="orga4b4aec"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org07ab81d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org78687a6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -839,10 +839,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org861b10b" class="outline-4">
|
||||
<h4 id="org861b10b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org4ce58be" class="outline-4">
|
||||
<h4 id="org4ce58be"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org1c39af8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3a922fa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1008,18 +1008,18 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgccee406" class="outline-4">
|
||||
<h4 id="orgccee406"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orga3989c2" class="outline-4">
|
||||
<h4 id="orga3989c2"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4afb75f" class="outline-3">
|
||||
<h3 id="org4afb75f"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orge7ec98d" class="outline-3">
|
||||
<h3 id="orge7ec98d"><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-org8527ce4" class="outline-4">
|
||||
<h4 id="org8527ce4"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org354d14c" class="outline-4">
|
||||
<h4 id="org354d14c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||||
@ -1033,14 +1033,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org061104c" class="outline-4">
|
||||
<h4 id="org061104c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org0016790" class="outline-4">
|
||||
<h4 id="org0016790"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd618bda" class="outline-4">
|
||||
<h4 id="orgd618bda"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgad58f25" class="outline-4">
|
||||
<h4 id="orgad58f25"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org79cea4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5fe46b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1185,10 +1185,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5ed2143" class="outline-4">
|
||||
<h4 id="org5ed2143"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgc942dfa" class="outline-4">
|
||||
<h4 id="orgc942dfa"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="orgaea7f57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf4a4d40" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1333,15 +1333,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32bfc47" class="outline-4">
|
||||
<h4 id="org32bfc47"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
<div id="outline-container-orgf853660" class="outline-4">
|
||||
<h4 id="orgf853660"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
@ -333,50 +333,50 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdd88629">1. Squared distance</a>
|
||||
<li><a href="#org26d73a0">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org2d57c3e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgf6dc539">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2d80eab">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf93a90d">1.1.2. C header</a></li>
|
||||
<li><a href="#orgd406ad2">1.1.3. Source</a></li>
|
||||
<li><a href="#org478721d">1.1.4. Performance</a></li>
|
||||
<li><a href="#org091fef9">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org1081ae4">1.1.2. C header</a></li>
|
||||
<li><a href="#org186b2f0">1.1.3. Source</a></li>
|
||||
<li><a href="#orgb5adcdd">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5563b26">2. Distance</a>
|
||||
<li><a href="#org7849972">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgb7e586a">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org83e7f11">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9b68897">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org555f40b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgae1166c">2.1.3. Source</a></li>
|
||||
<li><a href="#org406d41a">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgcea3e7e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org9c3d78a">2.1.2. C header</a></li>
|
||||
<li><a href="#orgf420b9d">2.1.3. Source</a></li>
|
||||
<li><a href="#orgde65326">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org64882b0">3. Rescaled Distance</a>
|
||||
<li><a href="#org70cdbfe">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org3a1ac45">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#orgbbeb291">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgab30938">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd010af6">3.1.2. C header</a></li>
|
||||
<li><a href="#org8c15943">3.1.3. Source</a></li>
|
||||
<li><a href="#org403aec6">3.1.4. Performance</a></li>
|
||||
<li><a href="#org3377c73">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org4665f2a">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb46f496">3.1.3. Source</a></li>
|
||||
<li><a href="#orge160286">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgacd106e">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgaf694da">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb83bbbc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#orga44afe0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbe85382">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f33384">4.1.2. C header</a></li>
|
||||
<li><a href="#org171d5d4">4.1.3. Source</a></li>
|
||||
<li><a href="#org2a4e9f0">4.1.4. Performance</a></li>
|
||||
<li><a href="#org8c0b0ab">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf88eabb">4.1.2. C header</a></li>
|
||||
<li><a href="#org4e29dd5">4.1.3. Source</a></li>
|
||||
<li><a href="#org37f6f93">4.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -385,12 +385,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdd88629" class="outline-2">
|
||||
<h2 id="orgdd88629"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org26d73a0" class="outline-2">
|
||||
<h2 id="org26d73a0"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org2d57c3e" class="outline-3">
|
||||
<h3 id="org2d57c3e"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgf6dc539" class="outline-3">
|
||||
<h3 id="orgf6dc539"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
@ -403,7 +403,7 @@ between all pairs of points in two sets, one point within each set:
|
||||
\]
|
||||
</p>
|
||||
|
||||
<table id="org7881084" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ca29d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -496,8 +496,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d80eab" class="outline-4">
|
||||
<h4 id="org2d80eab"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org091fef9" class="outline-4">
|
||||
<h4 id="org091fef9"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -515,8 +515,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf93a90d" class="outline-4">
|
||||
<h4 id="orgf93a90d"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1081ae4" class="outline-4">
|
||||
<h4 id="org1081ae4"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_sq</span> (
|
||||
@ -536,8 +536,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd406ad2" class="outline-4">
|
||||
<h4 id="orgd406ad2"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org186b2f0" class="outline-4">
|
||||
<h4 id="org186b2f0"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -672,8 +672,8 @@ between all pairs of points in two sets, one point within each set:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org478721d" class="outline-4">
|
||||
<h4 id="org478721d"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb5adcdd" class="outline-4">
|
||||
<h4 id="orgb5adcdd"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are
|
||||
@ -683,12 +683,12 @@ transposed.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org5563b26" class="outline-2">
|
||||
<h2 id="org5563b26"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org7849972" class="outline-2">
|
||||
<h2 id="org7849972"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb7e586a" class="outline-3">
|
||||
<h3 id="orgb7e586a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org83e7f11" class="outline-3">
|
||||
<h3 id="org83e7f11"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
@ -706,7 +706,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org1ec331f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5f02497" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -799,8 +799,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b68897" class="outline-4">
|
||||
<h4 id="org9b68897"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcea3e7e" class="outline-4">
|
||||
<h4 id="orgcea3e7e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -818,8 +818,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org555f40b" class="outline-4">
|
||||
<h4 id="org555f40b"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org9c3d78a" class="outline-4">
|
||||
<h4 id="org9c3d78a"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
@ -839,8 +839,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae1166c" class="outline-4">
|
||||
<h4 id="orgae1166c"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgf420b9d" class="outline-4">
|
||||
<h4 id="orgf420b9d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1007,8 +1007,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org406d41a" class="outline-4">
|
||||
<h4 id="org406d41a"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgde65326" class="outline-4">
|
||||
<h4 id="orgde65326"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1018,12 +1018,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64882b0" class="outline-2">
|
||||
<h2 id="org64882b0"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org70cdbfe" class="outline-2">
|
||||
<h2 id="org70cdbfe"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org3a1ac45" class="outline-3">
|
||||
<h3 id="org3a1ac45"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-orgbbeb291" class="outline-3">
|
||||
<h3 id="orgbbeb291"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled</code> computes the matrix of the rescaled distances between all
|
||||
@ -1041,7 +1041,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="orgae020fe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org81f3517" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1141,8 +1141,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab30938" class="outline-4">
|
||||
<h4 id="orgab30938"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3377c73" class="outline-4">
|
||||
<h4 id="org3377c73"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-3-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1160,8 +1160,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd010af6" class="outline-4">
|
||||
<h4 id="orgd010af6"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4665f2a" class="outline-4">
|
||||
<h4 id="org4665f2a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-3-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled</span> (
|
||||
@ -1182,8 +1182,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c15943" class="outline-4">
|
||||
<h4 id="org8c15943"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgb46f496" class="outline-4">
|
||||
<h4 id="orgb46f496"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-3-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1353,8 +1353,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org403aec6" class="outline-4">
|
||||
<h4 id="org403aec6"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orge160286" class="outline-4">
|
||||
<h4 id="orge160286"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-3-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1363,12 +1363,12 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgacd106e" class="outline-2">
|
||||
<h2 id="orgacd106e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgaf694da" class="outline-2">
|
||||
<h2 id="orgaf694da"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgb83bbbc" class="outline-3">
|
||||
<h3 id="orgb83bbbc"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orga44afe0" class="outline-3">
|
||||
<h3 id="orga44afe0"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div class="outline-text-3" id="text-4-1">
|
||||
<p>
|
||||
<code>qmckl_distance_rescaled_deriv_e</code> computes the matrix of the gradient and laplacian of the
|
||||
@ -1435,7 +1435,7 @@ If the input array is normal (<code>'N'</code>), the xyz coordinates are in
|
||||
the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortran.
|
||||
</p>
|
||||
|
||||
<table id="org4c3577a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2818756" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1535,8 +1535,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe85382" class="outline-4">
|
||||
<h4 id="orgbe85382"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8c0b0ab" class="outline-4">
|
||||
<h4 id="org8c0b0ab"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-4-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
@ -1554,8 +1554,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f33384" class="outline-4">
|
||||
<h4 id="org7f33384"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf88eabb" class="outline-4">
|
||||
<h4 id="orgf88eabb"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-4-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance_rescaled_deriv_e</span> (
|
||||
@ -1576,8 +1576,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org171d5d4" class="outline-4">
|
||||
<h4 id="org171d5d4"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4e29dd5" class="outline-4">
|
||||
<h4 id="org4e29dd5"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-4-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
@ -1768,8 +1768,8 @@ the leading dimension: <code>[n][3]</code> in C and <code>(3,n)</code> in Fortra
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a4e9f0" class="outline-4">
|
||||
<h4 id="org2a4e9f0"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org37f6f93" class="outline-4">
|
||||
<h4 id="org37f6f93"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1781,7 +1781,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:45 -->
|
||||
<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="#orgaa53e96">1. Context</a>
|
||||
<li><a href="#org3bef7ab">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgef914ae">1.1. Data structure</a></li>
|
||||
<li><a href="#org63aba0c">1.2. Access functions</a>
|
||||
<li><a href="#orgb4dfb91">1.1. Data structure</a></li>
|
||||
<li><a href="#orgce830ce">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org6729177">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org34d5ee4">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org2a472fb">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgfff4f1f">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org7b2d654">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org76ac214">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org00fd02c">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgac7b25c">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0a3b1aa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org338d9ab">1.4. Test</a></li>
|
||||
<li><a href="#org97bfdaf">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgab62df3">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3d31980">2. Computation</a>
|
||||
<li><a href="#orgc1a3965">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org5251946">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgd0badcd">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org3ed67af">2.1.1. Get</a></li>
|
||||
<li><a href="#org1f6ef4b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1e99aa6">2.1.3. Test</a></li>
|
||||
<li><a href="#org8c8fac1">2.1.1. Get</a></li>
|
||||
<li><a href="#org2fcd985">2.1.2. Compute</a></li>
|
||||
<li><a href="#org2bccf25">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2725eea">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org87b5c37">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3dc38f">2.2.1. Get</a></li>
|
||||
<li><a href="#org7e86eb4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org69c8a02">2.2.3. Test</a></li>
|
||||
<li><a href="#orgad38775">2.2.1. Get</a></li>
|
||||
<li><a href="#orgefa77f3">2.2.2. Compute</a></li>
|
||||
<li><a href="#org124e7eb">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd95ffa6">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgec40ff6">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org6a96c1c">2.3.1. Get</a></li>
|
||||
<li><a href="#org1d2e234">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge5fcb96">2.3.3. Test</a></li>
|
||||
<li><a href="#org10b25ba">2.3.1. Get</a></li>
|
||||
<li><a href="#org9b8ea41">2.3.2. Compute</a></li>
|
||||
<li><a href="#org78355f3">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e3d839">2.4. Electron-electron potential</a>
|
||||
<li><a href="#orgcba46cc">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org18a46fa">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf03ab42">2.4.2. Compute</a></li>
|
||||
<li><a href="#org21f0280">2.4.3. Test</a></li>
|
||||
<li><a href="#org79b669a">2.4.1. Get</a></li>
|
||||
<li><a href="#org29b7aea">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgd0377d7">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4957ac">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org90316c9">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2712616">2.5.1. Get</a></li>
|
||||
<li><a href="#org264508d">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgf72ce96">2.5.3. Test</a></li>
|
||||
<li><a href="#org3e8088c">2.5.1. Get</a></li>
|
||||
<li><a href="#orgf90b3ac">2.5.2. Compute</a></li>
|
||||
<li><a href="#org22c374e">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2740aed">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org5746e1a">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org2929265">2.6.1. Get</a></li>
|
||||
<li><a href="#org283b4da">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge77db3e">2.6.3. Test</a></li>
|
||||
<li><a href="#org3524955">2.6.1. Get</a></li>
|
||||
<li><a href="#orgfcb0c0c">2.6.2. Compute</a></li>
|
||||
<li><a href="#org20875c4">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org32a823c">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgfc2540e">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org8990be5">2.7.1. Get</a></li>
|
||||
<li><a href="#org711505f">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgcac8d1c">2.7.3. Test</a></li>
|
||||
<li><a href="#org013f2ce">2.7.1. Get</a></li>
|
||||
<li><a href="#org64b79f7">2.7.2. Compute</a></li>
|
||||
<li><a href="#orge60249b">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org381e611">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org5c9aecc">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org6063e36">2.8.1. Get</a></li>
|
||||
<li><a href="#org2a19745">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgdbf8448">2.8.3. Test</a></li>
|
||||
<li><a href="#org5563b31">2.8.1. Get</a></li>
|
||||
<li><a href="#org0b56e55">2.8.2. Compute</a></li>
|
||||
<li><a href="#org135cdd0">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-orgaa53e96" class="outline-2">
|
||||
<h2 id="orgaa53e96"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org3bef7ab" class="outline-2">
|
||||
<h2 id="org3bef7ab"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -612,8 +612,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef914ae" class="outline-3">
|
||||
<h3 id="orgef914ae"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb4dfb91" class="outline-3">
|
||||
<h3 id="orgb4dfb91"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
@ -692,8 +692,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63aba0c" class="outline-3">
|
||||
<h3 id="org63aba0c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgce830ce" class="outline-3">
|
||||
<h3 id="orgce830ce"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
||||
@ -705,12 +705,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6729177" class="outline-4">
|
||||
<h4 id="org6729177"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org7b2d654" class="outline-4">
|
||||
<h4 id="org7b2d654"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org34d5ee4" class="outline-4">
|
||||
<h4 id="org34d5ee4"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org76ac214" class="outline-4">
|
||||
<h4 id="org76ac214"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div class="outline-text-4" id="text-1-2-2">
|
||||
<p>
|
||||
A walker is a set of electron coordinates that are arguments of
|
||||
@ -719,12 +719,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a472fb" class="outline-4">
|
||||
<h4 id="org2a472fb"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org00fd02c" class="outline-4">
|
||||
<h4 id="org00fd02c"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfff4f1f" class="outline-4">
|
||||
<h4 id="orgfff4f1f"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgac7b25c" class="outline-4">
|
||||
<h4 id="orgac7b25c"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-2-4">
|
||||
<p>
|
||||
Returns the current electron coordinates. The pointer is assumed
|
||||
@ -768,8 +768,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0a3b1aa" class="outline-3">
|
||||
<h3 id="org0a3b1aa"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org97bfdaf" class="outline-3">
|
||||
<h3 id="org97bfdaf"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
@ -856,8 +856,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org338d9ab" class="outline-3">
|
||||
<h3 id="org338d9ab"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgab62df3" class="outline-3">
|
||||
<h3 id="orgab62df3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -963,8 +963,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3d31980" class="outline-2">
|
||||
<h2 id="org3d31980"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc1a3965" class="outline-2">
|
||||
<h2 id="orgc1a3965"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -977,12 +977,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5251946" class="outline-3">
|
||||
<h3 id="org5251946"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgd0badcd" class="outline-3">
|
||||
<h3 id="orgd0badcd"><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-org3ed67af" class="outline-4">
|
||||
<h4 id="org3ed67af"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org8c8fac1" class="outline-4">
|
||||
<h4 id="org8c8fac1"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance</span>);
|
||||
@ -991,10 +991,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1f6ef4b" class="outline-4">
|
||||
<h4 id="org1f6ef4b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org2fcd985" class="outline-4">
|
||||
<h4 id="org2fcd985"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org612d2b7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge89dda8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1090,8 +1090,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e99aa6" class="outline-4">
|
||||
<h4 id="org1e99aa6"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org2bccf25" class="outline-4">
|
||||
<h4 id="org2bccf25"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1125,8 +1125,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2725eea" class="outline-3">
|
||||
<h3 id="org2725eea"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org87b5c37" class="outline-3">
|
||||
<h3 id="org87b5c37"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
||||
@ -1144,8 +1144,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd3dc38f" class="outline-4">
|
||||
<h4 id="orgd3dc38f"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgad38775" class="outline-4">
|
||||
<h4 id="orgad38775"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1154,10 +1154,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e86eb4" class="outline-4">
|
||||
<h4 id="org7e86eb4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgefa77f3" class="outline-4">
|
||||
<h4 id="orgefa77f3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org5be54cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org882fdd5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1262,8 +1262,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69c8a02" class="outline-4">
|
||||
<h4 id="org69c8a02"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org124e7eb" class="outline-4">
|
||||
<h4 id="org124e7eb"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1297,8 +1297,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd95ffa6" class="outline-3">
|
||||
<h3 id="orgd95ffa6"><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-orgec40ff6" class="outline-3">
|
||||
<h3 id="orgec40ff6"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1310,8 +1310,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a96c1c" class="outline-4">
|
||||
<h4 id="org6a96c1c"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org10b25ba" class="outline-4">
|
||||
<h4 id="org10b25ba"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1320,10 +1320,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d2e234" class="outline-4">
|
||||
<h4 id="org1d2e234"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org9b8ea41" class="outline-4">
|
||||
<h4 id="org9b8ea41"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org8535c72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc10e030" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1428,8 +1428,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge5fcb96" class="outline-4">
|
||||
<h4 id="orge5fcb96"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org78355f3" class="outline-4">
|
||||
<h4 id="org78355f3"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1464,8 +1464,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e3d839" class="outline-3">
|
||||
<h3 id="org9e3d839"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-orgcba46cc" class="outline-3">
|
||||
<h3 id="orgcba46cc"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
||||
@ -1483,8 +1483,8 @@ distance.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18a46fa" class="outline-4">
|
||||
<h4 id="org18a46fa"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org79b669a" class="outline-4">
|
||||
<h4 id="org79b669a"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span>);
|
||||
@ -1493,10 +1493,10 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf03ab42" class="outline-4">
|
||||
<h4 id="orgf03ab42"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org29b7aea" class="outline-4">
|
||||
<h4 id="org29b7aea"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orga9b5bc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6f105b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1604,8 +1604,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org21f0280" class="outline-4">
|
||||
<h4 id="org21f0280"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgd0377d7" class="outline-4">
|
||||
<h4 id="orgd0377d7"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
||||
@ -1617,12 +1617,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc4957ac" class="outline-3">
|
||||
<h3 id="orgc4957ac"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org90316c9" class="outline-3">
|
||||
<h3 id="org90316c9"><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-org2712616" class="outline-4">
|
||||
<h4 id="org2712616"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org3e8088c" class="outline-4">
|
||||
<h4 id="org3e8088c"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1631,10 +1631,10 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org264508d" class="outline-4">
|
||||
<h4 id="org264508d"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf90b3ac" class="outline-4">
|
||||
<h4 id="orgf90b3ac"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgfce2a39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org570370a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1751,8 +1751,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf72ce96" class="outline-4">
|
||||
<h4 id="orgf72ce96"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org22c374e" class="outline-4">
|
||||
<h4 id="org22c374e"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -1800,8 +1800,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2740aed" class="outline-3">
|
||||
<h3 id="org2740aed"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org5746e1a" class="outline-3">
|
||||
<h3 id="org5746e1a"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1819,8 +1819,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2929265" class="outline-4">
|
||||
<h4 id="org2929265"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org3524955" class="outline-4">
|
||||
<h4 id="org3524955"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1829,10 +1829,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org283b4da" class="outline-4">
|
||||
<h4 id="org283b4da"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orgfcb0c0c" class="outline-4">
|
||||
<h4 id="orgfcb0c0c"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org4767f22" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd9f2c5c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1964,8 +1964,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge77db3e" class="outline-4">
|
||||
<h4 id="orge77db3e"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org20875c4" class="outline-4">
|
||||
<h4 id="org20875c4"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2013,8 +2013,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org32a823c" class="outline-3">
|
||||
<h3 id="org32a823c"><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-orgfc2540e" class="outline-3">
|
||||
<h3 id="orgfc2540e"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -2026,8 +2026,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8990be5" class="outline-4">
|
||||
<h4 id="org8990be5"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org013f2ce" class="outline-4">
|
||||
<h4 id="org013f2ce"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -2036,10 +2036,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org711505f" class="outline-4">
|
||||
<h4 id="org711505f"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org64b79f7" class="outline-4">
|
||||
<h4 id="org64b79f7"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgc3e433e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2486935" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2172,8 +2172,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcac8d1c" class="outline-4">
|
||||
<h4 id="orgcac8d1c"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orge60249b" class="outline-4">
|
||||
<h4 id="orge60249b"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">
|
||||
@ -2225,8 +2225,8 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org381e611" class="outline-3">
|
||||
<h3 id="org381e611"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org5c9aecc" class="outline-3">
|
||||
<h3 id="org5c9aecc"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>en_potential</code> stores the <code>en</code> potential energy
|
||||
@ -2244,8 +2244,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6063e36" class="outline-4">
|
||||
<h4 id="org6063e36"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org5563b31" class="outline-4">
|
||||
<h4 id="org5563b31"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span>);
|
||||
@ -2254,10 +2254,10 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a19745" class="outline-4">
|
||||
<h4 id="org2a19745"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org0b56e55" class="outline-4">
|
||||
<h4 id="org0b56e55"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org2bcb962" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9d2e73" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2383,8 +2383,8 @@ distance and \[Z_A\] is the nuclear charge.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbf8448" class="outline-4">
|
||||
<h4 id="orgdbf8448"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org135cdd0" class="outline-4">
|
||||
<h4 id="org135cdd0"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2400,7 +2400,7 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#org98c7eaa">1. Decoding errors</a></li>
|
||||
<li><a href="#org6e9bd37">2. Data structure in context</a></li>
|
||||
<li><a href="#org4f856cd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1bf70a3">4. Get the error</a></li>
|
||||
<li><a href="#org1226c48">5. Failing</a></li>
|
||||
<li><a href="#org81551bd">1. Decoding errors</a></li>
|
||||
<li><a href="#org88da79c">2. Data structure in context</a></li>
|
||||
<li><a href="#orgafe3d5f">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orge1a71a0">4. Get the error</a></li>
|
||||
<li><a href="#org9b91c82">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org98c7eaa" class="outline-2">
|
||||
<h2 id="org98c7eaa"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org81551bd" class="outline-2">
|
||||
<h2 id="org81551bd"><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-org6e9bd37" class="outline-2">
|
||||
<h2 id="org6e9bd37"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org88da79c" class="outline-2">
|
||||
<h2 id="org88da79c"><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-org4f856cd" class="outline-2">
|
||||
<h2 id="org4f856cd"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orgafe3d5f" class="outline-2">
|
||||
<h2 id="orgafe3d5f"><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-org1bf70a3" class="outline-2">
|
||||
<h2 id="org1bf70a3"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-orge1a71a0" class="outline-2">
|
||||
<h2 id="orge1a71a0"><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-org1226c48" class="outline-2">
|
||||
<h2 id="org1226c48"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org9b91c82" class="outline-2">
|
||||
<h2 id="org9b91c82"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#org0094373">1. Context</a>
|
||||
<li><a href="#org575a34c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd379866">1.1. Data structure</a></li>
|
||||
<li><a href="#org7d33bcf">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf2ee364">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgea34b71">1.4. Test</a></li>
|
||||
<li><a href="#org26187cc">1.1. Data structure</a></li>
|
||||
<li><a href="#org09f940a">1.2. Access functions</a></li>
|
||||
<li><a href="#org646bc1c">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6baebfd">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgda420bc">2. Computation</a>
|
||||
<li><a href="#orgb74e80f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe2f6b2">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org8517068">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgd14352e">2.1.1. Get</a></li>
|
||||
<li><a href="#orga33e554">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0c2aa55">2.1.3. Test</a></li>
|
||||
<li><a href="#orgfe3c5eb">2.1.1. Get</a></li>
|
||||
<li><a href="#orgef41d6e">2.1.2. Compute</a></li>
|
||||
<li><a href="#org9554f30">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a6ff63">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#orgb735627">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgcc06929">2.2.1. Get</a></li>
|
||||
<li><a href="#org7a6904b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3af8fd9">2.2.3. Test</a></li>
|
||||
<li><a href="#org0262e36">2.2.1. Get</a></li>
|
||||
<li><a href="#org0117b45">2.2.2. Compute</a></li>
|
||||
<li><a href="#org13a6d0e">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9ea219f">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orgdb0fbd8">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2c4a159">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc483116">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge83d02d">2.3.3. Test</a></li>
|
||||
<li><a href="#org83c2fa2">2.3.1. Get</a></li>
|
||||
<li><a href="#org38c5df0">2.3.2. Compute</a></li>
|
||||
<li><a href="#org54b5b76">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2dd7af1">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org89b2f1e">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org161a37e">2.4.1. Get</a></li>
|
||||
<li><a href="#org7484002">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb129ae5">2.4.3. Test</a></li>
|
||||
<li><a href="#orgde12401">2.4.1. Get</a></li>
|
||||
<li><a href="#org829b09f">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb701d09">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org357698f">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#orgf4779c4">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orga48bb78">2.5.1. Get</a></li>
|
||||
<li><a href="#org3c997fc">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgbde84a0">2.5.3. Test</a></li>
|
||||
<li><a href="#org6e61ee8">2.5.1. Get</a></li>
|
||||
<li><a href="#org3a3ed52">2.5.2. Compute</a></li>
|
||||
<li><a href="#org737962c">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgef81f64">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org0adaece">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org2eb1cb3">2.6.1. Get</a></li>
|
||||
<li><a href="#org5edbea1">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgc167c83">2.6.3. Test</a></li>
|
||||
<li><a href="#orgd68d0e6">2.6.1. Get</a></li>
|
||||
<li><a href="#org9af3a86">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgbde216a">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fbac4a">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org114e139">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgbabf287">2.7.1. Get</a></li>
|
||||
<li><a href="#org1e58c3e">2.7.2. Compute</a></li>
|
||||
<li><a href="#org968d4b8">2.7.3. Test</a></li>
|
||||
<li><a href="#orgf03e619">2.7.1. Get</a></li>
|
||||
<li><a href="#org0398f21">2.7.2. Compute</a></li>
|
||||
<li><a href="#orga32705f">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb264ac3">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org526ecb6">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org7e8ccfd">2.8.1. Get</a></li>
|
||||
<li><a href="#org8bc3cd7">2.8.2. Compute</a></li>
|
||||
<li><a href="#org11141af">2.8.3. Test</a></li>
|
||||
<li><a href="#org63aef2b">2.8.1. Get</a></li>
|
||||
<li><a href="#org3f5ad45">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgbc5eac0">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org29fc2df">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgb69c131">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgfc7d1f0">2.9.1. Get</a></li>
|
||||
<li><a href="#org0e837f9">2.9.2. Compute</a></li>
|
||||
<li><a href="#org0f812cf">2.9.3. Test</a></li>
|
||||
<li><a href="#org999d5d6">2.9.1. Get</a></li>
|
||||
<li><a href="#orgc21f760">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgbc54902">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga3acc8d">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org6b3d089">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org12b83ff">2.10.1. Get</a></li>
|
||||
<li><a href="#org1384ccd">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgfb52bd8">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgadf1ecb">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org4e3e743">2.10.5. Test</a></li>
|
||||
<li><a href="#org5bc7725">2.10.1. Get</a></li>
|
||||
<li><a href="#org75b9647">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgf123de1">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org0a27f11">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org18d8d84">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org444f1d0">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org668b08c">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7704dc8">2.11.1. Get</a></li>
|
||||
<li><a href="#org60455ac">2.11.2. Compute</a></li>
|
||||
<li><a href="#org9717e23">2.11.3. Test</a></li>
|
||||
<li><a href="#org3f13be6">2.11.1. Get</a></li>
|
||||
<li><a href="#org496e89d">2.11.2. Compute</a></li>
|
||||
<li><a href="#orge896f5b">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbb8aeba">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orge2d898d">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#orgfce4174">2.12.1. Get</a></li>
|
||||
<li><a href="#org08b2d9d">2.12.2. Compute</a></li>
|
||||
<li><a href="#orgf624ab8">2.12.3. Test</a></li>
|
||||
<li><a href="#org12ea261">2.12.1. Get</a></li>
|
||||
<li><a href="#orgeee54df">2.12.2. Compute</a></li>
|
||||
<li><a href="#org41a04f7">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-org0094373" class="outline-2">
|
||||
<h2 id="org0094373"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org575a34c" class="outline-2">
|
||||
<h2 id="org575a34c"><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="orgba9b6da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgac84c57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -734,7 +734,7 @@ For H2O we have the following data:
|
||||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-python" id="org595944b"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org6bc3cf6"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
|
||||
<span style="color: #a0522d;">elec_num</span> = 10
|
||||
<span style="color: #a0522d;">nucl_num</span> = 2
|
||||
@ -884,8 +884,8 @@ For H2O we have the following data:
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd379866" class="outline-3">
|
||||
<h3 id="orgd379866"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org26187cc" class="outline-3">
|
||||
<h3 id="org26187cc"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_jastrow_struct</span>{
|
||||
@ -972,8 +972,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7d33bcf" class="outline-3">
|
||||
<h3 id="org7d33bcf"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org09f940a" class="outline-3">
|
||||
<h3 id="org09f940a"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Along with these core functions, calculation of the jastrow factor
|
||||
@ -993,8 +993,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2ee364" class="outline-3">
|
||||
<h3 id="orgf2ee364"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org646bc1c" class="outline-3">
|
||||
<h3 id="org646bc1c"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To prepare for the Jastrow and its derivative, all the following functions need to be
|
||||
@ -1020,8 +1020,8 @@ are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgea34b71" class="outline-3">
|
||||
<h3 id="orgea34b71"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org6baebfd" class="outline-3">
|
||||
<h3 id="org6baebfd"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1196,8 +1196,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda420bc" class="outline-2">
|
||||
<h2 id="orgda420bc"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgb74e80f" class="outline-2">
|
||||
<h2 id="orgb74e80f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -1210,8 +1210,8 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbe2f6b2" class="outline-3">
|
||||
<h3 id="orgbe2f6b2"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org8517068" class="outline-3">
|
||||
<h3 id="org8517068"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
Calculate the asymptotic component <code>asymp_jasb</code> to be substracted from the final
|
||||
@ -1226,8 +1226,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd14352e" class="outline-4">
|
||||
<h4 id="orgd14352e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfe3c5eb" class="outline-4">
|
||||
<h4 id="orgfe3c5eb"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_asymp_jasb</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">asymp_jasb</span>);
|
||||
@ -1236,10 +1236,10 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga33e554" class="outline-4">
|
||||
<h4 id="orga33e554"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgef41d6e" class="outline-4">
|
||||
<h4 id="orgef41d6e"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org9b5a332" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb8b689a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1344,8 +1344,8 @@ via the <code>bord_vector</code> and the electron-electron rescale factor <code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org0c2aa55" class="outline-4">
|
||||
<h4 id="org0c2aa55"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org9554f30" class="outline-4">
|
||||
<h4 id="org9554f30"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -1397,8 +1397,8 @@ rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a6ff63" class="outline-3">
|
||||
<h3 id="org3a6ff63"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgb735627" class="outline-3">
|
||||
<h3 id="orgb735627"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_ee</code> using the <code>asymp_jasb</code>
|
||||
@ -1413,8 +1413,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcc06929" class="outline-4">
|
||||
<h4 id="orgcc06929"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org0262e36" class="outline-4">
|
||||
<h4 id="org0262e36"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_ee</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee</span>);
|
||||
@ -1423,10 +1423,10 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7a6904b" class="outline-4">
|
||||
<h4 id="org7a6904b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org0117b45" class="outline-4">
|
||||
<h4 id="org0117b45"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0d64645" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org77d862c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1593,8 +1593,8 @@ f_{ee} = \sum_{i,j<i} \left\{ \frac{ \eta B_0 C_{ij}}{1 - B_1 C_{ij}} - J_{asym
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3af8fd9" class="outline-4">
|
||||
<h4 id="org3af8fd9"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org13a6d0e" class="outline-4">
|
||||
<h4 id="org13a6d0e"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1612,8 +1612,8 @@ rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ea219f" class="outline-3">
|
||||
<h3 id="org9ea219f"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orgdb0fbd8" class="outline-3">
|
||||
<h3 id="orgdb0fbd8"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Calculate the derivative of the <code>factor_ee</code> using the <code>ee_distance_rescaled</code> and
|
||||
@ -1628,8 +1628,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org2c4a159" class="outline-4">
|
||||
<h4 id="org2c4a159"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org83c2fa2" class="outline-4">
|
||||
<h4 id="org83c2fa2"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_ee_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_ee_deriv_e</span>);
|
||||
@ -1638,10 +1638,10 @@ TODO: Add equation
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc483116" class="outline-4">
|
||||
<h4 id="orgc483116"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org38c5df0" class="outline-4">
|
||||
<h4 id="org38c5df0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgc94e47a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7aaa1d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge83d02d" class="outline-4">
|
||||
<h4 id="orge83d02d"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org54b5b76" class="outline-4">
|
||||
<h4 id="org54b5b76"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -1871,8 +1871,8 @@ rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2dd7af1" class="outline-3">
|
||||
<h3 id="org2dd7af1"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org89b2f1e" class="outline-3">
|
||||
<h3 id="org89b2f1e"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en</code> using the <code>aord_vector</code>
|
||||
@ -1887,8 +1887,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org161a37e" class="outline-4">
|
||||
<h4 id="org161a37e"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgde12401" class="outline-4">
|
||||
<h4 id="orgde12401"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en</span>);
|
||||
@ -1897,10 +1897,10 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7484002" class="outline-4">
|
||||
<h4 id="org7484002"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org829b09f" class="outline-4">
|
||||
<h4 id="org829b09f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org43060f8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc818383" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2074,8 +2074,8 @@ f_{en} = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{nord}_{
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgb129ae5" class="outline-4">
|
||||
<h4 id="orgb129ae5"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb701d09" class="outline-4">
|
||||
<h4 id="orgb701d09"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2093,8 +2093,8 @@ rc = qmckl_get_jastrow_factor_en(context, factor_en);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org357698f" class="outline-3">
|
||||
<h3 id="org357698f"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-orgf4779c4" class="outline-3">
|
||||
<h3 id="orgf4779c4"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
Calculate the electron-electron jastrow component <code>factor_en_deriv_e</code> derivative
|
||||
@ -2107,8 +2107,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga48bb78" class="outline-4">
|
||||
<h4 id="orga48bb78"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org6e61ee8" class="outline-4">
|
||||
<h4 id="org6e61ee8"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_en_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_en_deriv_e</span>);
|
||||
@ -2117,10 +2117,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c997fc" class="outline-4">
|
||||
<h4 id="org3c997fc"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org3a3ed52" class="outline-4">
|
||||
<h4 id="org3a3ed52"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org8ff7242" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org077d016" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbde84a0" class="outline-4">
|
||||
<h4 id="orgbde84a0"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org737962c" class="outline-4">
|
||||
<h4 id="org737962c"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -2356,8 +2356,8 @@ rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgef81f64" class="outline-3">
|
||||
<h3 id="orgef81f64"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org0adaece" class="outline-3">
|
||||
<h3 id="org0adaece"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
<code>een_rescaled_e</code> stores the table of the rescaled distances between all
|
||||
@ -2375,8 +2375,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2eb1cb3" class="outline-4">
|
||||
<h4 id="org2eb1cb3"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgd68d0e6" class="outline-4">
|
||||
<h4 id="orgd68d0e6"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -2385,10 +2385,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5edbea1" class="outline-4">
|
||||
<h4 id="org5edbea1"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org9af3a86" class="outline-4">
|
||||
<h4 id="org9af3a86"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org75bcfc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgee89ee2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2554,8 +2554,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc167c83" class="outline-4">
|
||||
<h4 id="orgc167c83"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgbde216a" class="outline-4">
|
||||
<h4 id="orgbde216a"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -2578,8 +2578,8 @@ rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fbac4a" class="outline-3">
|
||||
<h3 id="org4fbac4a"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org114e139" class="outline-3">
|
||||
<h3 id="org114e139"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
<code>een_rescaled_e_deriv_e</code> stores the table of the derivatives of the
|
||||
@ -2594,8 +2594,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbabf287" class="outline-4">
|
||||
<h4 id="orgbabf287"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgf03e619" class="outline-4">
|
||||
<h4 id="orgf03e619"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-7-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_e_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -2604,10 +2604,10 @@ TODO: write formulae
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e58c3e" class="outline-4">
|
||||
<h4 id="org1e58c3e"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org0398f21" class="outline-4">
|
||||
<h4 id="org0398f21"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org2a986ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge705736" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org968d4b8" class="outline-4">
|
||||
<h4 id="org968d4b8"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orga32705f" class="outline-4">
|
||||
<h4 id="orga32705f"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-7-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -2807,8 +2807,8 @@ rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context, &(een_rescaled_e_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb264ac3" class="outline-3">
|
||||
<h3 id="orgb264ac3"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org526ecb6" class="outline-3">
|
||||
<h3 id="org526ecb6"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
<code>een_rescaled_n</code> stores the table of the rescaled distances between
|
||||
@ -2826,8 +2826,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e8ccfd" class="outline-4">
|
||||
<h4 id="org7e8ccfd"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org63aef2b" class="outline-4">
|
||||
<h4 id="org63aef2b"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-8-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -2836,10 +2836,10 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8bc3cd7" class="outline-4">
|
||||
<h4 id="org8bc3cd7"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org3f5ad45" class="outline-4">
|
||||
<h4 id="org3f5ad45"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orge7160c1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org70a19cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2995,8 +2995,8 @@ where \(C_{ia}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11141af" class="outline-4">
|
||||
<h4 id="org11141af"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgbc5eac0" class="outline-4">
|
||||
<h4 id="orgbc5eac0"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3018,8 +3018,8 @@ rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0])
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org29fc2df" class="outline-3">
|
||||
<h3 id="org29fc2df"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgb69c131" class="outline-3">
|
||||
<h3 id="orgb69c131"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
<code>een_rescaled_n_deriv_e</code> stores the table of the rescaled distances between
|
||||
@ -3028,8 +3028,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfc7d1f0" class="outline-4">
|
||||
<h4 id="orgfc7d1f0"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org999d5d6" class="outline-4">
|
||||
<h4 id="org999d5d6"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-9-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_een_rescaled_n_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -3038,10 +3038,10 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e837f9" class="outline-4">
|
||||
<h4 id="org0e837f9"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc21f760" class="outline-4">
|
||||
<h4 id="orgc21f760"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org8575c8f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgda5092b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3243,8 +3243,8 @@ electrons and nucleii raised to the power \(p\) defined by <code>cord_num</code>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0f812cf" class="outline-4">
|
||||
<h4 id="org0f812cf"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-orgbc54902" class="outline-4">
|
||||
<h4 id="orgbc54902"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-9-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
||||
@ -3266,8 +3266,8 @@ rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deri
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3acc8d" class="outline-3">
|
||||
<h3 id="orga3acc8d"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org6b3d089" class="outline-3">
|
||||
<h3 id="org6b3d089"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Prepare <code>cord_vect_full</code> and <code>lkpm_combined_index</code> tables required for the
|
||||
@ -3276,8 +3276,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org12b83ff" class="outline-4">
|
||||
<h4 id="org12b83ff"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org5bc7725" class="outline-4">
|
||||
<h4 id="org5bc7725"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-10-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_dim_cord_vect</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">int64_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">dim_cord_vect</span>);
|
||||
@ -3288,10 +3288,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1384ccd" class="outline-4">
|
||||
<h4 id="org1384ccd"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org75b9647" class="outline-4">
|
||||
<h4 id="org75b9647"><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="orgc998ea8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc7f309a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3381,10 +3381,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgfb52bd8" class="outline-4">
|
||||
<h4 id="orgfb52bd8"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgf123de1" class="outline-4">
|
||||
<h4 id="orgf123de1"><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="orgad0fc62" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org86c13ec" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3510,10 +3510,10 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgadf1ecb" class="outline-4">
|
||||
<h4 id="orgadf1ecb"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org0a27f11" class="outline-4">
|
||||
<h4 id="org0a27f11"><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="org7a73d66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb0ef445" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3623,8 +3623,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4e3e743" class="outline-4">
|
||||
<h4 id="org4e3e743"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org18d8d84" class="outline-4">
|
||||
<h4 id="org18d8d84"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-10-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">//<span style="color: #b22222;">assert(qmckl_electron_provided(context));</span>
|
||||
@ -3636,8 +3636,8 @@ calculation of the three-body jastrow <code>factor_een</code> and its derivative
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org444f1d0" class="outline-3">
|
||||
<h3 id="org444f1d0"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org668b08c" class="outline-3">
|
||||
<h3 id="org668b08c"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een</code>
|
||||
@ -3649,8 +3649,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7704dc8" class="outline-4">
|
||||
<h4 id="org7704dc8"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org3f13be6" class="outline-4">
|
||||
<h4 id="org3f13be6"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-11-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een</span>);
|
||||
@ -3659,10 +3659,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60455ac" class="outline-4">
|
||||
<h4 id="org60455ac"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org496e89d" class="outline-4">
|
||||
<h4 id="org496e89d"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="org09a0705" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org15c9949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9717e23" class="outline-4">
|
||||
<h4 id="org9717e23"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-orge896f5b" class="outline-4">
|
||||
<h4 id="orge896f5b"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-11-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -3867,8 +3867,8 @@ rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbb8aeba" class="outline-3">
|
||||
<h3 id="orgbb8aeba"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orge2d898d" class="outline-3">
|
||||
<h3 id="orge2d898d"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
Calculate the electron-electron-nuclear three-body jastrow component <code>factor_een_deriv_e</code>
|
||||
@ -3880,8 +3880,8 @@ TODO: write equations.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfce4174" class="outline-4">
|
||||
<h4 id="orgfce4174"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org12ea261" class="outline-4">
|
||||
<h4 id="org12ea261"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-12-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_jastrow_factor_een_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">factor_een_deriv_e</span>);
|
||||
@ -3890,10 +3890,10 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org08b2d9d" class="outline-4">
|
||||
<h4 id="org08b2d9d"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-orgeee54df" class="outline-4">
|
||||
<h4 id="orgeee54df"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org3794655" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7ef34b8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgf624ab8" class="outline-4">
|
||||
<h4 id="orgf624ab8"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org41a04f7" class="outline-4">
|
||||
<h4 id="org41a04f7"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4138,7 +4138,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#orgcd150df">1. Context</a>
|
||||
<li><a href="#org395911e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org557d11a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb1e96b1">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fee529">2. Computation</a>
|
||||
<li><a href="#orgcfe2ae1">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbeb9438">2.1. Kinetic energy</a>
|
||||
<li><a href="#org7c8b900">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb3e788">2.1.1. Get</a></li>
|
||||
<li><a href="#org1de5166">2.1.2. Provide</a></li>
|
||||
<li><a href="#org23d1a0d">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgf3286dc">2.1.4. Test</a></li>
|
||||
<li><a href="#org799015c">2.1.1. Get</a></li>
|
||||
<li><a href="#orga26e2f6">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd90d08e">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgc777ed7">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8374fb4">2.2. Potential energy</a>
|
||||
<li><a href="#orgb7e30ce">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7b5636c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf6e266f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf65767e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1103b00">2.2.4. Test</a></li>
|
||||
<li><a href="#org05fdd53">2.2.1. Get</a></li>
|
||||
<li><a href="#org6d362a7">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd4ab315">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#orgc3e2cdf">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8738d2d">2.3. Local energy</a>
|
||||
<li><a href="#org67ba4d5">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org28ad1f6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf561e8c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org63e9c75">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org20a438d">2.3.4. Test</a></li>
|
||||
<li><a href="#org0203d26">2.3.1. Get</a></li>
|
||||
<li><a href="#orge8322ae">2.3.2. Provide</a></li>
|
||||
<li><a href="#org06b21d7">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgdf8d327">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org420d3dc">2.4. Drift vector</a>
|
||||
<li><a href="#orgeeb33f0">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9b4fdb">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbdf0d1e">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge9d4b7a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga252c20">2.4.4. Test</a></li>
|
||||
<li><a href="#orgd979e8d">2.4.1. Get</a></li>
|
||||
<li><a href="#org2720b7c">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgd1e75da">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org11ec74a">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-orgcd150df" class="outline-2">
|
||||
<h2 id="orgcd150df"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org395911e" class="outline-2">
|
||||
<h2 id="org395911e"><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-org557d11a" class="outline-3">
|
||||
<h3 id="org557d11a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb1e96b1" class="outline-3">
|
||||
<h3 id="orgb1e96b1"><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-org4fee529" class="outline-2">
|
||||
<h2 id="org4fee529"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgcfe2ae1" class="outline-2">
|
||||
<h2 id="orgcfe2ae1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbeb9438" class="outline-3">
|
||||
<h3 id="orgbeb9438"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-org7c8b900" class="outline-3">
|
||||
<h3 id="org7c8b900"><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-orgfb3e788" class="outline-4">
|
||||
<h4 id="orgfb3e788"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org799015c" class="outline-4">
|
||||
<h4 id="org799015c"><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-org1de5166" class="outline-4">
|
||||
<h4 id="org1de5166"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga26e2f6" class="outline-4">
|
||||
<h4 id="orga26e2f6"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23d1a0d" class="outline-4">
|
||||
<h4 id="org23d1a0d"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgd90d08e" class="outline-4">
|
||||
<h4 id="orgd90d08e"><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="org31f07cc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org789cc0a" 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-orgf3286dc" class="outline-4">
|
||||
<h4 id="orgf3286dc"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgc777ed7" class="outline-4">
|
||||
<h4 id="orgc777ed7"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8374fb4" class="outline-3">
|
||||
<h3 id="org8374fb4"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgb7e30ce" class="outline-3">
|
||||
<h3 id="orgb7e30ce"><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-org7b5636c" class="outline-4">
|
||||
<h4 id="org7b5636c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org05fdd53" class="outline-4">
|
||||
<h4 id="org05fdd53"><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-orgf6e266f" class="outline-4">
|
||||
<h4 id="orgf6e266f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org6d362a7" class="outline-4">
|
||||
<h4 id="org6d362a7"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf65767e" class="outline-4">
|
||||
<h4 id="orgf65767e"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgd4ab315" class="outline-4">
|
||||
<h4 id="orgd4ab315"><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="orgb37b1da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org88a01e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -963,12 +963,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1103b00" class="outline-4">
|
||||
<h4 id="org1103b00"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-orgc3e2cdf" class="outline-4">
|
||||
<h4 id="orgc3e2cdf"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org8738d2d" class="outline-3">
|
||||
<h3 id="org8738d2d"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org67ba4d5" class="outline-3">
|
||||
<h3 id="org67ba4d5"><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-org28ad1f6" class="outline-4">
|
||||
<h4 id="org28ad1f6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org0203d26" class="outline-4">
|
||||
<h4 id="org0203d26"><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-orgf561e8c" class="outline-4">
|
||||
<h4 id="orgf561e8c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orge8322ae" class="outline-4">
|
||||
<h4 id="orge8322ae"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org63e9c75" class="outline-4">
|
||||
<h4 id="org63e9c75"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org06b21d7" class="outline-4">
|
||||
<h4 id="org06b21d7"><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="org351f16e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6190da2" 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-org20a438d" class="outline-4">
|
||||
<h4 id="org20a438d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orgdf8d327" class="outline-4">
|
||||
<h4 id="orgdf8d327"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org420d3dc" class="outline-3">
|
||||
<h3 id="org420d3dc"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-orgeeb33f0" class="outline-3">
|
||||
<h3 id="orgeeb33f0"><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-orgc9b4fdb" class="outline-4">
|
||||
<h4 id="orgc9b4fdb"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd979e8d" class="outline-4">
|
||||
<h4 id="orgd979e8d"><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-orgbdf0d1e" class="outline-4">
|
||||
<h4 id="orgbdf0d1e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org2720b7c" class="outline-4">
|
||||
<h4 id="org2720b7c"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9d4b7a" class="outline-4">
|
||||
<h4 id="orge9d4b7a"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orgd1e75da" class="outline-4">
|
||||
<h4 id="orgd1e75da"><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="org7c7cf00" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org47c56dd" 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-orga252c20" class="outline-4">
|
||||
<h4 id="orga252c20"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org11ec74a" class="outline-4">
|
||||
<h4 id="org11ec74a"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#orgf084584">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org01c6a7b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcb0817a">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org39ce0d2">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge639106">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org146bdac">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf084584" class="outline-2">
|
||||
<h2 id="orgf084584"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org39ce0d2" class="outline-2">
|
||||
<h2 id="org39ce0d2"><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-org01c6a7b" class="outline-2">
|
||||
<h2 id="org01c6a7b"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-orge639106" class="outline-2">
|
||||
<h2 id="orge639106"><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-orgcb0817a" class="outline-2">
|
||||
<h2 id="orgcb0817a"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org146bdac" class="outline-2">
|
||||
<h2 id="org146bdac"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#org4e1df57">1. Context</a>
|
||||
<li><a href="#org926f63c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf9fc40d">1.1. Data structure</a></li>
|
||||
<li><a href="#org1f26b6e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd86c1d3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org00a2bec">1.1. Data structure</a></li>
|
||||
<li><a href="#org5f40c8e">1.2. Access functions</a></li>
|
||||
<li><a href="#org8677868">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0899787">2. Computation</a>
|
||||
<li><a href="#orgc729f1f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0be730b">2.1. Computation of MOs</a>
|
||||
<li><a href="#org37c6772">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2c96b4">2.1.1. Get</a></li>
|
||||
<li><a href="#org5d2a754">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd17d11a">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3bec136">2.1.4. Test</a></li>
|
||||
<li><a href="#org94e2ce4">2.1.1. Get</a></li>
|
||||
<li><a href="#org73e7e8d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1cba024">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgb4ac7a8">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-org4e1df57" class="outline-2">
|
||||
<h2 id="org4e1df57"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org926f63c" class="outline-2">
|
||||
<h2 id="org926f63c"><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-orgf9fc40d" class="outline-3">
|
||||
<h3 id="orgf9fc40d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org00a2bec" class="outline-3">
|
||||
<h3 id="org00a2bec"><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-org1f26b6e" class="outline-3">
|
||||
<h3 id="org1f26b6e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5f40c8e" class="outline-3">
|
||||
<h3 id="org5f40c8e"><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-orgd86c1d3" class="outline-3">
|
||||
<h3 id="orgd86c1d3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org8677868" class="outline-3">
|
||||
<h3 id="org8677868"><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-org0899787" class="outline-2">
|
||||
<h2 id="org0899787"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc729f1f" class="outline-2">
|
||||
<h2 id="orgc729f1f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0be730b" class="outline-3">
|
||||
<h3 id="org0be730b"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org37c6772" class="outline-3">
|
||||
<h3 id="org37c6772"><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-orgf2c96b4" class="outline-4">
|
||||
<h4 id="orgf2c96b4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org94e2ce4" class="outline-4">
|
||||
<h4 id="org94e2ce4"><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-org5d2a754" class="outline-4">
|
||||
<h4 id="org5d2a754"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org73e7e8d" class="outline-4">
|
||||
<h4 id="org73e7e8d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd17d11a" class="outline-4">
|
||||
<h4 id="orgd17d11a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org1cba024" class="outline-4">
|
||||
<h4 id="org1cba024"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org39a7749" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org484d4ba" 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-org3bec136" class="outline-4">
|
||||
<h4 id="org3bec136"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgb4ac7a8" class="outline-4">
|
||||
<h4 id="orgb4ac7a8"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#orgf4062e6">1. Context</a>
|
||||
<li><a href="#org90029fc">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga6ce279">1.1. Data structure</a></li>
|
||||
<li><a href="#org679c7db">1.2. Access functions</a></li>
|
||||
<li><a href="#org213070d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf5d0251">1.4. Test</a></li>
|
||||
<li><a href="#orgcb96a06">1.1. Data structure</a></li>
|
||||
<li><a href="#org87a5b88">1.2. Access functions</a></li>
|
||||
<li><a href="#org5fc3b17">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org9fbbece">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org311c073">2. Computation</a>
|
||||
<li><a href="#org3aa78a2">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org4e8f9c6">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org2be016c">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdf96d0e">2.1.1. Get</a></li>
|
||||
<li><a href="#org9d1c8e7">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge4bcd40">2.1.3. Test</a></li>
|
||||
<li><a href="#org7e50ea0">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc16a0d8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org14cd445">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5c70038">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgf1bbf95">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org6766044">2.2.1. Get</a></li>
|
||||
<li><a href="#org84132b6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2476770">2.2.3. Test</a></li>
|
||||
<li><a href="#orga9ea737">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb3dd7f3">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb23e5d5">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc20745e">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org1c76083">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org7480cec">2.3.1. Get</a></li>
|
||||
<li><a href="#orga9fee22">2.3.2. Compute</a></li>
|
||||
<li><a href="#org91f869a">2.3.3. Test</a></li>
|
||||
<li><a href="#org50d351f">2.3.1. Get</a></li>
|
||||
<li><a href="#org494129a">2.3.2. Compute</a></li>
|
||||
<li><a href="#org13ca316">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-orgf4062e6" class="outline-2">
|
||||
<h2 id="orgf4062e6"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org90029fc" class="outline-2">
|
||||
<h2 id="org90029fc"><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-orga6ce279" class="outline-3">
|
||||
<h3 id="orga6ce279"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgcb96a06" class="outline-3">
|
||||
<h3 id="orgcb96a06"><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-org679c7db" class="outline-3">
|
||||
<h3 id="org679c7db"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org87a5b88" class="outline-3">
|
||||
<h3 id="org87a5b88"><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-org213070d" class="outline-3">
|
||||
<h3 id="org213070d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5fc3b17" class="outline-3">
|
||||
<h3 id="org5fc3b17"><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-orgf5d0251" class="outline-3">
|
||||
<h3 id="orgf5d0251"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org9fbbece" class="outline-3">
|
||||
<h3 id="org9fbbece"><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-org311c073" class="outline-2">
|
||||
<h2 id="org311c073"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3aa78a2" class="outline-2">
|
||||
<h2 id="org3aa78a2"><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-org4e8f9c6" class="outline-3">
|
||||
<h3 id="org4e8f9c6"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org2be016c" class="outline-3">
|
||||
<h3 id="org2be016c"><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-orgdf96d0e" class="outline-4">
|
||||
<h4 id="orgdf96d0e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7e50ea0" class="outline-4">
|
||||
<h4 id="org7e50ea0"><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-org9d1c8e7" class="outline-4">
|
||||
<h4 id="org9d1c8e7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc16a0d8" class="outline-4">
|
||||
<h4 id="orgc16a0d8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgbf51bf6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6bf8239" 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-orge4bcd40" class="outline-4">
|
||||
<h4 id="orge4bcd40"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org14cd445" class="outline-4">
|
||||
<h4 id="org14cd445"><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-org5c70038" class="outline-3">
|
||||
<h3 id="org5c70038"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgf1bbf95" class="outline-3">
|
||||
<h3 id="orgf1bbf95"><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-org6766044" class="outline-4">
|
||||
<h4 id="org6766044"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga9ea737" class="outline-4">
|
||||
<h4 id="orga9ea737"><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-org84132b6" class="outline-4">
|
||||
<h4 id="org84132b6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb3dd7f3" class="outline-4">
|
||||
<h4 id="orgb3dd7f3"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orge662b4c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org48c6762" 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-org2476770" class="outline-4">
|
||||
<h4 id="org2476770"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgb23e5d5" class="outline-4">
|
||||
<h4 id="orgb23e5d5"><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-orgc20745e" class="outline-3">
|
||||
<h3 id="orgc20745e"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org1c76083" class="outline-3">
|
||||
<h3 id="org1c76083"><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-org7480cec" class="outline-4">
|
||||
<h4 id="org7480cec"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org50d351f" class="outline-4">
|
||||
<h4 id="org50d351f"><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-orga9fee22" class="outline-4">
|
||||
<h4 id="orga9fee22"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org494129a" class="outline-4">
|
||||
<h4 id="org494129a"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org80b7ac1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7b729aa" 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-org91f869a" class="outline-4">
|
||||
<h4 id="org91f869a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org13ca316" class="outline-4">
|
||||
<h4 id="org13ca316"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:45 -->
|
||||
<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="#orgb56e3a9">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgacc9f56">2. Precision</a></li>
|
||||
<li><a href="#org2dd7f44">3. Range</a></li>
|
||||
<li><a href="#orgbf9045e">4. Helper functions</a></li>
|
||||
<li><a href="#org8e9f8c2">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgb2fcd42">2. Precision</a></li>
|
||||
<li><a href="#orgb630ad5">3. Range</a></li>
|
||||
<li><a href="#orgd1be36d">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb56e3a9" class="outline-2">
|
||||
<h2 id="orgb56e3a9"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org8e9f8c2" class="outline-2">
|
||||
<h2 id="org8e9f8c2"><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="org0ad76c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1fcf94c" 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-orgacc9f56" class="outline-2">
|
||||
<h2 id="orgacc9f56"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgb2fcd42" class="outline-2">
|
||||
<h2 id="orgb2fcd42"><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-org2dd7f44" class="outline-2">
|
||||
<h2 id="org2dd7f44"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgb630ad5" class="outline-2">
|
||||
<h2 id="orgb630ad5"><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-orgbf9045e" class="outline-2">
|
||||
<h2 id="orgbf9045e"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgd1be36d" class="outline-2">
|
||||
<h2 id="orgd1be36d"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#orgd2831b5">1. Headers</a></li>
|
||||
<li><a href="#orgbd0c3a2">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgfa09b27">1. Headers</a></li>
|
||||
<li><a href="#org9287bd9">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org285900e">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org8bd49cc">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org70af7bd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge028326">2.1.2. C header</a></li>
|
||||
<li><a href="#org2a604b7">2.1.3. C source</a></li>
|
||||
<li><a href="#orgca52caf">2.1.4. Performance</a></li>
|
||||
<li><a href="#org69da3ef">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcdfe961">2.1.2. C header</a></li>
|
||||
<li><a href="#org4bab788">2.1.3. C source</a></li>
|
||||
<li><a href="#orgee696da">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0408982">3. Woodbury 2x2</a>
|
||||
<li><a href="#org50df140">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgf5ed6a2">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#org3786ada">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org626b28c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1d0d93a">3.1.2. C header</a></li>
|
||||
<li><a href="#org5e965f7">3.1.3. C source</a></li>
|
||||
<li><a href="#orgae51479">3.1.4. Performance</a></li>
|
||||
<li><a href="#org2715973">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcc69ceb">3.1.2. C header</a></li>
|
||||
<li><a href="#orga56efac">3.1.3. C source</a></li>
|
||||
<li><a href="#orgf12ba85">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org70b9aab">4. Woodbury 3x3</a>
|
||||
<li><a href="#orga673e60">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org65c4d69">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org9c35af0">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org10b3521">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org2614c5c">4.1.2. C header</a></li>
|
||||
<li><a href="#org33a6e37">4.1.3. C source</a></li>
|
||||
<li><a href="#org33fef1b">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org5c1a247">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org8029eff">4.1.2. C header</a></li>
|
||||
<li><a href="#org5cdf1dc">4.1.3. C source</a></li>
|
||||
<li><a href="#org67195c6">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbeb5049">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#org0e0d23f">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org18fb0fa">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org2b7113d">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org86b317f">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb94e934">5.1.2. C header</a></li>
|
||||
<li><a href="#org5966646">5.1.3. C source</a></li>
|
||||
<li><a href="#org8c49583">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orge6fc57c">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org0ee11d1">5.1.2. C header</a></li>
|
||||
<li><a href="#orga7b2c56">5.1.3. C source</a></li>
|
||||
<li><a href="#orgc7ea345">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3b4638e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org565b219">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgffb35df">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org216d3a6">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7e18163">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org596fccb">6.1.2. C header</a></li>
|
||||
<li><a href="#org1162044">6.1.3. C source</a></li>
|
||||
<li><a href="#orgba7b6f1">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org06f37c5">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgec9a7c8">6.1.2. C header</a></li>
|
||||
<li><a href="#org9fb8548">6.1.3. C source</a></li>
|
||||
<li><a href="#orgd71f8a3">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3baa9d8">7. Helper Functions</a>
|
||||
<li><a href="#org8fc9358">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org536ca3d">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orgcc2c393">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orga3b750d">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdac7362">7.1.2. C header</a></li>
|
||||
<li><a href="#org60950fa">7.1.3. C source</a></li>
|
||||
<li><a href="#orgb3ba538">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgf128f52">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbed3cb2">7.1.2. C header</a></li>
|
||||
<li><a href="#org31c8f1b">7.1.3. C source</a></li>
|
||||
<li><a href="#org9a92024">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org139963a">8. End of files</a></li>
|
||||
<li><a href="#orgcc68c3e">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd2831b5" class="outline-2">
|
||||
<h2 id="orgd2831b5"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgfa09b27" class="outline-2">
|
||||
<h2 id="orgfa09b27"><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-orgbd0c3a2" class="outline-2">
|
||||
<h2 id="orgbd0c3a2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org9287bd9" class="outline-2">
|
||||
<h2 id="org9287bd9"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org285900e" class="outline-3">
|
||||
<h3 id="org285900e"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org8bd49cc" class="outline-3">
|
||||
<h3 id="org8bd49cc"><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="org65de570" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org698683d" 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-org70af7bd" class="outline-4">
|
||||
<h4 id="org70af7bd"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org69da3ef" class="outline-4">
|
||||
<h4 id="org69da3ef"><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-orge028326" class="outline-4">
|
||||
<h4 id="orge028326"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgcdfe961" class="outline-4">
|
||||
<h4 id="orgcdfe961"><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-org2a604b7" class="outline-4">
|
||||
<h4 id="org2a604b7"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org4bab788" class="outline-4">
|
||||
<h4 id="org4bab788"><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-orgca52caf" class="outline-4">
|
||||
<h4 id="orgca52caf"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgee696da" class="outline-4">
|
||||
<h4 id="orgee696da"><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-org0408982" class="outline-2">
|
||||
<h2 id="org0408982"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org50df140" class="outline-2">
|
||||
<h2 id="org50df140"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgf5ed6a2" class="outline-3">
|
||||
<h3 id="orgf5ed6a2"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-org3786ada" class="outline-3">
|
||||
<h3 id="org3786ada"><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="orgbf8dc10" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc40e7bc" 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-org626b28c" class="outline-4">
|
||||
<h4 id="org626b28c"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2715973" class="outline-4">
|
||||
<h4 id="org2715973"><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-org1d0d93a" class="outline-4">
|
||||
<h4 id="org1d0d93a"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgcc69ceb" class="outline-4">
|
||||
<h4 id="orgcc69ceb"><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-org5e965f7" class="outline-4">
|
||||
<h4 id="org5e965f7"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga56efac" class="outline-4">
|
||||
<h4 id="orga56efac"><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-orgae51479" class="outline-4">
|
||||
<h4 id="orgae51479"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgf12ba85" class="outline-4">
|
||||
<h4 id="orgf12ba85"><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-org70b9aab" class="outline-2">
|
||||
<h2 id="org70b9aab"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orga673e60" class="outline-2">
|
||||
<h2 id="orga673e60"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org65c4d69" class="outline-3">
|
||||
<h3 id="org65c4d69"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org9c35af0" class="outline-3">
|
||||
<h3 id="org9c35af0"><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="orgf95ae71" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8d72f64" 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-org10b3521" class="outline-4">
|
||||
<h4 id="org10b3521"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org5c1a247" class="outline-4">
|
||||
<h4 id="org5c1a247"><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-org2614c5c" class="outline-4">
|
||||
<h4 id="org2614c5c"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org8029eff" class="outline-4">
|
||||
<h4 id="org8029eff"><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-org33a6e37" class="outline-4">
|
||||
<h4 id="org33a6e37"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5cdf1dc" class="outline-4">
|
||||
<h4 id="org5cdf1dc"><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-org33fef1b" class="outline-4">
|
||||
<h4 id="org33fef1b"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org67195c6" class="outline-4">
|
||||
<h4 id="org67195c6"><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-orgbeb5049" class="outline-2">
|
||||
<h2 id="orgbeb5049"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-org0e0d23f" class="outline-2">
|
||||
<h2 id="org0e0d23f"><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-org18fb0fa" class="outline-3">
|
||||
<h3 id="org18fb0fa"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org2b7113d" class="outline-3">
|
||||
<h3 id="org2b7113d"><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="org3cdf4dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5341071" 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-org86b317f" class="outline-4">
|
||||
<h4 id="org86b317f"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge6fc57c" class="outline-4">
|
||||
<h4 id="orge6fc57c"><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-orgb94e934" class="outline-4">
|
||||
<h4 id="orgb94e934"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0ee11d1" class="outline-4">
|
||||
<h4 id="org0ee11d1"><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-org5966646" class="outline-4">
|
||||
<h4 id="org5966646"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orga7b2c56" class="outline-4">
|
||||
<h4 id="orga7b2c56"><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-org8c49583" class="outline-4">
|
||||
<h4 id="org8c49583"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgc7ea345" class="outline-4">
|
||||
<h4 id="orgc7ea345"><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-org3b4638e" class="outline-2">
|
||||
<h2 id="org3b4638e"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org565b219" class="outline-2">
|
||||
<h2 id="org565b219"><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-orgffb35df" class="outline-3">
|
||||
<h3 id="orgffb35df"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org216d3a6" class="outline-3">
|
||||
<h3 id="org216d3a6"><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="org42719bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org296634c" 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-org7e18163" class="outline-4">
|
||||
<h4 id="org7e18163"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org06f37c5" class="outline-4">
|
||||
<h4 id="org06f37c5"><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-org596fccb" class="outline-4">
|
||||
<h4 id="org596fccb"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgec9a7c8" class="outline-4">
|
||||
<h4 id="orgec9a7c8"><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-org1162044" class="outline-4">
|
||||
<h4 id="org1162044"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org9fb8548" class="outline-4">
|
||||
<h4 id="org9fb8548"><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-orgba7b6f1" class="outline-4">
|
||||
<h4 id="orgba7b6f1"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgd71f8a3" class="outline-4">
|
||||
<h4 id="orgd71f8a3"><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-org3baa9d8" class="outline-2">
|
||||
<h2 id="org3baa9d8"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org8fc9358" class="outline-2">
|
||||
<h2 id="org8fc9358"><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-org536ca3d" class="outline-3">
|
||||
<h3 id="org536ca3d"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orgcc2c393" class="outline-3">
|
||||
<h3 id="orgcc2c393"><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="org06db550" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb744b88" 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-orga3b750d" class="outline-4">
|
||||
<h4 id="orga3b750d"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf128f52" class="outline-4">
|
||||
<h4 id="orgf128f52"><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-orgdac7362" class="outline-4">
|
||||
<h4 id="orgdac7362"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgbed3cb2" class="outline-4">
|
||||
<h4 id="orgbed3cb2"><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-org60950fa" class="outline-4">
|
||||
<h4 id="org60950fa"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org31c8f1b" class="outline-4">
|
||||
<h4 id="org31c8f1b"><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-orgb3ba538" class="outline-4">
|
||||
<h4 id="orgb3ba538"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9a92024" class="outline-4">
|
||||
<h4 id="org9a92024"><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-org139963a" class="outline-2">
|
||||
<h2 id="org139963a"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-orgcc68c3e" class="outline-2">
|
||||
<h2 id="orgcc68c3e"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:45 -->
|
||||
<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="#org8936aa7">1. CHBrClF</a>
|
||||
<li><a href="#org5cb752f">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org3a72d40">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge929698">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org0b58be2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgdfdc3da">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org73de545">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb3a3319">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org07eab8a">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orga4d4615">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd596c58">2. N2</a>
|
||||
<li><a href="#orgab39953">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org701d427">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org42589c8">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6a1cdb3">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org77f90a2">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org23cbb34">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6f46773">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8936aa7" class="outline-2">
|
||||
<h2 id="org8936aa7"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org5cb752f" class="outline-2">
|
||||
<h2 id="org5cb752f"><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-org3a72d40" class="outline-3">
|
||||
<h3 id="org3a72d40"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org73de545" class="outline-3">
|
||||
<h3 id="org73de545"><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-orge929698" class="outline-3">
|
||||
<h3 id="orge929698"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orgb3a3319" class="outline-3">
|
||||
<h3 id="orgb3a3319"><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-org0b58be2" class="outline-3">
|
||||
<h3 id="org0b58be2"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org07eab8a" class="outline-3">
|
||||
<h3 id="org07eab8a"><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-orgdfdc3da" class="outline-3">
|
||||
<h3 id="orgdfdc3da"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orga4d4615" class="outline-3">
|
||||
<h3 id="orga4d4615"><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-orgd596c58" class="outline-2">
|
||||
<h2 id="orgd596c58"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgab39953" class="outline-2">
|
||||
<h2 id="orgab39953"><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-org701d427" class="outline-3">
|
||||
<h3 id="org701d427"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org77f90a2" class="outline-3">
|
||||
<h3 id="org77f90a2"><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-org42589c8" class="outline-3">
|
||||
<h3 id="org42589c8"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org23cbb34" class="outline-3">
|
||||
<h3 id="org23cbb34"><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-org6a1cdb3" class="outline-3">
|
||||
<h3 id="org6a1cdb3"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org6f46773" class="outline-3">
|
||||
<h3 id="org6f46773"><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: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#org00fdf09">1. Local functions</a>
|
||||
<li><a href="#org4aaadf8">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org63b35e1">1.1. Open file</a></li>
|
||||
<li><a href="#org7330e7e">1.2. Electron</a></li>
|
||||
<li><a href="#orgb70ec76">1.3. Nucleus</a>
|
||||
<li><a href="#org9a4ae33">1.1. Open file</a></li>
|
||||
<li><a href="#orgf790ffe">1.2. Electron</a></li>
|
||||
<li><a href="#orgb688e8a">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#orgb35aa63">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgb210532">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4be6627">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org942b490">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgd551653">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org65271c2">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4f809d0">1.4. Basis set and AOs</a>
|
||||
<li><a href="#orgf01c76a">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org2d70984">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org78ebdec">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3f11d3e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9a82b86">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org74e658b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org73ce0df">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge85f45f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orged9ef62">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgcb5ebf9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf51883d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgabb75c7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6a9954d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf8b1909">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgbeaedf9">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org63249c9">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgdd7c715">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgbff797a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org1e9b530">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgcd327fa">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9ff636e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org71c5dcf">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgf71991e">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org6f51ae5">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgb0cc40a">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8dbd0f8">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org170db9e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org713efe9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgc8eeaa3">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6abe26a">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org8f8337d">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org405d2c8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5f30fa6">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org04327ad">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orge4b8ab9">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge008b3f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org1263bd9">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org066381d">2. Read everything</a></li>
|
||||
<li><a href="#org6aa5053">3. Test</a>
|
||||
<li><a href="#orga592f90">2. Read everything</a></li>
|
||||
<li><a href="#orgbf7b8d8">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org199d741">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org37bf365">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf900a79">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org9cbf0e2">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orge0e9e5f">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgf19cd20">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1e25626">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orge9544ed">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-org00fdf09" class="outline-2">
|
||||
<h2 id="org00fdf09"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org4aaadf8" class="outline-2">
|
||||
<h2 id="org4aaadf8"><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-org63b35e1" class="outline-3">
|
||||
<h3 id="org63b35e1"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org9a4ae33" class="outline-3">
|
||||
<h3 id="org9a4ae33"><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-org7330e7e" class="outline-3">
|
||||
<h3 id="org7330e7e"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgf790ffe" class="outline-3">
|
||||
<h3 id="orgf790ffe"><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-orgb70ec76" class="outline-3">
|
||||
<h3 id="orgb70ec76"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgb688e8a" class="outline-3">
|
||||
<h3 id="orgb688e8a"><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-orgb35aa63" class="outline-4">
|
||||
<h4 id="orgb35aa63"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org942b490" class="outline-4">
|
||||
<h4 id="org942b490"><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-orgb210532" class="outline-4">
|
||||
<h4 id="orgb210532"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgd551653" class="outline-4">
|
||||
<h4 id="orgd551653"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div class="outline-text-4" id="text-1-3-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -561,8 +561,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4be6627" class="outline-4">
|
||||
<h4 id="org4be6627"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org65271c2" class="outline-4">
|
||||
<h4 id="org65271c2"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div class="outline-text-4" id="text-1-3-3">
|
||||
<p>
|
||||
Now, we read the molecular geometry. It is stored in normal format
|
||||
@ -617,8 +617,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f809d0" class="outline-3">
|
||||
<h3 id="org4f809d0"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-orgf01c76a" class="outline-3">
|
||||
<h3 id="orgf01c76a"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
In this section we read the atomic basis set and atomic orbitals.
|
||||
@ -644,8 +644,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d70984" class="outline-4">
|
||||
<h4 id="org2d70984"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org63249c9" class="outline-4">
|
||||
<h4 id="org63249c9"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div class="outline-text-4" id="text-1-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
||||
@ -676,8 +676,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org78ebdec" class="outline-4">
|
||||
<h4 id="org78ebdec"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-orgdd7c715" class="outline-4">
|
||||
<h4 id="orgdd7c715"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
||||
@ -701,8 +701,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f11d3e" class="outline-4">
|
||||
<h4 id="org3f11d3e"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgbff797a" class="outline-4">
|
||||
<h4 id="orgbff797a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
||||
@ -726,8 +726,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a82b86" class="outline-4">
|
||||
<h4 id="org9a82b86"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org1e9b530" class="outline-4">
|
||||
<h4 id="org1e9b530"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div class="outline-text-4" id="text-1-4-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0LL;
|
||||
@ -751,8 +751,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org74e658b" class="outline-4">
|
||||
<h4 id="org74e658b"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgcd327fa" class="outline-4">
|
||||
<h4 id="orgcd327fa"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div class="outline-text-4" id="text-1-4-5">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -791,8 +791,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73ce0df" class="outline-4">
|
||||
<h4 id="org73ce0df"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org9ff636e" class="outline-4">
|
||||
<h4 id="org9ff636e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div class="outline-text-4" id="text-1-4-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -831,8 +831,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge85f45f" class="outline-4">
|
||||
<h4 id="orge85f45f"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org71c5dcf" class="outline-4">
|
||||
<h4 id="org71c5dcf"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div class="outline-text-4" id="text-1-4-7">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -871,8 +871,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orged9ef62" class="outline-4">
|
||||
<h4 id="orged9ef62"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgf71991e" class="outline-4">
|
||||
<h4 id="orgf71991e"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div class="outline-text-4" id="text-1-4-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -911,8 +911,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcb5ebf9" class="outline-4">
|
||||
<h4 id="orgcb5ebf9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-org6f51ae5" class="outline-4">
|
||||
<h4 id="org6f51ae5"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div class="outline-text-4" id="text-1-4-9">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -951,8 +951,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf51883d" class="outline-4">
|
||||
<h4 id="orgf51883d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgb0cc40a" class="outline-4">
|
||||
<h4 id="orgb0cc40a"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div class="outline-text-4" id="text-1-4-10">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -991,8 +991,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabb75c7" class="outline-4">
|
||||
<h4 id="orgabb75c7"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org8dbd0f8" class="outline-4">
|
||||
<h4 id="org8dbd0f8"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div class="outline-text-4" id="text-1-4-11">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1031,8 +1031,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a9954d" class="outline-4">
|
||||
<h4 id="org6a9954d"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org170db9e" class="outline-4">
|
||||
<h4 id="org170db9e"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-4-12">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1071,8 +1071,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf8b1909" class="outline-4">
|
||||
<h4 id="orgf8b1909"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-org713efe9" class="outline-4">
|
||||
<h4 id="org713efe9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div class="outline-text-4" id="text-1-4-13">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1111,8 +1111,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbeaedf9" class="outline-4">
|
||||
<h4 id="orgbeaedf9"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgc8eeaa3" class="outline-4">
|
||||
<h4 id="orgc8eeaa3"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div class="outline-text-4" id="text-1-4-14">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1161,8 +1161,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6abe26a" class="outline-3">
|
||||
<h3 id="org6abe26a"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org8f8337d" class="outline-3">
|
||||
<h3 id="org8f8337d"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
In this section we read the MO coefficients.
|
||||
@ -1188,8 +1188,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org405d2c8" class="outline-4">
|
||||
<h4 id="org405d2c8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org04327ad" class="outline-4">
|
||||
<h4 id="org04327ad"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div class="outline-text-4" id="text-1-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
||||
@ -1212,8 +1212,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5f30fa6" class="outline-4">
|
||||
<h4 id="org5f30fa6"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orge4b8ab9" class="outline-4">
|
||||
<h4 id="orge4b8ab9"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div class="outline-text-4" id="text-1-5-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">{
|
||||
@ -1262,12 +1262,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge008b3f" class="outline-3">
|
||||
<h3 id="orge008b3f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org1263bd9" class="outline-3">
|
||||
<h3 id="org1263bd9"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org066381d" class="outline-2">
|
||||
<h2 id="org066381d"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-orga592f90" class="outline-2">
|
||||
<h2 id="orga592f90"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_trexio_read</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>);
|
||||
@ -1348,8 +1348,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6aa5053" class="outline-2">
|
||||
<h2 id="org6aa5053"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgbf7b8d8" class="outline-2">
|
||||
<h2 id="orgbf7b8d8"><span class="section-number-2">3</span> Test</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
||||
@ -1383,8 +1383,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org199d741" class="outline-4">
|
||||
<h4 id="org199d741"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orge0e9e5f" class="outline-4">
|
||||
<h4 id="orge0e9e5f"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div class="outline-text-4" id="text-3-0-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
||||
@ -1402,8 +1402,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org37bf365" class="outline-4">
|
||||
<h4 id="org37bf365"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgf19cd20" class="outline-4">
|
||||
<h4 id="orgf19cd20"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div class="outline-text-4" id="text-3-0-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
||||
@ -1443,8 +1443,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf900a79" class="outline-4">
|
||||
<h4 id="orgf900a79"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org1e25626" class="outline-4">
|
||||
<h4 id="org1e25626"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
||||
@ -1552,8 +1552,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9cbf0e2" class="outline-4">
|
||||
<h4 id="org9cbf0e2"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orge9544ed" class="outline-4">
|
||||
<h4 id="orge9544ed"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1581,7 +1581,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:45 -->
|
||||
<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="#org3e5236e">1. Matrix operations</a>
|
||||
<li><a href="#org0353b71">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org17b959b">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgf416f5b">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org305a7f8">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f84364">1.1.2. C header</a></li>
|
||||
<li><a href="#orgd2c947a">1.1.3. Source</a></li>
|
||||
<li><a href="#org45793f2">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org55519d7">1.1.2. C header</a></li>
|
||||
<li><a href="#org8476b0c">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-org3e5236e" class="outline-2">
|
||||
<h2 id="org3e5236e"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org0353b71" class="outline-2">
|
||||
<h2 id="org0353b71"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org17b959b" class="outline-3">
|
||||
<h3 id="org17b959b"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgf416f5b" class="outline-3">
|
||||
<h3 id="orgf416f5b"><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="org5700a35" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org26a15de" 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-org305a7f8" class="outline-4">
|
||||
<h4 id="org305a7f8"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org45793f2" class="outline-4">
|
||||
<h4 id="org45793f2"><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-org0f84364" class="outline-4">
|
||||
<h4 id="org0f84364"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org55519d7" class="outline-4">
|
||||
<h4 id="org55519d7"><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-orgd2c947a" class="outline-4">
|
||||
<h4 id="orgd2c947a"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8476b0c" class="outline-4">
|
||||
<h4 id="org8476b0c"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:45</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<!-- 2021-12-14 Tue 09:44 -->
|
||||
<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="#org56cf6f3">1. Verificarlo probes</a>
|
||||
<li><a href="#orgda6aacd">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orge2ae6e3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc86059b">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8436774">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb60f6bf">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb617ba0">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org69f84ea">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb610ec9">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org7511555">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgefc2059">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orga87b65c">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="#org521a673">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orge074016">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org56cf6f3" class="outline-2">
|
||||
<h2 id="org56cf6f3"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-orgda6aacd" class="outline-2">
|
||||
<h2 id="orgda6aacd"><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-orge2ae6e3" class="outline-3">
|
||||
<h3 id="orge2ae6e3"><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-org69f84ea" class="outline-3">
|
||||
<h3 id="org69f84ea"><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-orgc86059b" class="outline-3">
|
||||
<h3 id="orgc86059b"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgb610ec9" class="outline-3">
|
||||
<h3 id="orgb610ec9"><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-org8436774" class="outline-3">
|
||||
<h3 id="org8436774"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org7511555" class="outline-3">
|
||||
<h3 id="org7511555"><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-orgb60f6bf" class="outline-3">
|
||||
<h3 id="orgb60f6bf"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgefc2059" class="outline-3">
|
||||
<h3 id="orgefc2059"><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-orgb617ba0" class="outline-3">
|
||||
<h3 id="orgb617ba0"><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-orga87b65c" class="outline-3">
|
||||
<h3 id="orga87b65c"><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-org521a673" class="outline-2">
|
||||
<h2 id="org521a673"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orge074016" class="outline-2">
|
||||
<h2 id="orge074016"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="date">Created: 2021-12-14 Tue 09:44</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