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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-11-25 Thu 14:27 -->
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<!-- 2021-11-25 Thu 14:54 -->
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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: 2021-11-25 Thu 14:27</p>
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<p class="date">Created: 2021-11-25 Thu 14:54</p>
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||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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102
qmckl.html
102
qmckl.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-11-25 Thu 14:26 -->
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<!-- 2021-11-25 Thu 14:53 -->
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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="#orgca835eb">1. Using QMCkl</a></li>
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<li><a href="#org3f06a20">2. Developing in QMCkl</a>
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<li><a href="#org5240ca1">1. Using QMCkl</a></li>
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<li><a href="#org9efe874">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org6adf850">2.1. Literate programming</a></li>
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<li><a href="#org3bcd653">2.2. Source code editing</a></li>
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<li><a href="#orga3aacb4">2.3. Choice of the programming language</a></li>
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<li><a href="#org5f3e426">2.4. Coding rules</a></li>
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<li><a href="#org0cefac5">2.5. Design of the library</a></li>
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<li><a href="#org6feeae5">2.6. Naming conventions</a></li>
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<li><a href="#org4f08e2d">2.7. Application programming interface</a></li>
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<li><a href="#org28d02b3">2.8. Global state</a></li>
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<li><a href="#orgcd7e8b1">2.9. Headers</a></li>
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<li><a href="#orgb4f28c3">2.10. Low-level functions</a></li>
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<li><a href="#org5fc1b7e">2.11. High-level functions</a></li>
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<li><a href="#orgc101be4">2.12. Numerical precision</a></li>
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<li><a href="#orgf6931f4">2.13. Algorithms</a></li>
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<li><a href="#org6df3e9a">2.1. Literate programming</a></li>
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<li><a href="#org03e263f">2.2. Source code editing</a></li>
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<li><a href="#orgb092d21">2.3. Choice of the programming language</a></li>
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<li><a href="#orgcce8825">2.4. Coding rules</a></li>
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<li><a href="#org82e3741">2.5. Design of the library</a></li>
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<li><a href="#org4d2e76f">2.6. Naming conventions</a></li>
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<li><a href="#org68c785f">2.7. Application programming interface</a></li>
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<li><a href="#org7826af7">2.8. Global state</a></li>
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<li><a href="#orgcaaf2df">2.9. Headers</a></li>
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<li><a href="#org6af7a33">2.10. Low-level functions</a></li>
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<li><a href="#orge3546af">2.11. High-level functions</a></li>
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<li><a href="#orgb80acbd">2.12. Numerical precision</a></li>
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<li><a href="#orgbd5229f">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-orgca835eb" class="outline-2">
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<h2 id="orgca835eb"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org5240ca1" class="outline-2">
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<h2 id="org5240ca1"><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-org3f06a20" class="outline-2">
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<h2 id="org3f06a20"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org9efe874" class="outline-2">
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<h2 id="org9efe874"><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-org6adf850" class="outline-3">
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<h3 id="org6adf850"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org6df3e9a" class="outline-3">
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<h3 id="org6df3e9a"><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-org3bcd653" class="outline-3">
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<h3 id="org3bcd653"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org03e263f" class="outline-3">
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<h3 id="org03e263f"><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-orga3aacb4" class="outline-3">
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<h3 id="orga3aacb4"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgb092d21" class="outline-3">
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<h3 id="orgb092d21"><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-org5f3e426" class="outline-3">
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<h3 id="org5f3e426"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgcce8825" class="outline-3">
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<h3 id="orgcce8825"><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-org0cefac5" class="outline-3">
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<h3 id="org0cefac5"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org82e3741" class="outline-3">
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<h3 id="org82e3741"><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-org6feeae5" class="outline-3">
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<h3 id="org6feeae5"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org4d2e76f" class="outline-3">
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<h3 id="org4d2e76f"><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-org4f08e2d" class="outline-3">
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<h3 id="org4f08e2d"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org68c785f" class="outline-3">
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<h3 id="org68c785f"><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-org28d02b3" class="outline-3">
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<h3 id="org28d02b3"><span class="section-number-3">2.8</span> Global state</h3>
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<div id="outline-container-org7826af7" class="outline-3">
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||||
<h3 id="org7826af7"><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="orgcf65c44">=context=</a> contains the global
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<code>qmckl_context_create</code> function. The <a id="org58572d3">=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-orgcd7e8b1" class="outline-3">
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<h3 id="orgcd7e8b1"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-orgcaaf2df" class="outline-3">
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||||
<h3 id="orgcaaf2df"><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-orgb4f28c3" class="outline-3">
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<h3 id="orgb4f28c3"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org6af7a33" class="outline-3">
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<h3 id="org6af7a33"><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="#orgcf65c44"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org58572d3"><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-org5fc1b7e" class="outline-3">
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<h3 id="org5fc1b7e"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orge3546af" class="outline-3">
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<h3 id="orge3546af"><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="#orgcf65c44"><code>context</code></a> variable.
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the <a href="#org58572d3"><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-orgc101be4" class="outline-3">
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<h3 id="orgc101be4"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-orgb80acbd" class="outline-3">
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<h3 id="orgb80acbd"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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<p>
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The number of bits of precision required for a function should be
|
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given as an input of low-level computational functions. This input
|
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will be used to define the values of the different thresholds that
|
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might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#orgcf65c44"><code>context</code></a>
|
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functions will use the precision specified in the <a href="#org58572d3"><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-orgf6931f4" class="outline-3">
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<h3 id="orgf6931f4"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-orgbd5229f" class="outline-3">
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<h3 id="orgbd5229f"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
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</div>
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</body>
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260
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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<!-- 2021-11-25 Thu 14:26 -->
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<!-- 2021-11-25 Thu 14:54 -->
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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="#org9ebeec2">1. Context</a>
|
||||
<li><a href="#org9a5775c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgad010f9">1.1. Data structure</a></li>
|
||||
<li><a href="#org87f81a5">1.2. Access functions</a></li>
|
||||
<li><a href="#orgaf47cef">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgc061adf">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org2bf47d0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbae9dad">1.2. Access functions</a></li>
|
||||
<li><a href="#org3c61680">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7e520c3">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
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<li><a href="#orga1faf61">2. Radial part</a>
|
||||
<li><a href="#orgf00e122">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga10d67f">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org2e6fb49">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1fabfc5">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org87ce4cc">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org84e9a84">2.5. Computation of primitives</a>
|
||||
<li><a href="#org3110bd8">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org1b7e363">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org12908e0">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org8636de8">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org310588d">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#orgf790802">2.5.1. Get</a></li>
|
||||
<li><a href="#org5c1797b">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgce7b252">2.5.3. Compute</a></li>
|
||||
<li><a href="#orge38d687">2.5.4. Test</a></li>
|
||||
<li><a href="#org4136160">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#org5fc7124">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb2c95cd">2.5.2. Provide</a></li>
|
||||
<li><a href="#org1160df7">2.5.3. Compute</a></li>
|
||||
<li><a href="#org5e14026">2.5.4. Test</a></li>
|
||||
<li><a href="#orgbdcbc5c">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge1af779">2.6. Computation of shells</a>
|
||||
<li><a href="#orge99056e">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#org2bbad4b">2.6.1. Get</a></li>
|
||||
<li><a href="#org58f1f77">2.6.2. Provide</a></li>
|
||||
<li><a href="#org57a4c93">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgae6b225">2.6.4. Test</a></li>
|
||||
<li><a href="#orge02d8a8">2.6.1. Get</a></li>
|
||||
<li><a href="#org4678b5a">2.6.2. Provide</a></li>
|
||||
<li><a href="#org16d71a5">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgbc351e5">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org999df49">3. Polynomial part</a>
|
||||
<li><a href="#org4e14c5f">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#org91eb06f">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org92091cd">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org9f6c05e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3018b23">3.1.2. C Header</a></li>
|
||||
<li><a href="#orge0fb31f">3.1.3. Source</a></li>
|
||||
<li><a href="#org5547bad">3.1.4. C interface</a></li>
|
||||
<li><a href="#orga3fa0b5">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org1d25bc3">3.1.6. Test</a></li>
|
||||
<li><a href="#org91ff61f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org989a31a">3.1.2. C Header</a></li>
|
||||
<li><a href="#org2a1dc85">3.1.3. Source</a></li>
|
||||
<li><a href="#org3bc1017">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgdc25620">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org9d48345">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org777ec01">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orga894eb5">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org6068c72">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org66d221a">3.2.2. C Header</a></li>
|
||||
<li><a href="#orgbb2f6ce">3.2.3. Source</a></li>
|
||||
<li><a href="#orga48b831">3.2.4. C interface</a></li>
|
||||
<li><a href="#orge97674c">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org2ce69c6">3.2.6. Test</a></li>
|
||||
<li><a href="#orgbcea4d0">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org1a9331b">3.2.2. C Header</a></li>
|
||||
<li><a href="#org416fd1f">3.2.3. Source</a></li>
|
||||
<li><a href="#org1de5466">3.2.4. C interface</a></li>
|
||||
<li><a href="#org10cbb28">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgd653db1">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb90c733">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org2a2fe5d">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgf4126ca">4.0.1. Get</a></li>
|
||||
<li><a href="#org5d75d33">4.0.2. Provide</a></li>
|
||||
<li><a href="#org1e12642">4.0.3. Compute</a></li>
|
||||
<li><a href="#org0927dae">4.0.4. Test</a></li>
|
||||
<li><a href="#org66b4c7f">4.0.1. Get</a></li>
|
||||
<li><a href="#org5908ed8">4.0.2. Provide</a></li>
|
||||
<li><a href="#orga0ef8cc">4.0.3. Compute</a></li>
|
||||
<li><a href="#org898eec5">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-org9ebeec2" class="outline-2">
|
||||
<h2 id="org9ebeec2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9a5775c" class="outline-2">
|
||||
<h2 id="org9a5775c"><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-orgad010f9" class="outline-3">
|
||||
<h3 id="orgad010f9"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org2bf47d0" class="outline-3">
|
||||
<h3 id="org2bf47d0"><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-org87f81a5" class="outline-3">
|
||||
<h3 id="org87f81a5"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbae9dad" class="outline-3">
|
||||
<h3 id="orgbae9dad"><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-orgaf47cef" class="outline-3">
|
||||
<h3 id="orgaf47cef"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org3c61680" class="outline-3">
|
||||
<h3 id="org3c61680"><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-orgc061adf" class="outline-3">
|
||||
<h3 id="orgc061adf"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org7e520c3" class="outline-3">
|
||||
<h3 id="org7e520c3"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga1faf61" class="outline-2">
|
||||
<h2 id="orga1faf61"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-orgf00e122" class="outline-2">
|
||||
<h2 id="orgf00e122"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga10d67f" class="outline-3">
|
||||
<h3 id="orga10d67f"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-org3110bd8" class="outline-3">
|
||||
<h3 id="org3110bd8"><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-org2e6fb49" class="outline-3">
|
||||
<h3 id="org2e6fb49"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org1b7e363" class="outline-3">
|
||||
<h3 id="org1b7e363"><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-org1fabfc5" class="outline-3">
|
||||
<h3 id="org1fabfc5"><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-org12908e0" class="outline-3">
|
||||
<h3 id="org12908e0"><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-org87ce4cc" class="outline-3">
|
||||
<h3 id="org87ce4cc"><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-org8636de8" class="outline-3">
|
||||
<h3 id="org8636de8"><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-org84e9a84" class="outline-3">
|
||||
<h3 id="org84e9a84"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org310588d" class="outline-3">
|
||||
<h3 id="org310588d"><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-orgf790802" class="outline-4">
|
||||
<h4 id="orgf790802"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org5fc7124" class="outline-4">
|
||||
<h4 id="org5fc7124"><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-org5c1797b" class="outline-4">
|
||||
<h4 id="org5c1797b"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb2c95cd" class="outline-4">
|
||||
<h4 id="orgb2c95cd"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce7b252" class="outline-4">
|
||||
<h4 id="orgce7b252"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-org1160df7" class="outline-4">
|
||||
<h4 id="org1160df7"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org72fca6f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31e8cc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge38d687" class="outline-4">
|
||||
<h4 id="orge38d687"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-org5e14026" class="outline-4">
|
||||
<h4 id="org5e14026"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4136160" class="outline-4">
|
||||
<h4 id="org4136160"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-orgbdcbc5c" class="outline-4">
|
||||
<h4 id="orgbdcbc5c"><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-orge1af779" class="outline-3">
|
||||
<h3 id="orge1af779"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-orge99056e" class="outline-3">
|
||||
<h3 id="orge99056e"><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-org2bbad4b" class="outline-4">
|
||||
<h4 id="org2bbad4b"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orge02d8a8" class="outline-4">
|
||||
<h4 id="orge02d8a8"><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-org58f1f77" class="outline-4">
|
||||
<h4 id="org58f1f77"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-org4678b5a" class="outline-4">
|
||||
<h4 id="org4678b5a"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57a4c93" class="outline-4">
|
||||
<h4 id="org57a4c93"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-org16d71a5" class="outline-4">
|
||||
<h4 id="org16d71a5"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="org617c0e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org99a6355" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgae6b225" class="outline-4">
|
||||
<h4 id="orgae6b225"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-orgbc351e5" class="outline-4">
|
||||
<h4 id="orgbc351e5"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org999df49" class="outline-2">
|
||||
<h2 id="org999df49"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org4e14c5f" class="outline-2">
|
||||
<h2 id="org4e14c5f"><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-org91eb06f" class="outline-3">
|
||||
<h3 id="org91eb06f"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org92091cd" class="outline-3">
|
||||
<h3 id="org92091cd"><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="org97e6743" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20b214f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9f6c05e" class="outline-4">
|
||||
<h4 id="org9f6c05e"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org91ff61f" class="outline-4">
|
||||
<h4 id="org91ff61f"><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-org3018b23" class="outline-4">
|
||||
<h4 id="org3018b23"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org989a31a" class="outline-4">
|
||||
<h4 id="org989a31a"><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-orge0fb31f" class="outline-4">
|
||||
<h4 id="orge0fb31f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org2a1dc85" class="outline-4">
|
||||
<h4 id="org2a1dc85"><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-org5547bad" class="outline-4">
|
||||
<h4 id="org5547bad"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org3bc1017" class="outline-4">
|
||||
<h4 id="org3bc1017"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orga3fa0b5" class="outline-4">
|
||||
<h4 id="orga3fa0b5"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgdc25620" class="outline-4">
|
||||
<h4 id="orgdc25620"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d25bc3" class="outline-4">
|
||||
<h4 id="org1d25bc3"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-org9d48345" class="outline-4">
|
||||
<h4 id="org9d48345"><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-org777ec01" class="outline-3">
|
||||
<h3 id="org777ec01"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orga894eb5" class="outline-3">
|
||||
<h3 id="orga894eb5"><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="org8a612bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6f26029" 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-org6068c72" class="outline-4">
|
||||
<h4 id="org6068c72"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbcea4d0" class="outline-4">
|
||||
<h4 id="orgbcea4d0"><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-org66d221a" class="outline-4">
|
||||
<h4 id="org66d221a"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org1a9331b" class="outline-4">
|
||||
<h4 id="org1a9331b"><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-orgbb2f6ce" class="outline-4">
|
||||
<h4 id="orgbb2f6ce"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-org416fd1f" class="outline-4">
|
||||
<h4 id="org416fd1f"><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-orga48b831" class="outline-4">
|
||||
<h4 id="orga48b831"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org1de5466" class="outline-4">
|
||||
<h4 id="org1de5466"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge97674c" class="outline-4">
|
||||
<h4 id="orge97674c"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org10cbb28" class="outline-4">
|
||||
<h4 id="org10cbb28"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2ce69c6" class="outline-4">
|
||||
<h4 id="org2ce69c6"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-orgd653db1" class="outline-4">
|
||||
<h4 id="orgd653db1"><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-orgb90c733" class="outline-2">
|
||||
<h2 id="orgb90c733"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org2a2fe5d" class="outline-2">
|
||||
<h2 id="org2a2fe5d"><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-orgf4126ca" class="outline-4">
|
||||
<h4 id="orgf4126ca"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-org66b4c7f" class="outline-4">
|
||||
<h4 id="org66b4c7f"><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-org5d75d33" class="outline-4">
|
||||
<h4 id="org5d75d33"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-org5908ed8" class="outline-4">
|
||||
<h4 id="org5908ed8"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1e12642" class="outline-4">
|
||||
<h4 id="org1e12642"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-orga0ef8cc" class="outline-4">
|
||||
<h4 id="orga0ef8cc"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="orgb84fccf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4e38a47" 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-org0927dae" class="outline-4">
|
||||
<h4 id="org0927dae"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-org898eec5" class="outline-4">
|
||||
<h4 id="org898eec5"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#org42dd929">1. Matrix operations</a>
|
||||
<li><a href="#org975e029">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org4bcfb19">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#org51e9806">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#org07abe32">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org855bacd">1.1.2. C header</a></li>
|
||||
<li><a href="#org630eee9">1.1.3. Source</a></li>
|
||||
<li><a href="#orgb063eeb">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org856dfb1">1.1.2. C header</a></li>
|
||||
<li><a href="#org4de9228">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgefe70e4">1.2. <code>qmckl_adjoint</code></a>
|
||||
<li><a href="#org1d8ac67">1.2. <code>qmckl_adjoint</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9fb5ceb">1.2.1. Requirements</a></li>
|
||||
<li><a href="#orgf769686">1.2.2. C header</a></li>
|
||||
<li><a href="#org235fb96">1.2.3. Source</a></li>
|
||||
<li><a href="#org88e2509">1.2.1. Requirements</a></li>
|
||||
<li><a href="#org34d3bfb">1.2.2. C header</a></li>
|
||||
<li><a href="#org59c4cf4">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-org42dd929" class="outline-2">
|
||||
<h2 id="org42dd929"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org975e029" class="outline-2">
|
||||
<h2 id="org975e029"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org4bcfb19" class="outline-3">
|
||||
<h3 id="org4bcfb19"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-org51e9806" class="outline-3">
|
||||
<h3 id="org51e9806"><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="org8fd8c34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org059d548" 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-org07abe32" class="outline-4">
|
||||
<h4 id="org07abe32"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb063eeb" class="outline-4">
|
||||
<h4 id="orgb063eeb"><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-org855bacd" class="outline-4">
|
||||
<h4 id="org855bacd"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org856dfb1" class="outline-4">
|
||||
<h4 id="org856dfb1"><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-org630eee9" class="outline-4">
|
||||
<h4 id="org630eee9"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org4de9228" class="outline-4">
|
||||
<h4 id="org4de9228"><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>
|
||||
@ -686,8 +686,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgefe70e4" class="outline-3">
|
||||
<h3 id="orgefe70e4"><span class="section-number-3">1.2</span> <code>qmckl_adjoint</code></h3>
|
||||
<div id="outline-container-org1d8ac67" class="outline-3">
|
||||
<h3 id="org1d8ac67"><span class="section-number-3">1.2</span> <code>qmckl_adjoint</code></h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
Matrix adjoint. Given a matrix M, returns a matrix M⁻¹ such that:
|
||||
@ -709,7 +709,7 @@ only for small matrices (<=5x5).
|
||||
TODO: Add description about the external library dependence.
|
||||
</p>
|
||||
|
||||
<table id="org567ec99" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3c473b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -767,8 +767,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9fb5ceb" class="outline-4">
|
||||
<h4 id="org9fb5ceb"><span class="section-number-4">1.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org88e2509" class="outline-4">
|
||||
<h4 id="org88e2509"><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>
|
||||
@ -780,8 +780,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf769686" class="outline-4">
|
||||
<h4 id="orgf769686"><span class="section-number-4">1.2.2</span> C header</h4>
|
||||
<div id="outline-container-org34d3bfb" class="outline-4">
|
||||
<h4 id="org34d3bfb"><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_adjoint</span> (
|
||||
@ -796,8 +796,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org235fb96" class="outline-4">
|
||||
<h4 id="org235fb96"><span class="section-number-4">1.2.3</span> Source</h4>
|
||||
<div id="outline-container-org59c4cf4" class="outline-4">
|
||||
<h4 id="org59c4cf4"><span class="section-number-4">1.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-2-3">
|
||||
<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_adjoint_f</span><span style="color: #000000; background-color: #ffffff;">(context, ma, na, LDA, A, det_l)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -1319,7 +1319,7 @@ end
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:53 -->
|
||||
<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="#orgd0e5aed">1. Context handling</a>
|
||||
<li><a href="#orgdd73759">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org68091ac">1.1. Data structure</a></li>
|
||||
<li><a href="#org2ab19d4">1.2. Creation</a></li>
|
||||
<li><a href="#orga192418">1.3. Locking</a></li>
|
||||
<li><a href="#orgaa44e36">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org391b6ca">1.5. Destroy</a></li>
|
||||
<li><a href="#org368a3a8">1.1. Data structure</a></li>
|
||||
<li><a href="#org86ecf07">1.2. Creation</a></li>
|
||||
<li><a href="#orgffb25df">1.3. Locking</a></li>
|
||||
<li><a href="#orge532a78">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org303c9ba">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd0e5aed" class="outline-2">
|
||||
<h2 id="orgd0e5aed"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgdd73759" class="outline-2">
|
||||
<h2 id="orgdd73759"><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="orgdfff09d"><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="orgc46f8ab"><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-org68091ac" class="outline-3">
|
||||
<h3 id="org68091ac"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org368a3a8" class="outline-3">
|
||||
<h3 id="org368a3a8"><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="#org2ab19d4">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org391b6ca">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgaa44e36">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org86ecf07">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org303c9ba">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orge532a78">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-org2ab19d4" class="outline-3">
|
||||
<h3 id="org2ab19d4"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org86ecf07" class="outline-3">
|
||||
<h3 id="org86ecf07"><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-orga192418" class="outline-3">
|
||||
<h3 id="orga192418"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgffb25df" class="outline-3">
|
||||
<h3 id="orgffb25df"><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-orgaa44e36" class="outline-3">
|
||||
<h3 id="orgaa44e36"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-orge532a78" class="outline-3">
|
||||
<h3 id="orge532a78"><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-org391b6ca" class="outline-3">
|
||||
<h3 id="org391b6ca"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org303c9ba" class="outline-3">
|
||||
<h3 id="org303c9ba"><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: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:53 -->
|
||||
<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="#org9f0923a">1. Context</a>
|
||||
<li><a href="#org4933972">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org6aeeb20">1.1. Data structure</a></li>
|
||||
<li><a href="#org747cea6">1.2. Access functions</a></li>
|
||||
<li><a href="#org8923c22">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgecd9001">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org91d66fa">1.5. Test</a></li>
|
||||
<li><a href="#org25bc2fc">1.1. Data structure</a></li>
|
||||
<li><a href="#org97eb7e5">1.2. Access functions</a></li>
|
||||
<li><a href="#org0a114f8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org69d7bc4">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#orgfae399e">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org493f2b3">2. Computation</a>
|
||||
<li><a href="#orgc34ab56">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgbca28ea">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgbed3044">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org044aaaf">2.1.1. Get</a></li>
|
||||
<li><a href="#org476af0e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org2d6351e">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org511f79b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org38f5dbf">2.1.5. Test</a></li>
|
||||
<li><a href="#org50f1488">2.1.1. Get</a></li>
|
||||
<li><a href="#org0c84776">2.1.2. Provide</a></li>
|
||||
<li><a href="#org47e4544">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org9079cca">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgeacc20d">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org600bfa3">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#orgced9568">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgda0d58b">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc60368f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orga9d56e5">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org2e5112e">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org1a289c9">2.2.5. Test</a></li>
|
||||
<li><a href="#org5500ecd">2.2.1. Get</a></li>
|
||||
<li><a href="#orgc8c2b4e">2.2.2. Provide</a></li>
|
||||
<li><a href="#org7e06fa7">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb1f1aae">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org0bf33b6">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-org9f0923a" class="outline-2">
|
||||
<h2 id="org9f0923a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4933972" class="outline-2">
|
||||
<h2 id="org4933972"><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-org6aeeb20" class="outline-3">
|
||||
<h3 id="org6aeeb20"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org25bc2fc" class="outline-3">
|
||||
<h3 id="org25bc2fc"><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-org747cea6" class="outline-3">
|
||||
<h3 id="org747cea6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org97eb7e5" class="outline-3">
|
||||
<h3 id="org97eb7e5"><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-org8923c22" class="outline-3">
|
||||
<h3 id="org8923c22"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0a114f8" class="outline-3">
|
||||
<h3 id="org0a114f8"><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-orgecd9001" class="outline-3">
|
||||
<h3 id="orgecd9001"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org69d7bc4" class="outline-3">
|
||||
<h3 id="org69d7bc4"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org91d66fa" class="outline-3">
|
||||
<h3 id="org91d66fa"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-orgfae399e" class="outline-3">
|
||||
<h3 id="orgfae399e"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org493f2b3" class="outline-2">
|
||||
<h2 id="org493f2b3"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgc34ab56" class="outline-2">
|
||||
<h2 id="orgc34ab56"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbca28ea" class="outline-3">
|
||||
<h3 id="orgbca28ea"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgbed3044" class="outline-3">
|
||||
<h3 id="orgbed3044"><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-org044aaaf" class="outline-4">
|
||||
<h4 id="org044aaaf"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org50f1488" class="outline-4">
|
||||
<h4 id="org50f1488"><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-org476af0e" class="outline-4">
|
||||
<h4 id="org476af0e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org0c84776" class="outline-4">
|
||||
<h4 id="org0c84776"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2d6351e" class="outline-4">
|
||||
<h4 id="org2d6351e"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org47e4544" class="outline-4">
|
||||
<h4 id="org47e4544"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org63cc871" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2cc9778" 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-org511f79b" class="outline-4">
|
||||
<h4 id="org511f79b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org9079cca" class="outline-4">
|
||||
<h4 id="org9079cca"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="org60bc052" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org659b7a1" 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-org38f5dbf" class="outline-4">
|
||||
<h4 id="org38f5dbf"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgeacc20d" class="outline-4">
|
||||
<h4 id="orgeacc20d"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org600bfa3" class="outline-3">
|
||||
<h3 id="org600bfa3"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-orgced9568" class="outline-3">
|
||||
<h3 id="orgced9568"><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-orgda0d58b" class="outline-4">
|
||||
<h4 id="orgda0d58b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org5500ecd" class="outline-4">
|
||||
<h4 id="org5500ecd"><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-orgc60368f" class="outline-4">
|
||||
<h4 id="orgc60368f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgc8c2b4e" class="outline-4">
|
||||
<h4 id="orgc8c2b4e"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9d56e5" class="outline-4">
|
||||
<h4 id="orga9d56e5"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org7e06fa7" class="outline-4">
|
||||
<h4 id="org7e06fa7"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="orgaeff576" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74ace2e" 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-org2e5112e" class="outline-4">
|
||||
<h4 id="org2e5112e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-orgb1f1aae" class="outline-4">
|
||||
<h4 id="orgb1f1aae"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org11266a0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgef93dd8" 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-org1a289c9" class="outline-4">
|
||||
<h4 id="org1a289c9"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
<div id="outline-container-org0bf33b6" class="outline-4">
|
||||
<h4 id="org0bf33b6"><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: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#org324eb2d">1. Squared distance</a>
|
||||
<li><a href="#org2b02f26">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org38005e4">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org50cf17d">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfdd21f6">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgbccce40">1.1.2. C header</a></li>
|
||||
<li><a href="#org83a89df">1.1.3. Source</a></li>
|
||||
<li><a href="#orgdb8ed08">1.1.4. Performance</a></li>
|
||||
<li><a href="#org0dc3528">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org79f94b5">1.1.2. C header</a></li>
|
||||
<li><a href="#org86828a0">1.1.3. Source</a></li>
|
||||
<li><a href="#orgaabfe41">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge917841">2. Distance</a>
|
||||
<li><a href="#orgd0768a0">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgbde722b">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgfeee69c">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org440081b">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org16d10f1">2.1.2. C header</a></li>
|
||||
<li><a href="#org6cd4714">2.1.3. Source</a></li>
|
||||
<li><a href="#org8155520">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgdf0ad1f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org4650ab9">2.1.2. C header</a></li>
|
||||
<li><a href="#orgca5dbc1">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb46c24c">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaebdc06">3. Rescaled Distance</a>
|
||||
<li><a href="#org61cc58a">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org99334a3">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org2c87d76">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfc4c177">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge2498f4">3.1.2. C header</a></li>
|
||||
<li><a href="#orga7549a6">3.1.3. Source</a></li>
|
||||
<li><a href="#orgf372299">3.1.4. Performance</a></li>
|
||||
<li><a href="#org062b37f">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org170e843">3.1.2. C header</a></li>
|
||||
<li><a href="#orga3ac096">3.1.3. Source</a></li>
|
||||
<li><a href="#org4965abb">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f0f283">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgb61e91d">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org79deca9">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#org81679a0">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#org967be8e">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org4bbb386">4.1.2. C header</a></li>
|
||||
<li><a href="#org8557910">4.1.3. Source</a></li>
|
||||
<li><a href="#orgd70c379">4.1.4. Performance</a></li>
|
||||
<li><a href="#org388c48e">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org6bd9a2f">4.1.2. C header</a></li>
|
||||
<li><a href="#orgcbb05dd">4.1.3. Source</a></li>
|
||||
<li><a href="#org945f04f">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-org324eb2d" class="outline-2">
|
||||
<h2 id="org324eb2d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org2b02f26" class="outline-2">
|
||||
<h2 id="org2b02f26"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org38005e4" class="outline-3">
|
||||
<h3 id="org38005e4"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org50cf17d" class="outline-3">
|
||||
<h3 id="org50cf17d"><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="orgd124ac1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8246320" 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-orgfdd21f6" class="outline-4">
|
||||
<h4 id="orgfdd21f6"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0dc3528" class="outline-4">
|
||||
<h4 id="org0dc3528"><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-orgbccce40" class="outline-4">
|
||||
<h4 id="orgbccce40"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org79f94b5" class="outline-4">
|
||||
<h4 id="org79f94b5"><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-org83a89df" class="outline-4">
|
||||
<h4 id="org83a89df"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org86828a0" class="outline-4">
|
||||
<h4 id="org86828a0"><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-orgdb8ed08" class="outline-4">
|
||||
<h4 id="orgdb8ed08"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgaabfe41" class="outline-4">
|
||||
<h4 id="orgaabfe41"><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-orge917841" class="outline-2">
|
||||
<h2 id="orge917841"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-orgd0768a0" class="outline-2">
|
||||
<h2 id="orgd0768a0"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgbde722b" class="outline-3">
|
||||
<h3 id="orgbde722b"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgfeee69c" class="outline-3">
|
||||
<h3 id="orgfeee69c"><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="orgc73d974" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2b2687a" 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-org440081b" class="outline-4">
|
||||
<h4 id="org440081b"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgdf0ad1f" class="outline-4">
|
||||
<h4 id="orgdf0ad1f"><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-org16d10f1" class="outline-4">
|
||||
<h4 id="org16d10f1"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4650ab9" class="outline-4">
|
||||
<h4 id="org4650ab9"><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-org6cd4714" class="outline-4">
|
||||
<h4 id="org6cd4714"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgca5dbc1" class="outline-4">
|
||||
<h4 id="orgca5dbc1"><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-org8155520" class="outline-4">
|
||||
<h4 id="org8155520"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb46c24c" class="outline-4">
|
||||
<h4 id="orgb46c24c"><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-orgaebdc06" class="outline-2">
|
||||
<h2 id="orgaebdc06"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org61cc58a" class="outline-2">
|
||||
<h2 id="org61cc58a"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org99334a3" class="outline-3">
|
||||
<h3 id="org99334a3"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org2c87d76" class="outline-3">
|
||||
<h3 id="org2c87d76"><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="orgbb5dcff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge992d2f" 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-orgfc4c177" class="outline-4">
|
||||
<h4 id="orgfc4c177"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org062b37f" class="outline-4">
|
||||
<h4 id="org062b37f"><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-orge2498f4" class="outline-4">
|
||||
<h4 id="orge2498f4"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org170e843" class="outline-4">
|
||||
<h4 id="org170e843"><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-orga7549a6" class="outline-4">
|
||||
<h4 id="orga7549a6"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orga3ac096" class="outline-4">
|
||||
<h4 id="orga3ac096"><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-orgf372299" class="outline-4">
|
||||
<h4 id="orgf372299"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org4965abb" class="outline-4">
|
||||
<h4 id="org4965abb"><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-org0f0f283" class="outline-2">
|
||||
<h2 id="org0f0f283"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgb61e91d" class="outline-2">
|
||||
<h2 id="orgb61e91d"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org79deca9" class="outline-3">
|
||||
<h3 id="org79deca9"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-org81679a0" class="outline-3">
|
||||
<h3 id="org81679a0"><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="org4aac205" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org37ad106" 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-org967be8e" class="outline-4">
|
||||
<h4 id="org967be8e"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org388c48e" class="outline-4">
|
||||
<h4 id="org388c48e"><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-org4bbb386" class="outline-4">
|
||||
<h4 id="org4bbb386"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6bd9a2f" class="outline-4">
|
||||
<h4 id="org6bd9a2f"><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-org8557910" class="outline-4">
|
||||
<h4 id="org8557910"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgcbb05dd" class="outline-4">
|
||||
<h4 id="orgcbb05dd"><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-orgd70c379" class="outline-4">
|
||||
<h4 id="orgd70c379"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org945f04f" class="outline-4">
|
||||
<h4 id="org945f04f"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1781,7 +1781,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#orgc0f312a">1. Context</a>
|
||||
<li><a href="#org0142d92">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgf37bba4">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc2c0e24">1.2. Access functions</a>
|
||||
<li><a href="#orgf00bb3b">1.1. Data structure</a></li>
|
||||
<li><a href="#org7ce4ddb">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgebe99e1">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org2bf0992">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org92e89c4">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org0e86c86">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org96e0a81">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org61c690d">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org2821643">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org7e0f3d1">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org104e510">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org2606d0a">1.4. Test</a></li>
|
||||
<li><a href="#org90837c6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org671ab98">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org982a2e1">2. Computation</a>
|
||||
<li><a href="#org9d0de87">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgb738e9b">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org5df808e">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgbfb1514">2.1.1. Get</a></li>
|
||||
<li><a href="#orgf9189c8">2.1.2. Compute</a></li>
|
||||
<li><a href="#org242bc5f">2.1.3. Test</a></li>
|
||||
<li><a href="#org345b4ba">2.1.1. Get</a></li>
|
||||
<li><a href="#org9094fc2">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgc28857c">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3702f7c">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#orgd7751cd">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org7cccdfc">2.2.1. Get</a></li>
|
||||
<li><a href="#org5b5c070">2.2.2. Compute</a></li>
|
||||
<li><a href="#org6de332f">2.2.3. Test</a></li>
|
||||
<li><a href="#org91efb94">2.2.1. Get</a></li>
|
||||
<li><a href="#orgcc2ecfe">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3ad8b40">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbfbe5e0">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org1e0a5c5">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org849a59a">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf701da6">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgb22e63f">2.3.3. Test</a></li>
|
||||
<li><a href="#org7dd71ee">2.3.1. Get</a></li>
|
||||
<li><a href="#org7e3cc3f">2.3.2. Compute</a></li>
|
||||
<li><a href="#org53708c4">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org239e988">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org079ade3">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#org8a57b0c">2.4.1. Get</a></li>
|
||||
<li><a href="#org8c3664e">2.4.2. Compute</a></li>
|
||||
<li><a href="#org80248a0">2.4.3. Test</a></li>
|
||||
<li><a href="#orge99c081">2.4.1. Get</a></li>
|
||||
<li><a href="#org16c82cf">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgca25079">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga9c0183">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#org1dd6e5d">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org0df0141">2.5.1. Get</a></li>
|
||||
<li><a href="#org294a9cd">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgbc8edb0">2.5.3. Test</a></li>
|
||||
<li><a href="#org6e5b1a9">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb43667f">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgc3a13ba">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge51d568">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org59e2d51">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc0a0c77">2.6.1. Get</a></li>
|
||||
<li><a href="#org3434492">2.6.2. Compute</a></li>
|
||||
<li><a href="#org22bce37">2.6.3. Test</a></li>
|
||||
<li><a href="#orge9d9212">2.6.1. Get</a></li>
|
||||
<li><a href="#org9ec0bd6">2.6.2. Compute</a></li>
|
||||
<li><a href="#org0884cbe">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga1efaca">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgac7cf47">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org502e108">2.7.1. Get</a></li>
|
||||
<li><a href="#org8d5fde5">2.7.2. Compute</a></li>
|
||||
<li><a href="#org67255a9">2.7.3. Test</a></li>
|
||||
<li><a href="#org10e53d0">2.7.1. Get</a></li>
|
||||
<li><a href="#orgc1b40c8">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgeb42f1e">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6d76c2b">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#orgc626f6f">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#org2067216">2.8.1. Get</a></li>
|
||||
<li><a href="#orgea3563e">2.8.2. Compute</a></li>
|
||||
<li><a href="#org1cfae4e">2.8.3. Test</a></li>
|
||||
<li><a href="#org23be09e">2.8.1. Get</a></li>
|
||||
<li><a href="#org4d6b7df">2.8.2. Compute</a></li>
|
||||
<li><a href="#org9822b61">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-orgc0f312a" class="outline-2">
|
||||
<h2 id="orgc0f312a"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0142d92" class="outline-2">
|
||||
<h2 id="org0142d92"><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-orgf37bba4" class="outline-3">
|
||||
<h3 id="orgf37bba4"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf00bb3b" class="outline-3">
|
||||
<h3 id="orgf00bb3b"><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-orgc2c0e24" class="outline-3">
|
||||
<h3 id="orgc2c0e24"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7ce4ddb" class="outline-3">
|
||||
<h3 id="org7ce4ddb"><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-orgebe99e1" class="outline-4">
|
||||
<h4 id="orgebe99e1"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org96e0a81" class="outline-4">
|
||||
<h4 id="org96e0a81"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2bf0992" class="outline-4">
|
||||
<h4 id="org2bf0992"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org61c690d" class="outline-4">
|
||||
<h4 id="org61c690d"><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-org92e89c4" class="outline-4">
|
||||
<h4 id="org92e89c4"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org2821643" class="outline-4">
|
||||
<h4 id="org2821643"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e86c86" class="outline-4">
|
||||
<h4 id="org0e86c86"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org7e0f3d1" class="outline-4">
|
||||
<h4 id="org7e0f3d1"><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-org104e510" class="outline-3">
|
||||
<h3 id="org104e510"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org90837c6" class="outline-3">
|
||||
<h3 id="org90837c6"><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-org2606d0a" class="outline-3">
|
||||
<h3 id="org2606d0a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org671ab98" class="outline-3">
|
||||
<h3 id="org671ab98"><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-org982a2e1" class="outline-2">
|
||||
<h2 id="org982a2e1"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9d0de87" class="outline-2">
|
||||
<h2 id="org9d0de87"><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-orgb738e9b" class="outline-3">
|
||||
<h3 id="orgb738e9b"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org5df808e" class="outline-3">
|
||||
<h3 id="org5df808e"><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-orgbfb1514" class="outline-4">
|
||||
<h4 id="orgbfb1514"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org345b4ba" class="outline-4">
|
||||
<h4 id="org345b4ba"><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-orgf9189c8" class="outline-4">
|
||||
<h4 id="orgf9189c8"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9094fc2" class="outline-4">
|
||||
<h4 id="org9094fc2"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org6648595" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfb6dbff" 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-org242bc5f" class="outline-4">
|
||||
<h4 id="org242bc5f"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgc28857c" class="outline-4">
|
||||
<h4 id="orgc28857c"><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-org3702f7c" class="outline-3">
|
||||
<h3 id="org3702f7c"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-orgd7751cd" class="outline-3">
|
||||
<h3 id="orgd7751cd"><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-org7cccdfc" class="outline-4">
|
||||
<h4 id="org7cccdfc"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org91efb94" class="outline-4">
|
||||
<h4 id="org91efb94"><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-org5b5c070" class="outline-4">
|
||||
<h4 id="org5b5c070"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcc2ecfe" class="outline-4">
|
||||
<h4 id="orgcc2ecfe"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org0265678" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d8b3c6" 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-org6de332f" class="outline-4">
|
||||
<h4 id="org6de332f"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3ad8b40" class="outline-4">
|
||||
<h4 id="org3ad8b40"><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-orgbfbe5e0" class="outline-3">
|
||||
<h3 id="orgbfbe5e0"><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-org1e0a5c5" class="outline-3">
|
||||
<h3 id="org1e0a5c5"><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-org849a59a" class="outline-4">
|
||||
<h4 id="org849a59a"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7dd71ee" class="outline-4">
|
||||
<h4 id="org7dd71ee"><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-orgf701da6" class="outline-4">
|
||||
<h4 id="orgf701da6"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org7e3cc3f" class="outline-4">
|
||||
<h4 id="org7e3cc3f"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org2be7ba6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org98e2e30" 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-orgb22e63f" class="outline-4">
|
||||
<h4 id="orgb22e63f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org53708c4" class="outline-4">
|
||||
<h4 id="org53708c4"><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-org239e988" class="outline-3">
|
||||
<h3 id="org239e988"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org079ade3" class="outline-3">
|
||||
<h3 id="org079ade3"><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-org8a57b0c" class="outline-4">
|
||||
<h4 id="org8a57b0c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orge99c081" class="outline-4">
|
||||
<h4 id="orge99c081"><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-org8c3664e" class="outline-4">
|
||||
<h4 id="org8c3664e"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org16c82cf" class="outline-4">
|
||||
<h4 id="org16c82cf"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1e1d4f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgcc9b5c4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1604,8 +1604,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org80248a0" class="outline-4">
|
||||
<h4 id="org80248a0"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgca25079" class="outline-4">
|
||||
<h4 id="orgca25079"><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-orga9c0183" class="outline-3">
|
||||
<h3 id="orga9c0183"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org1dd6e5d" class="outline-3">
|
||||
<h3 id="org1dd6e5d"><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-org0df0141" class="outline-4">
|
||||
<h4 id="org0df0141"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org6e5b1a9" class="outline-4">
|
||||
<h4 id="org6e5b1a9"><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-org294a9cd" class="outline-4">
|
||||
<h4 id="org294a9cd"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgb43667f" class="outline-4">
|
||||
<h4 id="orgb43667f"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org62d88f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org224de14" 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-orgbc8edb0" class="outline-4">
|
||||
<h4 id="orgbc8edb0"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgc3a13ba" class="outline-4">
|
||||
<h4 id="orgc3a13ba"><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-orge51d568" class="outline-3">
|
||||
<h3 id="orge51d568"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org59e2d51" class="outline-3">
|
||||
<h3 id="org59e2d51"><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-orgc0a0c77" class="outline-4">
|
||||
<h4 id="orgc0a0c77"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orge9d9212" class="outline-4">
|
||||
<h4 id="orge9d9212"><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-org3434492" class="outline-4">
|
||||
<h4 id="org3434492"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org9ec0bd6" class="outline-4">
|
||||
<h4 id="org9ec0bd6"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgb90dfaa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge530243" 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-org22bce37" class="outline-4">
|
||||
<h4 id="org22bce37"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org0884cbe" class="outline-4">
|
||||
<h4 id="org0884cbe"><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-orga1efaca" class="outline-3">
|
||||
<h3 id="orga1efaca"><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-orgac7cf47" class="outline-3">
|
||||
<h3 id="orgac7cf47"><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-org502e108" class="outline-4">
|
||||
<h4 id="org502e108"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org10e53d0" class="outline-4">
|
||||
<h4 id="org10e53d0"><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-org8d5fde5" class="outline-4">
|
||||
<h4 id="org8d5fde5"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc1b40c8" class="outline-4">
|
||||
<h4 id="orgc1b40c8"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org6d71389" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40a4fd2" 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-org67255a9" class="outline-4">
|
||||
<h4 id="org67255a9"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgeb42f1e" class="outline-4">
|
||||
<h4 id="orgeb42f1e"><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-org6d76c2b" class="outline-3">
|
||||
<h3 id="org6d76c2b"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-orgc626f6f" class="outline-3">
|
||||
<h3 id="orgc626f6f"><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-org2067216" class="outline-4">
|
||||
<h4 id="org2067216"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org23be09e" class="outline-4">
|
||||
<h4 id="org23be09e"><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-orgea3563e" class="outline-4">
|
||||
<h4 id="orgea3563e"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org4d6b7df" class="outline-4">
|
||||
<h4 id="org4d6b7df"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org7b4f3dd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org40927d0" 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-org1cfae4e" class="outline-4">
|
||||
<h4 id="org1cfae4e"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org9822b61" class="outline-4">
|
||||
<h4 id="org9822b61"><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: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#orgfdd9864">1. Decoding errors</a></li>
|
||||
<li><a href="#org2f34199">2. Data structure in context</a></li>
|
||||
<li><a href="#org61a5eb2">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org6a3ec2d">4. Get the error</a></li>
|
||||
<li><a href="#org113b6d0">5. Failing</a></li>
|
||||
<li><a href="#org7c24b58">1. Decoding errors</a></li>
|
||||
<li><a href="#orgeb52101">2. Data structure in context</a></li>
|
||||
<li><a href="#org5cba1eb">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org5435435">4. Get the error</a></li>
|
||||
<li><a href="#org9d1235a">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfdd9864" class="outline-2">
|
||||
<h2 id="orgfdd9864"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org7c24b58" class="outline-2">
|
||||
<h2 id="org7c24b58"><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-org2f34199" class="outline-2">
|
||||
<h2 id="org2f34199"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgeb52101" class="outline-2">
|
||||
<h2 id="orgeb52101"><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-org61a5eb2" class="outline-2">
|
||||
<h2 id="org61a5eb2"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org5cba1eb" class="outline-2">
|
||||
<h2 id="org5cba1eb"><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-org6a3ec2d" class="outline-2">
|
||||
<h2 id="org6a3ec2d"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org5435435" class="outline-2">
|
||||
<h2 id="org5435435"><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-org113b6d0" class="outline-2">
|
||||
<h2 id="org113b6d0"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org9d1235a" class="outline-2">
|
||||
<h2 id="org9d1235a"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#org0621844">1. Context</a>
|
||||
<li><a href="#orgdea4784">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8df606f">1.1. Data structure</a></li>
|
||||
<li><a href="#org521a0b8">1.2. Access functions</a></li>
|
||||
<li><a href="#orgdfa22d8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4880af3">1.4. Test</a></li>
|
||||
<li><a href="#org205ffde">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd010942">1.2. Access functions</a></li>
|
||||
<li><a href="#org2c1b454">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7263c71">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2b6f95f">2. Computation</a>
|
||||
<li><a href="#org0a540f5">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org96ea77f">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#orgb9ef2a1">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org56b6552">2.1.1. Get</a></li>
|
||||
<li><a href="#orge6e0e61">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgfca26e4">2.1.3. Test</a></li>
|
||||
<li><a href="#org1e911e7">2.1.1. Get</a></li>
|
||||
<li><a href="#org8d5b5b0">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgad0bb9f">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd083851">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org6df1b22">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org829a102">2.2.1. Get</a></li>
|
||||
<li><a href="#org9345b1c">2.2.2. Compute</a></li>
|
||||
<li><a href="#org1d9ca01">2.2.3. Test</a></li>
|
||||
<li><a href="#org3c6c177">2.2.1. Get</a></li>
|
||||
<li><a href="#org65aea6c">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgfed0941">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org652b85f">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org04671fd">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org71470db">2.3.1. Get</a></li>
|
||||
<li><a href="#orga475827">2.3.2. Compute</a></li>
|
||||
<li><a href="#org6d4ae72">2.3.3. Test</a></li>
|
||||
<li><a href="#orgf497603">2.3.1. Get</a></li>
|
||||
<li><a href="#orge65e353">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgc77e15d">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4effa01">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org31dab3e">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org91c894c">2.4.1. Get</a></li>
|
||||
<li><a href="#org46328b2">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgbba6225">2.4.3. Test</a></li>
|
||||
<li><a href="#orgaff8103">2.4.1. Get</a></li>
|
||||
<li><a href="#org4d76c97">2.4.2. Compute</a></li>
|
||||
<li><a href="#org3188fac">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org10e5c70">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org7ce616c">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2e0a05d">2.5.1. Get</a></li>
|
||||
<li><a href="#org21b2a78">2.5.2. Compute</a></li>
|
||||
<li><a href="#org4e970aa">2.5.3. Test</a></li>
|
||||
<li><a href="#orgd15f54e">2.5.1. Get</a></li>
|
||||
<li><a href="#orgf066bd9">2.5.2. Compute</a></li>
|
||||
<li><a href="#org1d0fd89">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga79da7a">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org0666c12">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org0e7c8c9">2.6.1. Get</a></li>
|
||||
<li><a href="#org873de4c">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgd18859f">2.6.3. Test</a></li>
|
||||
<li><a href="#orgdef2361">2.6.1. Get</a></li>
|
||||
<li><a href="#org3b34420">2.6.2. Compute</a></li>
|
||||
<li><a href="#org1d72331">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0f4e430">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org1c68f17">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org58866fa">2.7.1. Get</a></li>
|
||||
<li><a href="#org8d08655">2.7.2. Compute</a></li>
|
||||
<li><a href="#org63ef097">2.7.3. Test</a></li>
|
||||
<li><a href="#org526df4b">2.7.1. Get</a></li>
|
||||
<li><a href="#org8963a2f">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgff40b9f">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb84f005">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#org060c246">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org0cae51e">2.8.1. Get</a></li>
|
||||
<li><a href="#org9e1e6c7">2.8.2. Compute</a></li>
|
||||
<li><a href="#org1248ff4">2.8.3. Test</a></li>
|
||||
<li><a href="#org13cd7e2">2.8.1. Get</a></li>
|
||||
<li><a href="#org3381577">2.8.2. Compute</a></li>
|
||||
<li><a href="#orge72c686">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fcefe6">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org76fbe7d">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3d0cd9">2.9.1. Get</a></li>
|
||||
<li><a href="#orgfce3e54">2.9.2. Compute</a></li>
|
||||
<li><a href="#orgd542593">2.9.3. Test</a></li>
|
||||
<li><a href="#org77fcda1">2.9.1. Get</a></li>
|
||||
<li><a href="#org614d492">2.9.2. Compute</a></li>
|
||||
<li><a href="#org9b15774">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd407ee5">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org2683268">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2dabb78">2.10.1. Get</a></li>
|
||||
<li><a href="#org9d1c631">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org8cf7328">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org9b09642">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orga7ebdc1">2.10.5. Test</a></li>
|
||||
<li><a href="#orgfd9c618">2.10.1. Get</a></li>
|
||||
<li><a href="#org826e6f2">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orge4dc7ca">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org91f12b7">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org8a9dce9">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org05cc4d3">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orge8c5bc1">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org71c44ab">2.11.1. Get</a></li>
|
||||
<li><a href="#org92713fc">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgf784c38">2.11.3. Test</a></li>
|
||||
<li><a href="#org79466b0">2.11.1. Get</a></li>
|
||||
<li><a href="#orgf5df2c6">2.11.2. Compute</a></li>
|
||||
<li><a href="#org948d59e">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org52bf7dc">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgf3231de">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org8a2b4cb">2.12.1. Get</a></li>
|
||||
<li><a href="#org29e2c55">2.12.2. Compute</a></li>
|
||||
<li><a href="#org577ef8b">2.12.3. Test</a></li>
|
||||
<li><a href="#org50b6cd2">2.12.1. Get</a></li>
|
||||
<li><a href="#org574bcad">2.12.2. Compute</a></li>
|
||||
<li><a href="#org06d6bb5">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-org0621844" class="outline-2">
|
||||
<h2 id="org0621844"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgdea4784" class="outline-2">
|
||||
<h2 id="orgdea4784"><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="orge23a4aa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org579d078" 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="orgfb7de33"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org10b19c8"><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-org8df606f" class="outline-3">
|
||||
<h3 id="org8df606f"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org205ffde" class="outline-3">
|
||||
<h3 id="org205ffde"><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-org521a0b8" class="outline-3">
|
||||
<h3 id="org521a0b8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd010942" class="outline-3">
|
||||
<h3 id="orgd010942"><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-orgdfa22d8" class="outline-3">
|
||||
<h3 id="orgdfa22d8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org2c1b454" class="outline-3">
|
||||
<h3 id="org2c1b454"><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-org4880af3" class="outline-3">
|
||||
<h3 id="org4880af3"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org7263c71" class="outline-3">
|
||||
<h3 id="org7263c71"><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-org2b6f95f" class="outline-2">
|
||||
<h2 id="org2b6f95f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0a540f5" class="outline-2">
|
||||
<h2 id="org0a540f5"><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-org96ea77f" class="outline-3">
|
||||
<h3 id="org96ea77f"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgb9ef2a1" class="outline-3">
|
||||
<h3 id="orgb9ef2a1"><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-org56b6552" class="outline-4">
|
||||
<h4 id="org56b6552"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org1e911e7" class="outline-4">
|
||||
<h4 id="org1e911e7"><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-orge6e0e61" class="outline-4">
|
||||
<h4 id="orge6e0e61"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org8d5b5b0" class="outline-4">
|
||||
<h4 id="org8d5b5b0"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org092c27b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgdffbc06" 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-orgfca26e4" class="outline-4">
|
||||
<h4 id="orgfca26e4"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgad0bb9f" class="outline-4">
|
||||
<h4 id="orgad0bb9f"><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-orgd083851" class="outline-3">
|
||||
<h3 id="orgd083851"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org6df1b22" class="outline-3">
|
||||
<h3 id="org6df1b22"><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-org829a102" class="outline-4">
|
||||
<h4 id="org829a102"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org3c6c177" class="outline-4">
|
||||
<h4 id="org3c6c177"><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-org9345b1c" class="outline-4">
|
||||
<h4 id="org9345b1c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org65aea6c" class="outline-4">
|
||||
<h4 id="org65aea6c"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgf0e1b0e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org50d7ae9" 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-org1d9ca01" class="outline-4">
|
||||
<h4 id="org1d9ca01"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orgfed0941" class="outline-4">
|
||||
<h4 id="orgfed0941"><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-org652b85f" class="outline-3">
|
||||
<h3 id="org652b85f"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org04671fd" class="outline-3">
|
||||
<h3 id="org04671fd"><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-org71470db" class="outline-4">
|
||||
<h4 id="org71470db"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf497603" class="outline-4">
|
||||
<h4 id="orgf497603"><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-orga475827" class="outline-4">
|
||||
<h4 id="orga475827"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge65e353" class="outline-4">
|
||||
<h4 id="orge65e353"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org19617c3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf7f793f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org6d4ae72" class="outline-4">
|
||||
<h4 id="org6d4ae72"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgc77e15d" class="outline-4">
|
||||
<h4 id="orgc77e15d"><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-org4effa01" class="outline-3">
|
||||
<h3 id="org4effa01"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org31dab3e" class="outline-3">
|
||||
<h3 id="org31dab3e"><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-org91c894c" class="outline-4">
|
||||
<h4 id="org91c894c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgaff8103" class="outline-4">
|
||||
<h4 id="orgaff8103"><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-org46328b2" class="outline-4">
|
||||
<h4 id="org46328b2"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org4d76c97" class="outline-4">
|
||||
<h4 id="org4d76c97"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="orgebc1ac6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0808364" 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-orgbba6225" class="outline-4">
|
||||
<h4 id="orgbba6225"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org3188fac" class="outline-4">
|
||||
<h4 id="org3188fac"><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-org10e5c70" class="outline-3">
|
||||
<h3 id="org10e5c70"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org7ce616c" class="outline-3">
|
||||
<h3 id="org7ce616c"><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-org2e0a05d" class="outline-4">
|
||||
<h4 id="org2e0a05d"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orgd15f54e" class="outline-4">
|
||||
<h4 id="orgd15f54e"><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-org21b2a78" class="outline-4">
|
||||
<h4 id="org21b2a78"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf066bd9" class="outline-4">
|
||||
<h4 id="orgf066bd9"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org4c7cb84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgca2a53c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org4e970aa" class="outline-4">
|
||||
<h4 id="org4e970aa"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org1d0fd89" class="outline-4">
|
||||
<h4 id="org1d0fd89"><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-orga79da7a" class="outline-3">
|
||||
<h3 id="orga79da7a"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org0666c12" class="outline-3">
|
||||
<h3 id="org0666c12"><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-org0e7c8c9" class="outline-4">
|
||||
<h4 id="org0e7c8c9"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgdef2361" class="outline-4">
|
||||
<h4 id="orgdef2361"><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-org873de4c" class="outline-4">
|
||||
<h4 id="org873de4c"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org3b34420" class="outline-4">
|
||||
<h4 id="org3b34420"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orge1a011c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga0b35ae" 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-orgd18859f" class="outline-4">
|
||||
<h4 id="orgd18859f"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org1d72331" class="outline-4">
|
||||
<h4 id="org1d72331"><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-org0f4e430" class="outline-3">
|
||||
<h3 id="org0f4e430"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org1c68f17" class="outline-3">
|
||||
<h3 id="org1c68f17"><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-org58866fa" class="outline-4">
|
||||
<h4 id="org58866fa"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org526df4b" class="outline-4">
|
||||
<h4 id="org526df4b"><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-org8d08655" class="outline-4">
|
||||
<h4 id="org8d08655"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org8963a2f" class="outline-4">
|
||||
<h4 id="org8963a2f"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org6602db1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org05551d6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org63ef097" class="outline-4">
|
||||
<h4 id="org63ef097"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgff40b9f" class="outline-4">
|
||||
<h4 id="orgff40b9f"><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-orgb84f005" class="outline-3">
|
||||
<h3 id="orgb84f005"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-org060c246" class="outline-3">
|
||||
<h3 id="org060c246"><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-org0cae51e" class="outline-4">
|
||||
<h4 id="org0cae51e"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org13cd7e2" class="outline-4">
|
||||
<h4 id="org13cd7e2"><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-org9e1e6c7" class="outline-4">
|
||||
<h4 id="org9e1e6c7"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org3381577" class="outline-4">
|
||||
<h4 id="org3381577"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orge740596" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org317f157" 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-org1248ff4" class="outline-4">
|
||||
<h4 id="org1248ff4"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orge72c686" class="outline-4">
|
||||
<h4 id="orge72c686"><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-org6fcefe6" class="outline-3">
|
||||
<h3 id="org6fcefe6"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org76fbe7d" class="outline-3">
|
||||
<h3 id="org76fbe7d"><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-orgb3d0cd9" class="outline-4">
|
||||
<h4 id="orgb3d0cd9"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org77fcda1" class="outline-4">
|
||||
<h4 id="org77fcda1"><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-orgfce3e54" class="outline-4">
|
||||
<h4 id="orgfce3e54"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org614d492" class="outline-4">
|
||||
<h4 id="org614d492"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org8ed7da6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1aceb4f" 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-orgd542593" class="outline-4">
|
||||
<h4 id="orgd542593"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-org9b15774" class="outline-4">
|
||||
<h4 id="org9b15774"><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-orgd407ee5" class="outline-3">
|
||||
<h3 id="orgd407ee5"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org2683268" class="outline-3">
|
||||
<h3 id="org2683268"><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-org2dabb78" class="outline-4">
|
||||
<h4 id="org2dabb78"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgfd9c618" class="outline-4">
|
||||
<h4 id="orgfd9c618"><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-org9d1c631" class="outline-4">
|
||||
<h4 id="org9d1c631"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org826e6f2" class="outline-4">
|
||||
<h4 id="org826e6f2"><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="org002cbf3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3fbb99b" 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-org8cf7328" class="outline-4">
|
||||
<h4 id="org8cf7328"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orge4dc7ca" class="outline-4">
|
||||
<h4 id="orge4dc7ca"><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="orgf29fe57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5b79758" 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-org9b09642" class="outline-4">
|
||||
<h4 id="org9b09642"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org91f12b7" class="outline-4">
|
||||
<h4 id="org91f12b7"><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="orgfb3c916" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org14f5afe" 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-orga7ebdc1" class="outline-4">
|
||||
<h4 id="orga7ebdc1"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org8a9dce9" class="outline-4">
|
||||
<h4 id="org8a9dce9"><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-org05cc4d3" class="outline-3">
|
||||
<h3 id="org05cc4d3"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orge8c5bc1" class="outline-3">
|
||||
<h3 id="orge8c5bc1"><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-org71c44ab" class="outline-4">
|
||||
<h4 id="org71c44ab"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org79466b0" class="outline-4">
|
||||
<h4 id="org79466b0"><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-org92713fc" class="outline-4">
|
||||
<h4 id="org92713fc"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf5df2c6" class="outline-4">
|
||||
<h4 id="orgf5df2c6"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="org8f7fb39" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org11f2957" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf784c38" class="outline-4">
|
||||
<h4 id="orgf784c38"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-org948d59e" class="outline-4">
|
||||
<h4 id="org948d59e"><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-org52bf7dc" class="outline-3">
|
||||
<h3 id="org52bf7dc"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgf3231de" class="outline-3">
|
||||
<h3 id="orgf3231de"><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-org8a2b4cb" class="outline-4">
|
||||
<h4 id="org8a2b4cb"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org50b6cd2" class="outline-4">
|
||||
<h4 id="org50b6cd2"><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-org29e2c55" class="outline-4">
|
||||
<h4 id="org29e2c55"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org574bcad" class="outline-4">
|
||||
<h4 id="org574bcad"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org6a9d977" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgab2fad4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org577ef8b" class="outline-4">
|
||||
<h4 id="org577ef8b"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org06d6bb5" class="outline-4">
|
||||
<h4 id="org06d6bb5"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4138,7 +4138,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:53 -->
|
||||
<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="#org84aed0c">1. Context</a>
|
||||
<li><a href="#org82e068b">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga537ad1">1.1. Data structure</a></li>
|
||||
<li><a href="#org83e5c15">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org488df5d">2. Computation</a>
|
||||
<li><a href="#org57be5bf">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org15c5e78">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgdc953cb">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgc9003e5">2.1.1. Get</a></li>
|
||||
<li><a href="#orgec7787e">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3eb5ea8">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#org14aecb3">2.1.4. Test</a></li>
|
||||
<li><a href="#orge8988ee">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb7aebe2">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd14b55a">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgfb5450d">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org935566a">2.2. Potential energy</a>
|
||||
<li><a href="#orgac6f20e">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org6fbc479">2.2.1. Get</a></li>
|
||||
<li><a href="#org4a2e481">2.2.2. Provide</a></li>
|
||||
<li><a href="#org548a08d">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8eecc0f">2.2.4. Test</a></li>
|
||||
<li><a href="#orgc2854a6">2.2.1. Get</a></li>
|
||||
<li><a href="#org96a3806">2.2.2. Provide</a></li>
|
||||
<li><a href="#org49906a6">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1166ca0">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc3816b1">2.3. Local energy</a>
|
||||
<li><a href="#org461e769">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#orga2993b7">2.3.1. Get</a></li>
|
||||
<li><a href="#org38bb24c">2.3.2. Provide</a></li>
|
||||
<li><a href="#orge04c9b6">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org19a1a85">2.3.4. Test</a></li>
|
||||
<li><a href="#org1387767">2.3.1. Get</a></li>
|
||||
<li><a href="#orgd793f96">2.3.2. Provide</a></li>
|
||||
<li><a href="#orgcdcee6d">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orge6401b7">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org561157e">2.4. Drift vector</a>
|
||||
<li><a href="#org69161a8">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org7aca07c">2.4.1. Get</a></li>
|
||||
<li><a href="#org20e0b04">2.4.2. Provide</a></li>
|
||||
<li><a href="#org537b73c">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org1c0c23b">2.4.4. Test</a></li>
|
||||
<li><a href="#org9a23f47">2.4.1. Get</a></li>
|
||||
<li><a href="#org568c659">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge9c69b4">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org1078a81">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-org84aed0c" class="outline-2">
|
||||
<h2 id="org84aed0c"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org82e068b" class="outline-2">
|
||||
<h2 id="org82e068b"><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-orga537ad1" class="outline-3">
|
||||
<h3 id="orga537ad1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org83e5c15" class="outline-3">
|
||||
<h3 id="org83e5c15"><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-org488df5d" class="outline-2">
|
||||
<h2 id="org488df5d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org57be5bf" class="outline-2">
|
||||
<h2 id="org57be5bf"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org15c5e78" class="outline-3">
|
||||
<h3 id="org15c5e78"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgdc953cb" class="outline-3">
|
||||
<h3 id="orgdc953cb"><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-orgc9003e5" class="outline-4">
|
||||
<h4 id="orgc9003e5"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge8988ee" class="outline-4">
|
||||
<h4 id="orge8988ee"><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-orgec7787e" class="outline-4">
|
||||
<h4 id="orgec7787e"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb7aebe2" class="outline-4">
|
||||
<h4 id="orgb7aebe2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3eb5ea8" class="outline-4">
|
||||
<h4 id="org3eb5ea8"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-orgd14b55a" class="outline-4">
|
||||
<h4 id="orgd14b55a"><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="org8551352" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbe583e0" 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-org14aecb3" class="outline-4">
|
||||
<h4 id="org14aecb3"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgfb5450d" class="outline-4">
|
||||
<h4 id="orgfb5450d"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org935566a" class="outline-3">
|
||||
<h3 id="org935566a"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-orgac6f20e" class="outline-3">
|
||||
<h3 id="orgac6f20e"><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-org6fbc479" class="outline-4">
|
||||
<h4 id="org6fbc479"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgc2854a6" class="outline-4">
|
||||
<h4 id="orgc2854a6"><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-org4a2e481" class="outline-4">
|
||||
<h4 id="org4a2e481"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org96a3806" class="outline-4">
|
||||
<h4 id="org96a3806"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org548a08d" class="outline-4">
|
||||
<h4 id="org548a08d"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-org49906a6" class="outline-4">
|
||||
<h4 id="org49906a6"><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="org842c0a4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org249de3a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -963,12 +963,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8eecc0f" class="outline-4">
|
||||
<h4 id="org8eecc0f"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org1166ca0" class="outline-4">
|
||||
<h4 id="org1166ca0"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgc3816b1" class="outline-3">
|
||||
<h3 id="orgc3816b1"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org461e769" class="outline-3">
|
||||
<h3 id="org461e769"><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-orga2993b7" class="outline-4">
|
||||
<h4 id="orga2993b7"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org1387767" class="outline-4">
|
||||
<h4 id="org1387767"><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-org38bb24c" class="outline-4">
|
||||
<h4 id="org38bb24c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgd793f96" class="outline-4">
|
||||
<h4 id="orgd793f96"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge04c9b6" class="outline-4">
|
||||
<h4 id="orge04c9b6"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-orgcdcee6d" class="outline-4">
|
||||
<h4 id="orgcdcee6d"><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="org33e3004" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1f1448a" 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-org19a1a85" class="outline-4">
|
||||
<h4 id="org19a1a85"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-orge6401b7" class="outline-4">
|
||||
<h4 id="orge6401b7"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org561157e" class="outline-3">
|
||||
<h3 id="org561157e"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org69161a8" class="outline-3">
|
||||
<h3 id="org69161a8"><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-org7aca07c" class="outline-4">
|
||||
<h4 id="org7aca07c"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org9a23f47" class="outline-4">
|
||||
<h4 id="org9a23f47"><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-org20e0b04" class="outline-4">
|
||||
<h4 id="org20e0b04"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-org568c659" class="outline-4">
|
||||
<h4 id="org568c659"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org537b73c" class="outline-4">
|
||||
<h4 id="org537b73c"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orge9c69b4" class="outline-4">
|
||||
<h4 id="orge9c69b4"><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="orgddf1a4a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge0e451a" 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-org1c0c23b" class="outline-4">
|
||||
<h4 id="org1c0c23b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-org1078a81" class="outline-4">
|
||||
<h4 id="org1078a81"><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: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:53 -->
|
||||
<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="#org9b2cd33">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orgba37217">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgeaa4892">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org62e92d5">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org052326e">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgb9fd6cc">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9b2cd33" class="outline-2">
|
||||
<h2 id="org9b2cd33"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org62e92d5" class="outline-2">
|
||||
<h2 id="org62e92d5"><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-orgba37217" class="outline-2">
|
||||
<h2 id="orgba37217"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org052326e" class="outline-2">
|
||||
<h2 id="org052326e"><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-orgeaa4892" class="outline-2">
|
||||
<h2 id="orgeaa4892"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgb9fd6cc" class="outline-2">
|
||||
<h2 id="orgb9fd6cc"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#org4597211">1. Context</a>
|
||||
<li><a href="#org0389f10">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1fcdce">1.1. Data structure</a></li>
|
||||
<li><a href="#orgb427afe">1.2. Access functions</a></li>
|
||||
<li><a href="#org392fe79">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgb6fd563">1.1. Data structure</a></li>
|
||||
<li><a href="#org1eb3476">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd404b95">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4544007">2. Computation</a>
|
||||
<li><a href="#org6b0fedb">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgaa50951">2.1. Computation of MOs</a>
|
||||
<li><a href="#orgcd8781b">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4c255c">2.1.1. Get</a></li>
|
||||
<li><a href="#org96c3e37">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgcbbc62a">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgeea757a">2.1.4. Test</a></li>
|
||||
<li><a href="#orge394fad">2.1.1. Get</a></li>
|
||||
<li><a href="#orgbc92d3d">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgb60b950">2.1.3. Compute</a></li>
|
||||
<li><a href="#org45def71">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-org4597211" class="outline-2">
|
||||
<h2 id="org4597211"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0389f10" class="outline-2">
|
||||
<h2 id="org0389f10"><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-orgd1fcdce" class="outline-3">
|
||||
<h3 id="orgd1fcdce"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgb6fd563" class="outline-3">
|
||||
<h3 id="orgb6fd563"><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-orgb427afe" class="outline-3">
|
||||
<h3 id="orgb427afe"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1eb3476" class="outline-3">
|
||||
<h3 id="org1eb3476"><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-org392fe79" class="outline-3">
|
||||
<h3 id="org392fe79"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd404b95" class="outline-3">
|
||||
<h3 id="orgd404b95"><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-org4544007" class="outline-2">
|
||||
<h2 id="org4544007"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org6b0fedb" class="outline-2">
|
||||
<h2 id="org6b0fedb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaa50951" class="outline-3">
|
||||
<h3 id="orgaa50951"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-orgcd8781b" class="outline-3">
|
||||
<h3 id="orgcd8781b"><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-orgc4c255c" class="outline-4">
|
||||
<h4 id="orgc4c255c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orge394fad" class="outline-4">
|
||||
<h4 id="orge394fad"><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-org96c3e37" class="outline-4">
|
||||
<h4 id="org96c3e37"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbc92d3d" class="outline-4">
|
||||
<h4 id="orgbc92d3d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbbc62a" class="outline-4">
|
||||
<h4 id="orgcbbc62a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgb60b950" class="outline-4">
|
||||
<h4 id="orgb60b950"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org46a67ce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge171c35" 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-orgeea757a" class="outline-4">
|
||||
<h4 id="orgeea757a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org45def71" class="outline-4">
|
||||
<h4 id="org45def71"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#orgdc2842e">1. Context</a>
|
||||
<li><a href="#org262c7ed">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org8803d03">1.1. Data structure</a></li>
|
||||
<li><a href="#org02fcc98">1.2. Access functions</a></li>
|
||||
<li><a href="#orgac898d9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org4b381cc">1.4. Test</a></li>
|
||||
<li><a href="#org306edfa">1.1. Data structure</a></li>
|
||||
<li><a href="#org4d71f5b">1.2. Access functions</a></li>
|
||||
<li><a href="#org58c82b3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org3d69d54">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org95b1880">2. Computation</a>
|
||||
<li><a href="#org4616f92">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org0af539e">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org355825a">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org8ef2231">2.1.1. Get</a></li>
|
||||
<li><a href="#org67f9afc">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0dd0423">2.1.3. Test</a></li>
|
||||
<li><a href="#org0791c52">2.1.1. Get</a></li>
|
||||
<li><a href="#org6722180">2.1.2. Compute</a></li>
|
||||
<li><a href="#org25ddb29">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86621df">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orga27d2be">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4486ee1">2.2.1. Get</a></li>
|
||||
<li><a href="#org709783b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3401c45">2.2.3. Test</a></li>
|
||||
<li><a href="#orga2d6e9f">2.2.1. Get</a></li>
|
||||
<li><a href="#org891303e">2.2.2. Compute</a></li>
|
||||
<li><a href="#org463cad7">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf271aab">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#org4e6ccf1">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgdbbbe72">2.3.1. Get</a></li>
|
||||
<li><a href="#orgcf9f65e">2.3.2. Compute</a></li>
|
||||
<li><a href="#org9e823bb">2.3.3. Test</a></li>
|
||||
<li><a href="#orgf291047">2.3.1. Get</a></li>
|
||||
<li><a href="#org56d16d5">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga88bdac">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-orgdc2842e" class="outline-2">
|
||||
<h2 id="orgdc2842e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org262c7ed" class="outline-2">
|
||||
<h2 id="org262c7ed"><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-org8803d03" class="outline-3">
|
||||
<h3 id="org8803d03"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org306edfa" class="outline-3">
|
||||
<h3 id="org306edfa"><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-org02fcc98" class="outline-3">
|
||||
<h3 id="org02fcc98"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org4d71f5b" class="outline-3">
|
||||
<h3 id="org4d71f5b"><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-orgac898d9" class="outline-3">
|
||||
<h3 id="orgac898d9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org58c82b3" class="outline-3">
|
||||
<h3 id="org58c82b3"><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-org4b381cc" class="outline-3">
|
||||
<h3 id="org4b381cc"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org3d69d54" class="outline-3">
|
||||
<h3 id="org3d69d54"><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-org95b1880" class="outline-2">
|
||||
<h2 id="org95b1880"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4616f92" class="outline-2">
|
||||
<h2 id="org4616f92"><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-org0af539e" class="outline-3">
|
||||
<h3 id="org0af539e"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org355825a" class="outline-3">
|
||||
<h3 id="org355825a"><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-org8ef2231" class="outline-4">
|
||||
<h4 id="org8ef2231"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org0791c52" class="outline-4">
|
||||
<h4 id="org0791c52"><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-org67f9afc" class="outline-4">
|
||||
<h4 id="org67f9afc"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org6722180" class="outline-4">
|
||||
<h4 id="org6722180"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org0629ca5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org148dde4" 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-org0dd0423" class="outline-4">
|
||||
<h4 id="org0dd0423"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org25ddb29" class="outline-4">
|
||||
<h4 id="org25ddb29"><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-org86621df" class="outline-3">
|
||||
<h3 id="org86621df"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orga27d2be" class="outline-3">
|
||||
<h3 id="orga27d2be"><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-org4486ee1" class="outline-4">
|
||||
<h4 id="org4486ee1"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orga2d6e9f" class="outline-4">
|
||||
<h4 id="orga2d6e9f"><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-org709783b" class="outline-4">
|
||||
<h4 id="org709783b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org891303e" class="outline-4">
|
||||
<h4 id="org891303e"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orga08efa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d264cb" 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-org3401c45" class="outline-4">
|
||||
<h4 id="org3401c45"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org463cad7" class="outline-4">
|
||||
<h4 id="org463cad7"><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-orgf271aab" class="outline-3">
|
||||
<h3 id="orgf271aab"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-org4e6ccf1" class="outline-3">
|
||||
<h3 id="org4e6ccf1"><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-orgdbbbe72" class="outline-4">
|
||||
<h4 id="orgdbbbe72"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgf291047" class="outline-4">
|
||||
<h4 id="orgf291047"><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-orgcf9f65e" class="outline-4">
|
||||
<h4 id="orgcf9f65e"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org56d16d5" class="outline-4">
|
||||
<h4 id="org56d16d5"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9ab3382" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeef178d" 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-org9e823bb" class="outline-4">
|
||||
<h4 id="org9e823bb"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orga88bdac" class="outline-4">
|
||||
<h4 id="orga88bdac"><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: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:53 -->
|
||||
<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="#org7bcba81">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org688362f">2. Precision</a></li>
|
||||
<li><a href="#org0b1262b">3. Range</a></li>
|
||||
<li><a href="#orgceef2c5">4. Helper functions</a></li>
|
||||
<li><a href="#org08b03f7">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org5e96e1a">2. Precision</a></li>
|
||||
<li><a href="#orgdfac661">3. Range</a></li>
|
||||
<li><a href="#org86c00a6">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7bcba81" class="outline-2">
|
||||
<h2 id="org7bcba81"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org08b03f7" class="outline-2">
|
||||
<h2 id="org08b03f7"><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="org5769eee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1d7ddf3" 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-org688362f" class="outline-2">
|
||||
<h2 id="org688362f"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org5e96e1a" class="outline-2">
|
||||
<h2 id="org5e96e1a"><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-org0b1262b" class="outline-2">
|
||||
<h2 id="org0b1262b"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgdfac661" class="outline-2">
|
||||
<h2 id="orgdfac661"><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-orgceef2c5" class="outline-2">
|
||||
<h2 id="orgceef2c5"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org86c00a6" class="outline-2">
|
||||
<h2 id="org86c00a6"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:53</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#orgedbdc46">1. Headers</a></li>
|
||||
<li><a href="#org2c20f3c">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org0337de4">1. Headers</a></li>
|
||||
<li><a href="#org72a35e2">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#orgc28a284">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#orgd026596">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#org3089bd8">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf75cc5e">2.1.2. C header</a></li>
|
||||
<li><a href="#orgdfb2850">2.1.3. C source</a></li>
|
||||
<li><a href="#org7941fd2">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd414451">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga1a4bf9">2.1.2. C header</a></li>
|
||||
<li><a href="#org82eed87">2.1.3. C source</a></li>
|
||||
<li><a href="#org7ecaac4">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4e7901a">3. Woodbury 2x2</a>
|
||||
<li><a href="#orgba85fa0">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#orgc22bd6a">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgff83d16">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2a3d671">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e7363f">3.1.2. C header</a></li>
|
||||
<li><a href="#org8382186">3.1.3. C source</a></li>
|
||||
<li><a href="#org2baa666">3.1.4. Performance</a></li>
|
||||
<li><a href="#orga2a96a2">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdb11b67">3.1.2. C header</a></li>
|
||||
<li><a href="#orgb1f4792">3.1.3. C source</a></li>
|
||||
<li><a href="#org34ff3ed">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd5db0c4">4. Woodbury 3x3</a>
|
||||
<li><a href="#orgb91b0d9">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#org2aaef7e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org1416473">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org69a3eef">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org30478d3">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb5850fb">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb7ae63e">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org082a03f">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org7d7b3f5">4.1.2. C header</a></li>
|
||||
<li><a href="#org58b9ddf">4.1.3. C source</a></li>
|
||||
<li><a href="#org0a76e9a">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3cf202f">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgb8e872e">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org3ebd440">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org8e7e033">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgb7bcfa0">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgcc43f5f">5.1.2. C header</a></li>
|
||||
<li><a href="#orgf22c656">5.1.3. C source</a></li>
|
||||
<li><a href="#org7250b88">5.1.4. Performance…</a></li>
|
||||
<li><a href="#orgb72c77e">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orge324991">5.1.2. C header</a></li>
|
||||
<li><a href="#org2276892">5.1.3. C source</a></li>
|
||||
<li><a href="#org6d5b40a">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9422329">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orgd08c063">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org85a4398">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#org503f951">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8c2730e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd3c6c50">6.1.2. C header</a></li>
|
||||
<li><a href="#org585e9d4">6.1.3. C source</a></li>
|
||||
<li><a href="#orgc6fe5ab">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orgf4e554e">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org4b82032">6.1.2. C header</a></li>
|
||||
<li><a href="#org6251f3b">6.1.3. C source</a></li>
|
||||
<li><a href="#orgf15c976">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf931b55">7. Helper Functions</a>
|
||||
<li><a href="#org7d7ba0d">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4e5331">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#orge2351a3">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org8d3a9d9">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org6f505b7">7.1.2. C header</a></li>
|
||||
<li><a href="#org3b8c2c6">7.1.3. C source</a></li>
|
||||
<li><a href="#orgd67dda9">7.1.4. Performance</a></li>
|
||||
<li><a href="#org48095c0">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd0ccd2d">7.1.2. C header</a></li>
|
||||
<li><a href="#org79689db">7.1.3. C source</a></li>
|
||||
<li><a href="#org70593b6">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdc6d3d7">8. End of files</a></li>
|
||||
<li><a href="#org55d652e">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedbdc46" class="outline-2">
|
||||
<h2 id="orgedbdc46"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org0337de4" class="outline-2">
|
||||
<h2 id="org0337de4"><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-org2c20f3c" class="outline-2">
|
||||
<h2 id="org2c20f3c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-org72a35e2" class="outline-2">
|
||||
<h2 id="org72a35e2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgc28a284" class="outline-3">
|
||||
<h3 id="orgc28a284"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-orgd026596" class="outline-3">
|
||||
<h3 id="orgd026596"><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="orgdeec183" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org415f2dd" 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-org3089bd8" class="outline-4">
|
||||
<h4 id="org3089bd8"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd414451" class="outline-4">
|
||||
<h4 id="orgd414451"><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-orgf75cc5e" class="outline-4">
|
||||
<h4 id="orgf75cc5e"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orga1a4bf9" class="outline-4">
|
||||
<h4 id="orga1a4bf9"><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-orgdfb2850" class="outline-4">
|
||||
<h4 id="orgdfb2850"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org82eed87" class="outline-4">
|
||||
<h4 id="org82eed87"><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-org7941fd2" class="outline-4">
|
||||
<h4 id="org7941fd2"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org7ecaac4" class="outline-4">
|
||||
<h4 id="org7ecaac4"><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-org4e7901a" class="outline-2">
|
||||
<h2 id="org4e7901a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-orgba85fa0" class="outline-2">
|
||||
<h2 id="orgba85fa0"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-orgc22bd6a" class="outline-3">
|
||||
<h3 id="orgc22bd6a"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgff83d16" class="outline-3">
|
||||
<h3 id="orgff83d16"><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="org9cfe8c7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9e372e1" 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-org2a3d671" class="outline-4">
|
||||
<h4 id="org2a3d671"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga2a96a2" class="outline-4">
|
||||
<h4 id="orga2a96a2"><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-org0e7363f" class="outline-4">
|
||||
<h4 id="org0e7363f"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdb11b67" class="outline-4">
|
||||
<h4 id="orgdb11b67"><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-org8382186" class="outline-4">
|
||||
<h4 id="org8382186"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb1f4792" class="outline-4">
|
||||
<h4 id="orgb1f4792"><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-org2baa666" class="outline-4">
|
||||
<h4 id="org2baa666"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org34ff3ed" class="outline-4">
|
||||
<h4 id="org34ff3ed"><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-orgd5db0c4" class="outline-2">
|
||||
<h2 id="orgd5db0c4"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-orgb91b0d9" class="outline-2">
|
||||
<h2 id="orgb91b0d9"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org2aaef7e" class="outline-3">
|
||||
<h3 id="org2aaef7e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org1416473" class="outline-3">
|
||||
<h3 id="org1416473"><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="org87e9ab2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae7c025" 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-org69a3eef" class="outline-4">
|
||||
<h4 id="org69a3eef"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org082a03f" class="outline-4">
|
||||
<h4 id="org082a03f"><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-org30478d3" class="outline-4">
|
||||
<h4 id="org30478d3"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7d7b3f5" class="outline-4">
|
||||
<h4 id="org7d7b3f5"><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-orgb5850fb" class="outline-4">
|
||||
<h4 id="orgb5850fb"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org58b9ddf" class="outline-4">
|
||||
<h4 id="org58b9ddf"><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-orgb7ae63e" class="outline-4">
|
||||
<h4 id="orgb7ae63e"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org0a76e9a" class="outline-4">
|
||||
<h4 id="org0a76e9a"><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-org3cf202f" class="outline-2">
|
||||
<h2 id="org3cf202f"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgb8e872e" class="outline-2">
|
||||
<h2 id="orgb8e872e"><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-org3ebd440" class="outline-3">
|
||||
<h3 id="org3ebd440"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org8e7e033" class="outline-3">
|
||||
<h3 id="org8e7e033"><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="org9c12b34" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc998189" 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-orgb7bcfa0" class="outline-4">
|
||||
<h4 id="orgb7bcfa0"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgb72c77e" class="outline-4">
|
||||
<h4 id="orgb72c77e"><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-orgcc43f5f" class="outline-4">
|
||||
<h4 id="orgcc43f5f"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge324991" class="outline-4">
|
||||
<h4 id="orge324991"><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-orgf22c656" class="outline-4">
|
||||
<h4 id="orgf22c656"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2276892" class="outline-4">
|
||||
<h4 id="org2276892"><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-org7250b88" class="outline-4">
|
||||
<h4 id="org7250b88"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org6d5b40a" class="outline-4">
|
||||
<h4 id="org6d5b40a"><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-org9422329" class="outline-2">
|
||||
<h2 id="org9422329"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orgd08c063" class="outline-2">
|
||||
<h2 id="orgd08c063"><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-org85a4398" class="outline-3">
|
||||
<h3 id="org85a4398"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-org503f951" class="outline-3">
|
||||
<h3 id="org503f951"><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="orgac81d28" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org6be0719" 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-org8c2730e" class="outline-4">
|
||||
<h4 id="org8c2730e"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgf4e554e" class="outline-4">
|
||||
<h4 id="orgf4e554e"><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-orgd3c6c50" class="outline-4">
|
||||
<h4 id="orgd3c6c50"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4b82032" class="outline-4">
|
||||
<h4 id="org4b82032"><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-org585e9d4" class="outline-4">
|
||||
<h4 id="org585e9d4"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6251f3b" class="outline-4">
|
||||
<h4 id="org6251f3b"><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-orgc6fe5ab" class="outline-4">
|
||||
<h4 id="orgc6fe5ab"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgf15c976" class="outline-4">
|
||||
<h4 id="orgf15c976"><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-orgf931b55" class="outline-2">
|
||||
<h2 id="orgf931b55"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org7d7ba0d" class="outline-2">
|
||||
<h2 id="org7d7ba0d"><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-orgc4e5331" class="outline-3">
|
||||
<h3 id="orgc4e5331"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-orge2351a3" class="outline-3">
|
||||
<h3 id="orge2351a3"><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="org86cabe5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org71a9bd8" 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-org8d3a9d9" class="outline-4">
|
||||
<h4 id="org8d3a9d9"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org48095c0" class="outline-4">
|
||||
<h4 id="org48095c0"><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-org6f505b7" class="outline-4">
|
||||
<h4 id="org6f505b7"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd0ccd2d" class="outline-4">
|
||||
<h4 id="orgd0ccd2d"><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-org3b8c2c6" class="outline-4">
|
||||
<h4 id="org3b8c2c6"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org79689db" class="outline-4">
|
||||
<h4 id="org79689db"><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-orgd67dda9" class="outline-4">
|
||||
<h4 id="orgd67dda9"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org70593b6" class="outline-4">
|
||||
<h4 id="org70593b6"><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-orgdc6d3d7" class="outline-2">
|
||||
<h2 id="orgdc6d3d7"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org55d652e" class="outline-2">
|
||||
<h2 id="org55d652e"><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: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#org9deed32">1. CHBrClF</a>
|
||||
<li><a href="#org2f9051f">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org073c188">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org8059ce8">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgb6af631">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#org2ecdd9c">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org14689bf">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org7a12102">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org580feab">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd1fb076">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd44a99">2. N2</a>
|
||||
<li><a href="#orgf582197">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org9a319f0">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org5a7fde3">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org064d0f2">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orgec87193">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgd297166">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org4bed52f">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9deed32" class="outline-2">
|
||||
<h2 id="org9deed32"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org2f9051f" class="outline-2">
|
||||
<h2 id="org2f9051f"><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-org073c188" class="outline-3">
|
||||
<h3 id="org073c188"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org14689bf" class="outline-3">
|
||||
<h3 id="org14689bf"><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-org8059ce8" class="outline-3">
|
||||
<h3 id="org8059ce8"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org7a12102" class="outline-3">
|
||||
<h3 id="org7a12102"><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-orgb6af631" class="outline-3">
|
||||
<h3 id="orgb6af631"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org580feab" class="outline-3">
|
||||
<h3 id="org580feab"><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-org2ecdd9c" class="outline-3">
|
||||
<h3 id="org2ecdd9c"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd1fb076" class="outline-3">
|
||||
<h3 id="orgd1fb076"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60374,8 +60374,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgcd44a99" class="outline-2">
|
||||
<h2 id="orgcd44a99"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgf582197" class="outline-2">
|
||||
<h2 id="orgf582197"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60416,8 +60416,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9a319f0" class="outline-3">
|
||||
<h3 id="org9a319f0"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orgec87193" class="outline-3">
|
||||
<h3 id="orgec87193"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60444,8 +60444,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a7fde3" class="outline-3">
|
||||
<h3 id="org5a7fde3"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgd297166" class="outline-3">
|
||||
<h3 id="orgd297166"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60474,8 +60474,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org064d0f2" class="outline-3">
|
||||
<h3 id="org064d0f2"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org4bed52f" class="outline-3">
|
||||
<h3 id="org4bed52f"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60574,7 +60574,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#orgb3f1444">1. Local functions</a>
|
||||
<li><a href="#org514ba91">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgf897ce7">1.1. Open file</a></li>
|
||||
<li><a href="#orgea70e7c">1.2. Electron</a></li>
|
||||
<li><a href="#orge82f62f">1.3. Nucleus</a>
|
||||
<li><a href="#org935e047">1.1. Open file</a></li>
|
||||
<li><a href="#orgb612e23">1.2. Electron</a></li>
|
||||
<li><a href="#orgd1d5e4f">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org0c0292c">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgca1d087">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org3de57e2">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org80fa2e2">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org4a159e7">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7ae8fb2">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge1bb7cf">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org206fbd3">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org906cd17">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org9d65079">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org6d27a8a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgc98a145">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org3987934">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org919b2bd">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org3c8f9fd">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org791c406">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgd69acaa">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org902f2ac">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org2b94765">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org939138b">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org214c1ff">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org993e31c">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org3080748">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org480d50c">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgcb01dda">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org26f8faf">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org7854d53">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orga61f6b5">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org77efc82">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orgdeb81b8">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orge63f8b6">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgeb97af4">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org33da676">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org1aff67e">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgeb28a99">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgb1204ee">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga374288">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org00215b4">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org4ea3402">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org84a33cd">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#orgcc278c0">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orgd6a652e">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8aab6c6">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orgcbf0ee7">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org98da0aa">2. Read everything</a></li>
|
||||
<li><a href="#org2fb71c6">3. Test</a>
|
||||
<li><a href="#org258a2aa">2. Read everything</a></li>
|
||||
<li><a href="#org69d736e">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#orgc32f703">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgd5eae4c">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org4836be3">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org73e979e">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#orgb9ba987">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgd6c8045">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf620c10">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#orgbc7b82c">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-orgb3f1444" class="outline-2">
|
||||
<h2 id="orgb3f1444"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org514ba91" class="outline-2">
|
||||
<h2 id="org514ba91"><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-orgf897ce7" class="outline-3">
|
||||
<h3 id="orgf897ce7"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org935e047" class="outline-3">
|
||||
<h3 id="org935e047"><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-orgea70e7c" class="outline-3">
|
||||
<h3 id="orgea70e7c"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-orgb612e23" class="outline-3">
|
||||
<h3 id="orgb612e23"><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-orge82f62f" class="outline-3">
|
||||
<h3 id="orge82f62f"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgd1d5e4f" class="outline-3">
|
||||
<h3 id="orgd1d5e4f"><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-org0c0292c" class="outline-4">
|
||||
<h4 id="org0c0292c"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org80fa2e2" class="outline-4">
|
||||
<h4 id="org80fa2e2"><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-orgca1d087" class="outline-4">
|
||||
<h4 id="orgca1d087"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org4a159e7" class="outline-4">
|
||||
<h4 id="org4a159e7"><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-org3de57e2" class="outline-4">
|
||||
<h4 id="org3de57e2"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org7ae8fb2" class="outline-4">
|
||||
<h4 id="org7ae8fb2"><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-orge1bb7cf" class="outline-3">
|
||||
<h3 id="orge1bb7cf"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org206fbd3" class="outline-3">
|
||||
<h3 id="org206fbd3"><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-org906cd17" class="outline-4">
|
||||
<h4 id="org906cd17"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org3080748" class="outline-4">
|
||||
<h4 id="org3080748"><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-org9d65079" class="outline-4">
|
||||
<h4 id="org9d65079"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org480d50c" class="outline-4">
|
||||
<h4 id="org480d50c"><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-org6d27a8a" class="outline-4">
|
||||
<h4 id="org6d27a8a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgcb01dda" class="outline-4">
|
||||
<h4 id="orgcb01dda"><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-orgc98a145" class="outline-4">
|
||||
<h4 id="orgc98a145"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org26f8faf" class="outline-4">
|
||||
<h4 id="org26f8faf"><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-org3987934" class="outline-4">
|
||||
<h4 id="org3987934"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org7854d53" class="outline-4">
|
||||
<h4 id="org7854d53"><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-org919b2bd" class="outline-4">
|
||||
<h4 id="org919b2bd"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-orga61f6b5" class="outline-4">
|
||||
<h4 id="orga61f6b5"><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-org3c8f9fd" class="outline-4">
|
||||
<h4 id="org3c8f9fd"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-org77efc82" class="outline-4">
|
||||
<h4 id="org77efc82"><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-org791c406" class="outline-4">
|
||||
<h4 id="org791c406"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orgdeb81b8" class="outline-4">
|
||||
<h4 id="orgdeb81b8"><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-orgd69acaa" class="outline-4">
|
||||
<h4 id="orgd69acaa"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orge63f8b6" class="outline-4">
|
||||
<h4 id="orge63f8b6"><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-org902f2ac" class="outline-4">
|
||||
<h4 id="org902f2ac"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgeb97af4" class="outline-4">
|
||||
<h4 id="orgeb97af4"><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-org2b94765" class="outline-4">
|
||||
<h4 id="org2b94765"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-org33da676" class="outline-4">
|
||||
<h4 id="org33da676"><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-org939138b" class="outline-4">
|
||||
<h4 id="org939138b"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org1aff67e" class="outline-4">
|
||||
<h4 id="org1aff67e"><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-org214c1ff" class="outline-4">
|
||||
<h4 id="org214c1ff"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgeb28a99" class="outline-4">
|
||||
<h4 id="orgeb28a99"><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-org993e31c" class="outline-4">
|
||||
<h4 id="org993e31c"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgb1204ee" class="outline-4">
|
||||
<h4 id="orgb1204ee"><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-orga374288" class="outline-3">
|
||||
<h3 id="orga374288"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org00215b4" class="outline-3">
|
||||
<h3 id="org00215b4"><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-org4ea3402" class="outline-4">
|
||||
<h4 id="org4ea3402"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-orgcc278c0" class="outline-4">
|
||||
<h4 id="orgcc278c0"><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-org84a33cd" class="outline-4">
|
||||
<h4 id="org84a33cd"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-orgd6a652e" class="outline-4">
|
||||
<h4 id="orgd6a652e"><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-org8aab6c6" class="outline-3">
|
||||
<h3 id="org8aab6c6"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orgcbf0ee7" class="outline-3">
|
||||
<h3 id="orgcbf0ee7"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org98da0aa" class="outline-2">
|
||||
<h2 id="org98da0aa"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org258a2aa" class="outline-2">
|
||||
<h2 id="org258a2aa"><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-org2fb71c6" class="outline-2">
|
||||
<h2 id="org2fb71c6"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org69d736e" class="outline-2">
|
||||
<h2 id="org69d736e"><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-orgc32f703" class="outline-4">
|
||||
<h4 id="orgc32f703"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-orgb9ba987" class="outline-4">
|
||||
<h4 id="orgb9ba987"><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-orgd5eae4c" class="outline-4">
|
||||
<h4 id="orgd5eae4c"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgd6c8045" class="outline-4">
|
||||
<h4 id="orgd6c8045"><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-org4836be3" class="outline-4">
|
||||
<h4 id="org4836be3"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgf620c10" class="outline-4">
|
||||
<h4 id="orgf620c10"><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-org73e979e" class="outline-4">
|
||||
<h4 id="org73e979e"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-orgbc7b82c" class="outline-4">
|
||||
<h4 id="orgbc7b82c"><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: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:26 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#org48f81ae">1. Matrix operations</a>
|
||||
<li><a href="#org3d82d45">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9f7308">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orgc0a1d9b">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9569c31">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org3bf22c2">1.1.2. C header</a></li>
|
||||
<li><a href="#orgdb1929d">1.1.3. Source</a></li>
|
||||
<li><a href="#org78100aa">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org53bb1cf">1.1.2. C header</a></li>
|
||||
<li><a href="#org9a5adae">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-org48f81ae" class="outline-2">
|
||||
<h2 id="org48f81ae"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org3d82d45" class="outline-2">
|
||||
<h2 id="org3d82d45"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgb9f7308" class="outline-3">
|
||||
<h3 id="orgb9f7308"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orgc0a1d9b" class="outline-3">
|
||||
<h3 id="orgc0a1d9b"><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="org6a6adee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd2cf240" 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-org9569c31" class="outline-4">
|
||||
<h4 id="org9569c31"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org78100aa" class="outline-4">
|
||||
<h4 id="org78100aa"><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-org3bf22c2" class="outline-4">
|
||||
<h4 id="org3bf22c2"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org53bb1cf" class="outline-4">
|
||||
<h4 id="org53bb1cf"><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-orgdb1929d" class="outline-4">
|
||||
<h4 id="orgdb1929d"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9a5adae" class="outline-4">
|
||||
<h4 id="org9a5adae"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:26</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-11-25 Thu 14:27 -->
|
||||
<!-- 2021-11-25 Thu 14:54 -->
|
||||
<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="#org67bb6cb">1. Verificarlo probes</a>
|
||||
<li><a href="#org964af40">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org468a711">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org1f80d35">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org444f823">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgcf08941">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgd7ebf48">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org4b474c4">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org3fa33be">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgca343ea">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org2043486">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgc82b49d">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="#org8c6fbe4">2. Fortran wrappers</a></li>
|
||||
<li><a href="#orge7881b0">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org67bb6cb" class="outline-2">
|
||||
<h2 id="org67bb6cb"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org964af40" class="outline-2">
|
||||
<h2 id="org964af40"><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-org468a711" class="outline-3">
|
||||
<h3 id="org468a711"><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-org4b474c4" class="outline-3">
|
||||
<h3 id="org4b474c4"><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-org1f80d35" class="outline-3">
|
||||
<h3 id="org1f80d35"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org3fa33be" class="outline-3">
|
||||
<h3 id="org3fa33be"><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-org444f823" class="outline-3">
|
||||
<h3 id="org444f823"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgca343ea" class="outline-3">
|
||||
<h3 id="orgca343ea"><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-orgcf08941" class="outline-3">
|
||||
<h3 id="orgcf08941"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org2043486" class="outline-3">
|
||||
<h3 id="org2043486"><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-orgd7ebf48" class="outline-3">
|
||||
<h3 id="orgd7ebf48"><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-orgc82b49d" class="outline-3">
|
||||
<h3 id="orgc82b49d"><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-org8c6fbe4" class="outline-2">
|
||||
<h2 id="org8c6fbe4"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-orge7881b0" class="outline-2">
|
||||
<h2 id="orge7881b0"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:27</p>
|
||||
<p class="date">Created: 2021-11-25 Thu 14:54</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user