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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-12-12 Sun 10:31 -->
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<!-- 2021-12-12 Sun 19:04 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -362,7 +362,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-12-12 Sun 10:31</p>
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<p class="date">Created: 2021-12-12 Sun 19:04</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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<!-- 2021-12-12 Sun 10:31 -->
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<!-- 2021-12-12 Sun 19:04 -->
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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="#orgb5a31b7">1. Using QMCkl</a></li>
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<li><a href="#orgea62777">2. Developing in QMCkl</a>
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<li><a href="#orgc2f8000">1. Using QMCkl</a></li>
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<li><a href="#orgefd200e">2. Developing in QMCkl</a>
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<ul>
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<li><a href="#org36e69ac">2.1. Literate programming</a></li>
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<li><a href="#org96f41a0">2.2. Source code editing</a></li>
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<li><a href="#orgf7621e2">2.3. Choice of the programming language</a></li>
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<li><a href="#org02fadb0">2.4. Coding rules</a></li>
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<li><a href="#org845a0b5">2.5. Design of the library</a></li>
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<li><a href="#orga860d12">2.6. Naming conventions</a></li>
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<li><a href="#org0808058">2.7. Application programming interface</a></li>
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<li><a href="#org5380ef4">2.8. Global state</a></li>
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<li><a href="#org48a198d">2.9. Headers</a></li>
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<li><a href="#org9a7e4b4">2.10. Low-level functions</a></li>
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<li><a href="#orgc57a928">2.11. High-level functions</a></li>
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<li><a href="#org318959f">2.12. Numerical precision</a></li>
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<li><a href="#orgd49df47">2.13. Algorithms</a></li>
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<li><a href="#orgdccff3f">2.1. Literate programming</a></li>
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<li><a href="#org6011c9f">2.2. Source code editing</a></li>
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<li><a href="#org29c53b7">2.3. Choice of the programming language</a></li>
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<li><a href="#orgce7c57c">2.4. Coding rules</a></li>
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<li><a href="#orgd6f0e3f">2.5. Design of the library</a></li>
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<li><a href="#org3f914f0">2.6. Naming conventions</a></li>
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<li><a href="#org6daf732">2.7. Application programming interface</a></li>
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<li><a href="#orge5604f9">2.8. Global state</a></li>
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<li><a href="#org440860f">2.9. Headers</a></li>
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<li><a href="#orgc225a7c">2.10. Low-level functions</a></li>
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<li><a href="#orgf5c707e">2.11. High-level functions</a></li>
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<li><a href="#org15e62a3">2.12. Numerical precision</a></li>
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<li><a href="#org8d45f64">2.13. Algorithms</a></li>
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</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-orgb5a31b7" class="outline-2">
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<h2 id="orgb5a31b7"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-orgc2f8000" class="outline-2">
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<h2 id="orgc2f8000"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div 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-orgea62777" class="outline-2">
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<h2 id="orgea62777"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-orgefd200e" class="outline-2">
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<h2 id="orgefd200e"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div class="outline-text-2" id="text-2">
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</div>
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<div id="outline-container-org36e69ac" class="outline-3">
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<h3 id="org36e69ac"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-orgdccff3f" class="outline-3">
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<h3 id="orgdccff3f"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div 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-org96f41a0" class="outline-3">
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<h3 id="org96f41a0"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-org6011c9f" class="outline-3">
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<h3 id="org6011c9f"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div 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-orgf7621e2" class="outline-3">
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<h3 id="orgf7621e2"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-org29c53b7" class="outline-3">
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<h3 id="org29c53b7"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div 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-org02fadb0" class="outline-3">
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<h3 id="org02fadb0"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgce7c57c" class="outline-3">
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<h3 id="orgce7c57c"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div 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-org845a0b5" class="outline-3">
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<h3 id="org845a0b5"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-orgd6f0e3f" class="outline-3">
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<h3 id="orgd6f0e3f"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div 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-orga860d12" class="outline-3">
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<h3 id="orga860d12"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org3f914f0" class="outline-3">
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<h3 id="org3f914f0"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div 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-org0808058" class="outline-3">
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<h3 id="org0808058"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-org6daf732" class="outline-3">
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<h3 id="org6daf732"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div 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-org5380ef4" class="outline-3">
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<h3 id="org5380ef4"><span class="section-number-3">2.8</span> Global state</h3>
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<div id="outline-container-orge5604f9" class="outline-3">
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<h3 id="orge5604f9"><span class="section-number-3">2.8</span> Global state</h3>
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<div 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="org1feea03">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="org9613a0f">=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-org48a198d" class="outline-3">
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<h3 id="org48a198d"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-org440860f" class="outline-3">
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||||
<h3 id="org440860f"><span class="section-number-3">2.9</span> Headers</h3>
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<div 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-org9a7e4b4" class="outline-3">
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<h3 id="org9a7e4b4"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-orgc225a7c" class="outline-3">
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<h3 id="orgc225a7c"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div 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="#org1feea03"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#org9613a0f"><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-orgc57a928" class="outline-3">
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<h3 id="orgc57a928"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-orgf5c707e" class="outline-3">
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<h3 id="orgf5c707e"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div 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="#org1feea03"><code>context</code></a> variable.
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the <a href="#org9613a0f"><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-org318959f" class="outline-3">
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<h3 id="org318959f"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org15e62a3" class="outline-3">
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<h3 id="org15e62a3"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div 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
|
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functions will use the precision specified in the <a href="#org1feea03"><code>context</code></a>
|
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functions will use the precision specified in the <a href="#org9613a0f"><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-orgd49df47" class="outline-3">
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<h3 id="orgd49df47"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org8d45f64" class="outline-3">
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<h3 id="org8d45f64"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
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<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</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
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-12-12 Sun 10:31 -->
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<!-- 2021-12-12 Sun 19:04 -->
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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>
|
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<li><a href="#org46010fe">1. Context</a>
|
||||
<li><a href="#orgbc1cea1">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd3946ba">1.1. Data structure</a></li>
|
||||
<li><a href="#org7b061cd">1.2. Access functions</a></li>
|
||||
<li><a href="#org61a4ac1">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbe84bfc">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org25c60f0">1.1. Data structure</a></li>
|
||||
<li><a href="#orgd9c578b">1.2. Access functions</a></li>
|
||||
<li><a href="#org31d400f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org7b3fcf5">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8f26ec2">2. Radial part</a>
|
||||
<li><a href="#org7423c46">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org36d752d">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org69b2c86">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#orgfcf5ca9">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org08dca84">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org9af2403">2.5. Computation of primitives</a>
|
||||
<li><a href="#orgc08014d">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org6325016">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org173bd67">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org8cbbead">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#orga5ddcda">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#orgb77bdc1">2.5.1. Get</a></li>
|
||||
<li><a href="#orgc386230">2.5.2. Provide</a></li>
|
||||
<li><a href="#orgcaae718">2.5.3. Compute</a></li>
|
||||
<li><a href="#org64856e1">2.5.4. Test</a></li>
|
||||
<li><a href="#org388edc7">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#org5192477">2.5.1. Get</a></li>
|
||||
<li><a href="#orgfe68ced">2.5.2. Provide</a></li>
|
||||
<li><a href="#org57e3d1c">2.5.3. Compute</a></li>
|
||||
<li><a href="#org5628cd6">2.5.4. Test</a></li>
|
||||
<li><a href="#orgd66b135">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge6612ec">2.6. Computation of shells</a>
|
||||
<li><a href="#org76b7181">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#org64b75be">2.6.1. Get</a></li>
|
||||
<li><a href="#orgb10d8be">2.6.2. Provide</a></li>
|
||||
<li><a href="#org66008d7">2.6.3. Compute</a></li>
|
||||
<li><a href="#org5948db8">2.6.4. Test</a></li>
|
||||
<li><a href="#org3cbc5e4">2.6.1. Get</a></li>
|
||||
<li><a href="#orgb348abe">2.6.2. Provide</a></li>
|
||||
<li><a href="#orgc8d17b4">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgb68228c">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd686a6e">3. Polynomial part</a>
|
||||
<li><a href="#org62d9b6c">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa55088">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org45b7da7">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgf1f98cf">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgae599c0">3.1.2. C Header</a></li>
|
||||
<li><a href="#orga074278">3.1.3. Source</a></li>
|
||||
<li><a href="#org9fa972f">3.1.4. C interface</a></li>
|
||||
<li><a href="#org302e830">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org4c3961c">3.1.6. Test</a></li>
|
||||
<li><a href="#org0c11632">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgad0c370">3.1.2. C Header</a></li>
|
||||
<li><a href="#org67c3e15">3.1.3. Source</a></li>
|
||||
<li><a href="#org2b6b39c">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgdb23d59">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgbfd99ea">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0bf1cf3">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org22e1fdf">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#org2a2794a">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org5e7c5ec">3.2.2. C Header</a></li>
|
||||
<li><a href="#org1e38764">3.2.3. Source</a></li>
|
||||
<li><a href="#orgbbbe522">3.2.4. C interface</a></li>
|
||||
<li><a href="#org790416e">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org3468092">3.2.6. Test</a></li>
|
||||
<li><a href="#org15224be">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org1dd359c">3.2.2. C Header</a></li>
|
||||
<li><a href="#org396ad74">3.2.3. Source</a></li>
|
||||
<li><a href="#orgcb1b80b">3.2.4. C interface</a></li>
|
||||
<li><a href="#org4bb17a7">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org3f3f7d5">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf3dbd62">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#orgbe8ac0c">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org69d3b13">4.0.1. Get</a></li>
|
||||
<li><a href="#orgeb78870">4.0.2. Provide</a></li>
|
||||
<li><a href="#orgdc8d43d">4.0.3. Compute</a></li>
|
||||
<li><a href="#org14a35e6">4.0.4. Test</a></li>
|
||||
<li><a href="#org1f16da1">4.0.1. Get</a></li>
|
||||
<li><a href="#orge39916d">4.0.2. Provide</a></li>
|
||||
<li><a href="#orga955596">4.0.3. Compute</a></li>
|
||||
<li><a href="#orga455225">4.0.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -406,8 +406,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46010fe" class="outline-2">
|
||||
<h2 id="org46010fe"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgbc1cea1" class="outline-2">
|
||||
<h2 id="orgbc1cea1"><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-orgd3946ba" class="outline-3">
|
||||
<h3 id="orgd3946ba"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org25c60f0" class="outline-3">
|
||||
<h3 id="org25c60f0"><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-org7b061cd" class="outline-3">
|
||||
<h3 id="org7b061cd"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgd9c578b" class="outline-3">
|
||||
<h3 id="orgd9c578b"><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-org61a4ac1" class="outline-3">
|
||||
<h3 id="org61a4ac1"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org31d400f" class="outline-3">
|
||||
<h3 id="org31d400f"><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-orgbe84bfc" class="outline-3">
|
||||
<h3 id="orgbe84bfc"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-org7b3fcf5" class="outline-3">
|
||||
<h3 id="org7b3fcf5"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f26ec2" class="outline-2">
|
||||
<h2 id="org8f26ec2"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org7423c46" class="outline-2">
|
||||
<h2 id="org7423c46"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org36d752d" class="outline-3">
|
||||
<h3 id="org36d752d"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-orgc08014d" class="outline-3">
|
||||
<h3 id="orgc08014d"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
</div>
|
||||
<div id="outline-container-org69b2c86" class="outline-3">
|
||||
<h3 id="org69b2c86"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-org6325016" class="outline-3">
|
||||
<h3 id="org6325016"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div 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-orgfcf5ca9" class="outline-3">
|
||||
<h3 id="orgfcf5ca9"><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-org173bd67" class="outline-3">
|
||||
<h3 id="org173bd67"><span class="section-number-3">2.3</span> <span class="todo TODO">TODO</span> General functions for Slater basis functions</h3>
|
||||
</div>
|
||||
<div id="outline-container-org08dca84" class="outline-3">
|
||||
<h3 id="org08dca84"><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-org8cbbead" class="outline-3">
|
||||
<h3 id="org8cbbead"><span class="section-number-3">2.4</span> <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</h3>
|
||||
</div>
|
||||
<div id="outline-container-org9af2403" class="outline-3">
|
||||
<h3 id="org9af2403"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-orga5ddcda" class="outline-3">
|
||||
<h3 id="orga5ddcda"><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-orgb77bdc1" class="outline-4">
|
||||
<h4 id="orgb77bdc1"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org5192477" class="outline-4">
|
||||
<h4 id="org5192477"><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-orgc386230" class="outline-4">
|
||||
<h4 id="orgc386230"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-orgfe68ced" class="outline-4">
|
||||
<h4 id="orgfe68ced"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcaae718" class="outline-4">
|
||||
<h4 id="orgcaae718"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-org57e3d1c" class="outline-4">
|
||||
<h4 id="org57e3d1c"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="org6139aa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8557c1b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org64856e1" class="outline-4">
|
||||
<h4 id="org64856e1"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-org5628cd6" class="outline-4">
|
||||
<h4 id="org5628cd6"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org388edc7" class="outline-4">
|
||||
<h4 id="org388edc7"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-orgd66b135" class="outline-4">
|
||||
<h4 id="orgd66b135"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div 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-orge6612ec" class="outline-3">
|
||||
<h3 id="orge6612ec"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-org76b7181" class="outline-3">
|
||||
<h3 id="org76b7181"><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-org64b75be" class="outline-4">
|
||||
<h4 id="org64b75be"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org3cbc5e4" class="outline-4">
|
||||
<h4 id="org3cbc5e4"><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-orgb10d8be" class="outline-4">
|
||||
<h4 id="orgb10d8be"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb348abe" class="outline-4">
|
||||
<h4 id="orgb348abe"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org66008d7" class="outline-4">
|
||||
<h4 id="org66008d7"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc8d17b4" class="outline-4">
|
||||
<h4 id="orgc8d17b4"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="org804f54b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb20a4f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5948db8" class="outline-4">
|
||||
<h4 id="org5948db8"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-orgb68228c" class="outline-4">
|
||||
<h4 id="orgb68228c"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd686a6e" class="outline-2">
|
||||
<h2 id="orgd686a6e"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-org62d9b6c" class="outline-2">
|
||||
<h2 id="org62d9b6c"><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-orgfa55088" class="outline-3">
|
||||
<h3 id="orgfa55088"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org45b7da7" class="outline-3">
|
||||
<h3 id="org45b7da7"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div 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="org3853372" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org175c980" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1f98cf" class="outline-4">
|
||||
<h4 id="orgf1f98cf"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0c11632" class="outline-4">
|
||||
<h4 id="org0c11632"><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-orgae599c0" class="outline-4">
|
||||
<h4 id="orgae599c0"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-orgad0c370" class="outline-4">
|
||||
<h4 id="orgad0c370"><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-orga074278" class="outline-4">
|
||||
<h4 id="orga074278"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org67c3e15" class="outline-4">
|
||||
<h4 id="org67c3e15"><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-org9fa972f" class="outline-4">
|
||||
<h4 id="org9fa972f"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org2b6b39c" class="outline-4">
|
||||
<h4 id="org2b6b39c"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org302e830" class="outline-4">
|
||||
<h4 id="org302e830"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgdb23d59" class="outline-4">
|
||||
<h4 id="orgdb23d59"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c3961c" class="outline-4">
|
||||
<h4 id="org4c3961c"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgbfd99ea" class="outline-4">
|
||||
<h4 id="orgbfd99ea"><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-org0bf1cf3" class="outline-3">
|
||||
<h3 id="org0bf1cf3"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org22e1fdf" class="outline-3">
|
||||
<h3 id="org22e1fdf"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div 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="org91978e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga5b3fff" 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-org2a2794a" class="outline-4">
|
||||
<h4 id="org2a2794a"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org15224be" class="outline-4">
|
||||
<h4 id="org15224be"><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-org5e7c5ec" class="outline-4">
|
||||
<h4 id="org5e7c5ec"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org1dd359c" class="outline-4">
|
||||
<h4 id="org1dd359c"><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-org1e38764" class="outline-4">
|
||||
<h4 id="org1e38764"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-org396ad74" class="outline-4">
|
||||
<h4 id="org396ad74"><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-orgbbbe522" class="outline-4">
|
||||
<h4 id="orgbbbe522"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-orgcb1b80b" class="outline-4">
|
||||
<h4 id="orgcb1b80b"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org790416e" class="outline-4">
|
||||
<h4 id="org790416e"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org4bb17a7" class="outline-4">
|
||||
<h4 id="org4bb17a7"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3468092" class="outline-4">
|
||||
<h4 id="org3468092"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org3f3f7d5" class="outline-4">
|
||||
<h4 id="org3f3f7d5"><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-orgf3dbd62" class="outline-2">
|
||||
<h2 id="orgf3dbd62"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgbe8ac0c" class="outline-2">
|
||||
<h2 id="orgbe8ac0c"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org69d3b13" class="outline-4">
|
||||
<h4 id="org69d3b13"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-org1f16da1" class="outline-4">
|
||||
<h4 id="org1f16da1"><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-orgeb78870" class="outline-4">
|
||||
<h4 id="orgeb78870"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-orge39916d" class="outline-4">
|
||||
<h4 id="orge39916d"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc8d43d" class="outline-4">
|
||||
<h4 id="orgdc8d43d"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-orga955596" class="outline-4">
|
||||
<h4 id="orga955596"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="orgae0fac1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org519fd83" 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-org14a35e6" class="outline-4">
|
||||
<h4 id="org14a35e6"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-orga455225" class="outline-4">
|
||||
<h4 id="orga455225"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
847
qmckl_blas.html
847
qmckl_blas.html
File diff suppressed because it is too large
Load Diff
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org2367266">1. Context handling</a>
|
||||
<li><a href="#org9cefe3e">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org50da609">1.1. Data structure</a></li>
|
||||
<li><a href="#orge0ccf59">1.2. Creation</a></li>
|
||||
<li><a href="#org69e7a78">1.3. Locking</a></li>
|
||||
<li><a href="#org4b6abfe">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org9a157ae">1.5. Destroy</a></li>
|
||||
<li><a href="#org90fe3fa">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf7c7e2d">1.2. Creation</a></li>
|
||||
<li><a href="#org120d944">1.3. Locking</a></li>
|
||||
<li><a href="#org7daf4cd">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgec70098">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2367266" class="outline-2">
|
||||
<h2 id="org2367266"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org9cefe3e" class="outline-2">
|
||||
<h2 id="org9cefe3e"><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="orgab2dd74"><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="org72aa9c0"><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-org50da609" class="outline-3">
|
||||
<h3 id="org50da609"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org90fe3fa" class="outline-3">
|
||||
<h3 id="org90fe3fa"><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="#orge0ccf59">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org9a157ae">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org4b6abfe">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#orgf7c7e2d">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgec70098">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org7daf4cd">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
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-orge0ccf59" class="outline-3">
|
||||
<h3 id="orge0ccf59"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-orgf7c7e2d" class="outline-3">
|
||||
<h3 id="orgf7c7e2d"><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-org69e7a78" class="outline-3">
|
||||
<h3 id="org69e7a78"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org120d944" class="outline-3">
|
||||
<h3 id="org120d944"><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-org4b6abfe" class="outline-3">
|
||||
<h3 id="org4b6abfe"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org7daf4cd" class="outline-3">
|
||||
<h3 id="org7daf4cd"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div 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-org9a157ae" class="outline-3">
|
||||
<h3 id="org9a157ae"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgec70098" class="outline-3">
|
||||
<h3 id="orgec70098"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -658,7 +658,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org3ed7fac">1. Context</a>
|
||||
<li><a href="#orgffea4a3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orge442f0e">1.1. Data structure</a></li>
|
||||
<li><a href="#org69660ca">1.2. Access functions</a></li>
|
||||
<li><a href="#org87c6e9e">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgde0e06c">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org98a0ad0">1.5. Test</a></li>
|
||||
<li><a href="#org6c8d85e">1.1. Data structure</a></li>
|
||||
<li><a href="#org5b98858">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb33ec28">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org8f5b0c8">1.4. Fortran Interfaces</a></li>
|
||||
<li><a href="#org8c9c7a0">1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org306861a">2. Computation</a>
|
||||
<li><a href="#org4df10ee">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org398cea9">2.1. Determinant matrix</a>
|
||||
<li><a href="#orgba7790a">2.1. Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd14ace">2.1.1. Get</a></li>
|
||||
<li><a href="#orgc8a383d">2.1.2. Provide</a></li>
|
||||
<li><a href="#org315c765">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org7f58f44">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#org5463c60">2.1.5. Test</a></li>
|
||||
<li><a href="#orgec16182">2.1.1. Get</a></li>
|
||||
<li><a href="#orgec561ac">2.1.2. Provide</a></li>
|
||||
<li><a href="#org3c2789f">2.1.3. Compute alpha</a></li>
|
||||
<li><a href="#org861b10b">2.1.4. Compute beta</a></li>
|
||||
<li><a href="#orgccee406">2.1.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5653c4e">2.2. Inverse of Determinant matrix</a>
|
||||
<li><a href="#org4afb75f">2.2. Inverse of Determinant matrix</a>
|
||||
<ul>
|
||||
<li><a href="#org9136a5c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgb11d736">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgff86e7e">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#orgb3c6dab">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#orge2e725a">2.2.5. Test</a></li>
|
||||
<li><a href="#org8527ce4">2.2.1. Get</a></li>
|
||||
<li><a href="#org061104c">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgd618bda">2.2.3. Compute alpha</a></li>
|
||||
<li><a href="#org5ed2143">2.2.4. Compute beta</a></li>
|
||||
<li><a href="#org32bfc47">2.2.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -346,8 +346,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3ed7fac" class="outline-2">
|
||||
<h2 id="org3ed7fac"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgffea4a3" class="outline-2">
|
||||
<h2 id="orgffea4a3"><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-orge442f0e" class="outline-3">
|
||||
<h3 id="orge442f0e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6c8d85e" class="outline-3">
|
||||
<h3 id="org6c8d85e"><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-org69660ca" class="outline-3">
|
||||
<h3 id="org69660ca"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org5b98858" class="outline-3">
|
||||
<h3 id="org5b98858"><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-org87c6e9e" class="outline-3">
|
||||
<h3 id="org87c6e9e"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgb33ec28" class="outline-3">
|
||||
<h3 id="orgb33ec28"><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-orgde0e06c" class="outline-3">
|
||||
<h3 id="orgde0e06c"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
<div id="outline-container-org8f5b0c8" class="outline-3">
|
||||
<h3 id="org8f5b0c8"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
|
||||
</div>
|
||||
<div id="outline-container-org98a0ad0" class="outline-3">
|
||||
<h3 id="org98a0ad0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
<div id="outline-container-org8c9c7a0" class="outline-3">
|
||||
<h3 id="org8c9c7a0"><span class="section-number-3">1.5</span> Test</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org306861a" class="outline-2">
|
||||
<h2 id="org306861a"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4df10ee" class="outline-2">
|
||||
<h2 id="org4df10ee"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org398cea9" class="outline-3">
|
||||
<h3 id="org398cea9"><span class="section-number-3">2.1</span> Determinant matrix</h3>
|
||||
<div id="outline-container-orgba7790a" class="outline-3">
|
||||
<h3 id="orgba7790a"><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-orgbd14ace" class="outline-4">
|
||||
<h4 id="orgbd14ace"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgec16182" class="outline-4">
|
||||
<h4 id="orgec16182"><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-orgc8a383d" class="outline-4">
|
||||
<h4 id="orgc8a383d"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orgec561ac" class="outline-4">
|
||||
<h4 id="orgec561ac"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org315c765" class="outline-4">
|
||||
<h4 id="org315c765"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-org3c2789f" class="outline-4">
|
||||
<h4 id="org3c2789f"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org0e936b2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org07ab81d" 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-org7f58f44" class="outline-4">
|
||||
<h4 id="org7f58f44"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org861b10b" class="outline-4">
|
||||
<h4 id="org861b10b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<table id="orgb90ba0a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1c39af8" 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-org5463c60" class="outline-4">
|
||||
<h4 id="org5463c60"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
<div id="outline-container-orgccee406" class="outline-4">
|
||||
<h4 id="orgccee406"><span class="section-number-4">2.1.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5653c4e" class="outline-3">
|
||||
<h3 id="org5653c4e"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div id="outline-container-org4afb75f" class="outline-3">
|
||||
<h3 id="org4afb75f"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9136a5c" class="outline-4">
|
||||
<h4 id="org9136a5c"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org8527ce4" class="outline-4">
|
||||
<h4 id="org8527ce4"><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-orgb11d736" class="outline-4">
|
||||
<h4 id="orgb11d736"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-org061104c" class="outline-4">
|
||||
<h4 id="org061104c"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgff86e7e" class="outline-4">
|
||||
<h4 id="orgff86e7e"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div id="outline-container-orgd618bda" class="outline-4">
|
||||
<h4 id="orgd618bda"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org2a316ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org79cea4b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1158,7 +1158,7 @@ computed to accelerate the calculations.
|
||||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||||
! <span style="color: #b22222;">Value</span>
|
||||
matA(1:alpha_num,1:alpha_num) = det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
|
||||
res = qmckl_adjoint(context, alpha_num, alpha_num, LDA, matA, det_l)
|
||||
res = qmckl_adjugate(context, alpha_num, LDA, matA, det_l)
|
||||
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA
|
||||
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = matA/det_l
|
||||
det_value_alpha(iwalk, idet) = det_l
|
||||
@ -1185,10 +1185,10 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb3c6dab" class="outline-4">
|
||||
<h4 id="orgb3c6dab"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div id="outline-container-org5ed2143" class="outline-4">
|
||||
<h4 id="org5ed2143"><span class="section-number-4">2.2.4</span> Compute beta</h4>
|
||||
<div class="outline-text-4" id="text-2-2-4">
|
||||
<table id="org2c52124" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaea7f57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1306,7 +1306,7 @@ computed to accelerate the calculations.
|
||||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||||
! <span style="color: #b22222;">Value</span>
|
||||
matA(1:beta_num,1:beta_num) = det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
|
||||
res = qmckl_adjoint(context, beta_num, beta_num, LDA, matA, det_l)
|
||||
res = qmckl_adjugate(context, beta_num, LDA, matA, det_l)
|
||||
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA
|
||||
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = matA/det_l
|
||||
det_value_beta(iwalk, idet) = det_l
|
||||
@ -1333,15 +1333,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge2e725a" class="outline-4">
|
||||
<h4 id="orge2e725a"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
<div id="outline-container-org32bfc47" class="outline-4">
|
||||
<h4 id="org32bfc47"><span class="section-number-4">2.2.5</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#orgd9fea6d">1. Squared distance</a>
|
||||
<li><a href="#orgdd88629">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgcdf91c5">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org2d57c3e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org08ac0ff">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org035f2a1">1.1.2. C header</a></li>
|
||||
<li><a href="#orga761021">1.1.3. Source</a></li>
|
||||
<li><a href="#orgc217f2d">1.1.4. Performance</a></li>
|
||||
<li><a href="#org2d80eab">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf93a90d">1.1.2. C header</a></li>
|
||||
<li><a href="#orgd406ad2">1.1.3. Source</a></li>
|
||||
<li><a href="#org478721d">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgee41d22">2. Distance</a>
|
||||
<li><a href="#org5563b26">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orgaf45506">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#orgb7e586a">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfe594a4">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org2709dbe">2.1.2. C header</a></li>
|
||||
<li><a href="#org7297284">2.1.3. Source</a></li>
|
||||
<li><a href="#org6c8d670">2.1.4. Performance</a></li>
|
||||
<li><a href="#org9b68897">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org555f40b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgae1166c">2.1.3. Source</a></li>
|
||||
<li><a href="#org406d41a">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5af762b">3. Rescaled Distance</a>
|
||||
<li><a href="#org64882b0">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org089ae80">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org3a1ac45">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgfd99e12">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orge2367ee">3.1.2. C header</a></li>
|
||||
<li><a href="#org731622f">3.1.3. Source</a></li>
|
||||
<li><a href="#orgdb4f4e1">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgab30938">3.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd010af6">3.1.2. C header</a></li>
|
||||
<li><a href="#org8c15943">3.1.3. Source</a></li>
|
||||
<li><a href="#org403aec6">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf7eae00">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgacd106e">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org0c15f55">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#orgb83bbbc">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgc633d9f">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org5144a88">4.1.2. C header</a></li>
|
||||
<li><a href="#orge15ce0f">4.1.3. Source</a></li>
|
||||
<li><a href="#orgb792c63">4.1.4. Performance</a></li>
|
||||
<li><a href="#orgbe85382">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org7f33384">4.1.2. C header</a></li>
|
||||
<li><a href="#org171d5d4">4.1.3. Source</a></li>
|
||||
<li><a href="#org2a4e9f0">4.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -385,12 +385,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd9fea6d" class="outline-2">
|
||||
<h2 id="orgd9fea6d"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgdd88629" class="outline-2">
|
||||
<h2 id="orgdd88629"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-orgcdf91c5" class="outline-3">
|
||||
<h3 id="orgcdf91c5"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org2d57c3e" class="outline-3">
|
||||
<h3 id="org2d57c3e"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div 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="orgc1d81d8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7881084" 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-org08ac0ff" class="outline-4">
|
||||
<h4 id="org08ac0ff"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org2d80eab" class="outline-4">
|
||||
<h4 id="org2d80eab"><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-org035f2a1" class="outline-4">
|
||||
<h4 id="org035f2a1"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf93a90d" class="outline-4">
|
||||
<h4 id="orgf93a90d"><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-orga761021" class="outline-4">
|
||||
<h4 id="orga761021"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd406ad2" class="outline-4">
|
||||
<h4 id="orgd406ad2"><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-orgc217f2d" class="outline-4">
|
||||
<h4 id="orgc217f2d"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org478721d" class="outline-4">
|
||||
<h4 id="org478721d"><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-orgee41d22" class="outline-2">
|
||||
<h2 id="orgee41d22"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org5563b26" class="outline-2">
|
||||
<h2 id="org5563b26"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgaf45506" class="outline-3">
|
||||
<h3 id="orgaf45506"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-orgb7e586a" class="outline-3">
|
||||
<h3 id="orgb7e586a"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div 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="org230301f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org1ec331f" 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-orgfe594a4" class="outline-4">
|
||||
<h4 id="orgfe594a4"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org9b68897" class="outline-4">
|
||||
<h4 id="org9b68897"><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-org2709dbe" class="outline-4">
|
||||
<h4 id="org2709dbe"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org555f40b" class="outline-4">
|
||||
<h4 id="org555f40b"><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-org7297284" class="outline-4">
|
||||
<h4 id="org7297284"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgae1166c" class="outline-4">
|
||||
<h4 id="orgae1166c"><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-org6c8d670" class="outline-4">
|
||||
<h4 id="org6c8d670"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org406d41a" class="outline-4">
|
||||
<h4 id="org406d41a"><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-org5af762b" class="outline-2">
|
||||
<h2 id="org5af762b"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org64882b0" class="outline-2">
|
||||
<h2 id="org64882b0"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org089ae80" class="outline-3">
|
||||
<h3 id="org089ae80"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org3a1ac45" class="outline-3">
|
||||
<h3 id="org3a1ac45"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div 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="org1e388ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgae020fe" 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-orgfd99e12" class="outline-4">
|
||||
<h4 id="orgfd99e12"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgab30938" class="outline-4">
|
||||
<h4 id="orgab30938"><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-orge2367ee" class="outline-4">
|
||||
<h4 id="orge2367ee"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgd010af6" class="outline-4">
|
||||
<h4 id="orgd010af6"><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-org731622f" class="outline-4">
|
||||
<h4 id="org731622f"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org8c15943" class="outline-4">
|
||||
<h4 id="org8c15943"><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-orgdb4f4e1" class="outline-4">
|
||||
<h4 id="orgdb4f4e1"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org403aec6" class="outline-4">
|
||||
<h4 id="org403aec6"><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-orgf7eae00" class="outline-2">
|
||||
<h2 id="orgf7eae00"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgacd106e" class="outline-2">
|
||||
<h2 id="orgacd106e"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org0c15f55" class="outline-3">
|
||||
<h3 id="org0c15f55"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orgb83bbbc" class="outline-3">
|
||||
<h3 id="orgb83bbbc"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div 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="orgee8d5db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4c3577a" 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-orgc633d9f" class="outline-4">
|
||||
<h4 id="orgc633d9f"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgbe85382" class="outline-4">
|
||||
<h4 id="orgbe85382"><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-org5144a88" class="outline-4">
|
||||
<h4 id="org5144a88"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7f33384" class="outline-4">
|
||||
<h4 id="org7f33384"><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-orge15ce0f" class="outline-4">
|
||||
<h4 id="orge15ce0f"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-org171d5d4" class="outline-4">
|
||||
<h4 id="org171d5d4"><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-orgb792c63" class="outline-4">
|
||||
<h4 id="orgb792c63"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org2a4e9f0" class="outline-4">
|
||||
<h4 id="org2a4e9f0"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-4-1-4">
|
||||
<p>
|
||||
This function is more efficient when <code>A</code> and <code>B</code> are transposed.
|
||||
@ -1781,7 +1781,7 @@ This function is more efficient when <code>A</code> and <code>B</code> are trans
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org0ed20bd">1. Context</a>
|
||||
<li><a href="#orgaa53e96">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org0e6808a">1.1. Data structure</a></li>
|
||||
<li><a href="#org42a1bef">1.2. Access functions</a>
|
||||
<li><a href="#orgef914ae">1.1. Data structure</a></li>
|
||||
<li><a href="#org63aba0c">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#orga691e9c">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgf1057c9">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org55ef9bb">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgb5f21a7">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#org6729177">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org34d5ee4">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org2a472fb">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgfff4f1f">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0e71662">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org408d604">1.4. Test</a></li>
|
||||
<li><a href="#org0a3b1aa">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org338d9ab">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org110cd55">2. Computation</a>
|
||||
<li><a href="#org3d31980">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgee5c55a">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org5251946">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgb9e46fa">2.1.1. Get</a></li>
|
||||
<li><a href="#org1a3f30f">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgae42ba7">2.1.3. Test</a></li>
|
||||
<li><a href="#org3ed67af">2.1.1. Get</a></li>
|
||||
<li><a href="#org1f6ef4b">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1e99aa6">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4866799">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org2725eea">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org350f489">2.2.1. Get</a></li>
|
||||
<li><a href="#org0f92fbf">2.2.2. Compute</a></li>
|
||||
<li><a href="#org9bda6c6">2.2.3. Test</a></li>
|
||||
<li><a href="#orgd3dc38f">2.2.1. Get</a></li>
|
||||
<li><a href="#org7e86eb4">2.2.2. Compute</a></li>
|
||||
<li><a href="#org69c8a02">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org485370e">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#orgd95ffa6">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org135155e">2.3.1. Get</a></li>
|
||||
<li><a href="#orged75352">2.3.2. Compute</a></li>
|
||||
<li><a href="#org1287348">2.3.3. Test</a></li>
|
||||
<li><a href="#org6a96c1c">2.3.1. Get</a></li>
|
||||
<li><a href="#org1d2e234">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge5fcb96">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga439c38">2.4. Electron-electron potential</a>
|
||||
<li><a href="#org9e3d839">2.4. Electron-electron potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgac87754">2.4.1. Get</a></li>
|
||||
<li><a href="#orgab696b9">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgdc26260">2.4.3. Test</a></li>
|
||||
<li><a href="#org18a46fa">2.4.1. Get</a></li>
|
||||
<li><a href="#orgf03ab42">2.4.2. Compute</a></li>
|
||||
<li><a href="#org21f0280">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org101a32f">2.5. Electron-nucleus distances</a>
|
||||
<li><a href="#orgc4957ac">2.5. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgac545ab">2.5.1. Get</a></li>
|
||||
<li><a href="#orgb43c781">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgb23a03b">2.5.3. Test</a></li>
|
||||
<li><a href="#org2712616">2.5.1. Get</a></li>
|
||||
<li><a href="#org264508d">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgf72ce96">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org546096d">2.6. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#org2740aed">2.6. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgd1fded6">2.6.1. Get</a></li>
|
||||
<li><a href="#orga979472">2.6.2. Compute</a></li>
|
||||
<li><a href="#org615053c">2.6.3. Test</a></li>
|
||||
<li><a href="#org2929265">2.6.1. Get</a></li>
|
||||
<li><a href="#org283b4da">2.6.2. Compute</a></li>
|
||||
<li><a href="#orge77db3e">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc08d7fe">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org32a823c">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org7019f8e">2.7.1. Get</a></li>
|
||||
<li><a href="#org78addfb">2.7.2. Compute</a></li>
|
||||
<li><a href="#org3d60cec">2.7.3. Test</a></li>
|
||||
<li><a href="#org8990be5">2.7.1. Get</a></li>
|
||||
<li><a href="#org711505f">2.7.2. Compute</a></li>
|
||||
<li><a href="#orgcac8d1c">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org86902f1">2.8. Electron-nucleus potential</a>
|
||||
<li><a href="#org381e611">2.8. Electron-nucleus potential</a>
|
||||
<ul>
|
||||
<li><a href="#orgd21dbb2">2.8.1. Get</a></li>
|
||||
<li><a href="#org8d1baad">2.8.2. Compute</a></li>
|
||||
<li><a href="#org30c3a48">2.8.3. Test</a></li>
|
||||
<li><a href="#org6063e36">2.8.1. Get</a></li>
|
||||
<li><a href="#org2a19745">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgdbf8448">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -412,8 +412,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ed20bd" class="outline-2">
|
||||
<h2 id="org0ed20bd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgaa53e96" class="outline-2">
|
||||
<h2 id="orgaa53e96"><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-org0e6808a" class="outline-3">
|
||||
<h3 id="org0e6808a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgef914ae" class="outline-3">
|
||||
<h3 id="orgef914ae"><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-org42a1bef" class="outline-3">
|
||||
<h3 id="org42a1bef"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org63aba0c" class="outline-3">
|
||||
<h3 id="org63aba0c"><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-orga691e9c" class="outline-4">
|
||||
<h4 id="orga691e9c"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-org6729177" class="outline-4">
|
||||
<h4 id="org6729177"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf1057c9" class="outline-4">
|
||||
<h4 id="orgf1057c9"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-org34d5ee4" class="outline-4">
|
||||
<h4 id="org34d5ee4"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div 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-org55ef9bb" class="outline-4">
|
||||
<h4 id="org55ef9bb"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org2a472fb" class="outline-4">
|
||||
<h4 id="org2a472fb"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5f21a7" class="outline-4">
|
||||
<h4 id="orgb5f21a7"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-orgfff4f1f" class="outline-4">
|
||||
<h4 id="orgfff4f1f"><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-org0e71662" class="outline-3">
|
||||
<h3 id="org0e71662"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0a3b1aa" class="outline-3">
|
||||
<h3 id="org0a3b1aa"><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-org408d604" class="outline-3">
|
||||
<h3 id="org408d604"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org338d9ab" class="outline-3">
|
||||
<h3 id="org338d9ab"><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-org110cd55" class="outline-2">
|
||||
<h2 id="org110cd55"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3d31980" class="outline-2">
|
||||
<h2 id="org3d31980"><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-orgee5c55a" class="outline-3">
|
||||
<h3 id="orgee5c55a"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org5251946" class="outline-3">
|
||||
<h3 id="org5251946"><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-orgb9e46fa" class="outline-4">
|
||||
<h4 id="orgb9e46fa"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org3ed67af" class="outline-4">
|
||||
<h4 id="org3ed67af"><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-org1a3f30f" class="outline-4">
|
||||
<h4 id="org1a3f30f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org1f6ef4b" class="outline-4">
|
||||
<h4 id="org1f6ef4b"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org751bae6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org612d2b7" 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-orgae42ba7" class="outline-4">
|
||||
<h4 id="orgae42ba7"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1e99aa6" class="outline-4">
|
||||
<h4 id="org1e99aa6"><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-org4866799" class="outline-3">
|
||||
<h3 id="org4866799"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org2725eea" class="outline-3">
|
||||
<h3 id="org2725eea"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div 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-org350f489" class="outline-4">
|
||||
<h4 id="org350f489"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3dc38f" class="outline-4">
|
||||
<h4 id="orgd3dc38f"><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-org0f92fbf" class="outline-4">
|
||||
<h4 id="org0f92fbf"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7e86eb4" class="outline-4">
|
||||
<h4 id="org7e86eb4"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org96fe9f5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5be54cc" 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-org9bda6c6" class="outline-4">
|
||||
<h4 id="org9bda6c6"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org69c8a02" class="outline-4">
|
||||
<h4 id="org69c8a02"><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-org485370e" class="outline-3">
|
||||
<h3 id="org485370e"><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-orgd95ffa6" class="outline-3">
|
||||
<h3 id="orgd95ffa6"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div 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-org135155e" class="outline-4">
|
||||
<h4 id="org135155e"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org6a96c1c" class="outline-4">
|
||||
<h4 id="org6a96c1c"><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-orged75352" class="outline-4">
|
||||
<h4 id="orged75352"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org1d2e234" class="outline-4">
|
||||
<h4 id="org1d2e234"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgbf5aec4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8535c72" 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-org1287348" class="outline-4">
|
||||
<h4 id="org1287348"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orge5fcb96" class="outline-4">
|
||||
<h4 id="orge5fcb96"><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-orga439c38" class="outline-3">
|
||||
<h3 id="orga439c38"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
||||
<div id="outline-container-org9e3d839" class="outline-3">
|
||||
<h3 id="org9e3d839"><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-orgac87754" class="outline-4">
|
||||
<h4 id="orgac87754"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org18a46fa" class="outline-4">
|
||||
<h4 id="org18a46fa"><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-orgab696b9" class="outline-4">
|
||||
<h4 id="orgab696b9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgf03ab42" class="outline-4">
|
||||
<h4 id="orgf03ab42"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org5360094" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga9b5bc2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1604,8 +1604,8 @@ distance.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc26260" class="outline-4">
|
||||
<h4 id="orgdc26260"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org21f0280" class="outline-4">
|
||||
<h4 id="org21f0280"><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-org101a32f" class="outline-3">
|
||||
<h3 id="org101a32f"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-orgc4957ac" class="outline-3">
|
||||
<h3 id="orgc4957ac"><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-orgac545ab" class="outline-4">
|
||||
<h4 id="orgac545ab"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org2712616" class="outline-4">
|
||||
<h4 id="org2712616"><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-orgb43c781" class="outline-4">
|
||||
<h4 id="orgb43c781"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org264508d" class="outline-4">
|
||||
<h4 id="org264508d"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgf4e5278" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfce2a39" 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-orgb23a03b" class="outline-4">
|
||||
<h4 id="orgb23a03b"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgf72ce96" class="outline-4">
|
||||
<h4 id="orgf72ce96"><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-org546096d" class="outline-3">
|
||||
<h3 id="org546096d"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org2740aed" class="outline-3">
|
||||
<h3 id="org2740aed"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
||||
<div 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-orgd1fded6" class="outline-4">
|
||||
<h4 id="orgd1fded6"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org2929265" class="outline-4">
|
||||
<h4 id="org2929265"><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-orga979472" class="outline-4">
|
||||
<h4 id="orga979472"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org283b4da" class="outline-4">
|
||||
<h4 id="org283b4da"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgfa44cd7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4767f22" 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-org615053c" class="outline-4">
|
||||
<h4 id="org615053c"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orge77db3e" class="outline-4">
|
||||
<h4 id="orge77db3e"><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-orgc08d7fe" class="outline-3">
|
||||
<h3 id="orgc08d7fe"><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-org32a823c" class="outline-3">
|
||||
<h3 id="org32a823c"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div 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-org7019f8e" class="outline-4">
|
||||
<h4 id="org7019f8e"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-org8990be5" class="outline-4">
|
||||
<h4 id="org8990be5"><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-org78addfb" class="outline-4">
|
||||
<h4 id="org78addfb"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org711505f" class="outline-4">
|
||||
<h4 id="org711505f"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="orgb812dd9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc3e433e" 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-org3d60cec" class="outline-4">
|
||||
<h4 id="org3d60cec"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-orgcac8d1c" class="outline-4">
|
||||
<h4 id="orgcac8d1c"><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-org86902f1" class="outline-3">
|
||||
<h3 id="org86902f1"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
||||
<div id="outline-container-org381e611" class="outline-3">
|
||||
<h3 id="org381e611"><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-orgd21dbb2" class="outline-4">
|
||||
<h4 id="orgd21dbb2"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org6063e36" class="outline-4">
|
||||
<h4 id="org6063e36"><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-org8d1baad" class="outline-4">
|
||||
<h4 id="org8d1baad"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org2a19745" class="outline-4">
|
||||
<h4 id="org2a19745"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org2a9302b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2bcb962" 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-org30c3a48" class="outline-4">
|
||||
<h4 id="org30c3a48"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orgdbf8448" class="outline-4">
|
||||
<h4 id="orgdbf8448"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-8-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
||||
@ -2400,7 +2400,7 @@ rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org73f0c96">1. Decoding errors</a></li>
|
||||
<li><a href="#orga6fcd85">2. Data structure in context</a></li>
|
||||
<li><a href="#org88f2793">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org23d76d2">4. Get the error</a></li>
|
||||
<li><a href="#org5c16c60">5. Failing</a></li>
|
||||
<li><a href="#org98c7eaa">1. Decoding errors</a></li>
|
||||
<li><a href="#org6e9bd37">2. Data structure in context</a></li>
|
||||
<li><a href="#org4f856cd">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org1bf70a3">4. Get the error</a></li>
|
||||
<li><a href="#org1226c48">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org73f0c96" class="outline-2">
|
||||
<h2 id="org73f0c96"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org98c7eaa" class="outline-2">
|
||||
<h2 id="org98c7eaa"><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-orga6fcd85" class="outline-2">
|
||||
<h2 id="orga6fcd85"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-org6e9bd37" class="outline-2">
|
||||
<h2 id="org6e9bd37"><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-org88f2793" class="outline-2">
|
||||
<h2 id="org88f2793"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org4f856cd" class="outline-2">
|
||||
<h2 id="org4f856cd"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div 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-org23d76d2" class="outline-2">
|
||||
<h2 id="org23d76d2"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org1bf70a3" class="outline-2">
|
||||
<h2 id="org1bf70a3"><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-org5c16c60" class="outline-2">
|
||||
<h2 id="org5c16c60"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-org1226c48" class="outline-2">
|
||||
<h2 id="org1226c48"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
@ -639,7 +639,7 @@ For example, this function can be used as
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org6ffe616">1. Context</a>
|
||||
<li><a href="#org0094373">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgc6b3606">1.1. Data structure</a></li>
|
||||
<li><a href="#org3f2a759">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf9ae448">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgab01516">1.4. Test</a></li>
|
||||
<li><a href="#orgd379866">1.1. Data structure</a></li>
|
||||
<li><a href="#org7d33bcf">1.2. Access functions</a></li>
|
||||
<li><a href="#orgf2ee364">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgea34b71">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd71e8d">2. Computation</a>
|
||||
<li><a href="#orgda420bc">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org55c8e17">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#orgbe2f6b2">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgecc51f9">2.1.1. Get</a></li>
|
||||
<li><a href="#orgaff4252">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgb22b282">2.1.3. Test</a></li>
|
||||
<li><a href="#orgd14352e">2.1.1. Get</a></li>
|
||||
<li><a href="#orga33e554">2.1.2. Compute</a></li>
|
||||
<li><a href="#org0c2aa55">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org535d5da">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org3a6ff63">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc153d18">2.2.1. Get</a></li>
|
||||
<li><a href="#org2093253">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3489f7c">2.2.3. Test</a></li>
|
||||
<li><a href="#orgcc06929">2.2.1. Get</a></li>
|
||||
<li><a href="#org7a6904b">2.2.2. Compute</a></li>
|
||||
<li><a href="#org3af8fd9">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbe7d1ab">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#org9ea219f">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbe3ee63">2.3.1. Get</a></li>
|
||||
<li><a href="#orgba7f7f0">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge5685e5">2.3.3. Test</a></li>
|
||||
<li><a href="#org2c4a159">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc483116">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge83d02d">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8acd4c4">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org2dd7af1">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3b47009">2.4.1. Get</a></li>
|
||||
<li><a href="#org7690697">2.4.2. Compute</a></li>
|
||||
<li><a href="#org60d9ae4">2.4.3. Test</a></li>
|
||||
<li><a href="#org161a37e">2.4.1. Get</a></li>
|
||||
<li><a href="#org7484002">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgb129ae5">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7d8769b">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org357698f">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgbd90166">2.5.1. Get</a></li>
|
||||
<li><a href="#org5d056a9">2.5.2. Compute</a></li>
|
||||
<li><a href="#org1c82249">2.5.3. Test</a></li>
|
||||
<li><a href="#orga48bb78">2.5.1. Get</a></li>
|
||||
<li><a href="#org3c997fc">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgbde84a0">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge9f8b8b">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#orgef81f64">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org6ef8e1d">2.6.1. Get</a></li>
|
||||
<li><a href="#org3adf205">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgfd8deaa">2.6.3. Test</a></li>
|
||||
<li><a href="#org2eb1cb3">2.6.1. Get</a></li>
|
||||
<li><a href="#org5edbea1">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgc167c83">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbcd9d53">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org4fbac4a">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgca09549">2.7.1. Get</a></li>
|
||||
<li><a href="#org3e34ccc">2.7.2. Compute</a></li>
|
||||
<li><a href="#org805f30e">2.7.3. Test</a></li>
|
||||
<li><a href="#orgbabf287">2.7.1. Get</a></li>
|
||||
<li><a href="#org1e58c3e">2.7.2. Compute</a></li>
|
||||
<li><a href="#org968d4b8">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9b17d20">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgb264ac3">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org2dfc712">2.8.1. Get</a></li>
|
||||
<li><a href="#org156c4b3">2.8.2. Compute</a></li>
|
||||
<li><a href="#orga4430f8">2.8.3. Test</a></li>
|
||||
<li><a href="#org7e8ccfd">2.8.1. Get</a></li>
|
||||
<li><a href="#org8bc3cd7">2.8.2. Compute</a></li>
|
||||
<li><a href="#org11141af">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orged15bb9">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org29fc2df">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgfecc4b9">2.9.1. Get</a></li>
|
||||
<li><a href="#org34dd758">2.9.2. Compute</a></li>
|
||||
<li><a href="#org70cbf30">2.9.3. Test</a></li>
|
||||
<li><a href="#orgfc7d1f0">2.9.1. Get</a></li>
|
||||
<li><a href="#org0e837f9">2.9.2. Compute</a></li>
|
||||
<li><a href="#org0f812cf">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org553b623">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orga3acc8d">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgefc3d97">2.10.1. Get</a></li>
|
||||
<li><a href="#org7f813eb">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgd9bea3f">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org2513bc9">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org91ed394">2.10.5. Test</a></li>
|
||||
<li><a href="#org12b83ff">2.10.1. Get</a></li>
|
||||
<li><a href="#org1384ccd">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#orgfb52bd8">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#orgadf1ecb">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org4e3e743">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6c301ac">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org444f1d0">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgc849e2c">2.11.1. Get</a></li>
|
||||
<li><a href="#orge2e2eae">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgd77c10f">2.11.3. Test</a></li>
|
||||
<li><a href="#org7704dc8">2.11.1. Get</a></li>
|
||||
<li><a href="#org60455ac">2.11.2. Compute</a></li>
|
||||
<li><a href="#org9717e23">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdca795f">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#orgbb8aeba">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org0495eb6">2.12.1. Get</a></li>
|
||||
<li><a href="#orga4c0551">2.12.2. Compute</a></li>
|
||||
<li><a href="#org36a6b67">2.12.3. Test</a></li>
|
||||
<li><a href="#orgfce4174">2.12.1. Get</a></li>
|
||||
<li><a href="#org08b2d9d">2.12.2. Compute</a></li>
|
||||
<li><a href="#orgf624ab8">2.12.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -435,14 +435,14 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ffe616" class="outline-2">
|
||||
<h2 id="org6ffe616"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org0094373" class="outline-2">
|
||||
<h2 id="org0094373"><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="orgd70afdf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgba9b6da" 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="org9ac66ed"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="org595944b"><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-orgc6b3606" class="outline-3">
|
||||
<h3 id="orgc6b3606"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgd379866" class="outline-3">
|
||||
<h3 id="orgd379866"><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-org3f2a759" class="outline-3">
|
||||
<h3 id="org3f2a759"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7d33bcf" class="outline-3">
|
||||
<h3 id="org7d33bcf"><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-orgf9ae448" class="outline-3">
|
||||
<h3 id="orgf9ae448"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgf2ee364" class="outline-3">
|
||||
<h3 id="orgf2ee364"><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-orgab01516" class="outline-3">
|
||||
<h3 id="orgab01516"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgea34b71" class="outline-3">
|
||||
<h3 id="orgea34b71"><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-orgcd71e8d" class="outline-2">
|
||||
<h2 id="orgcd71e8d"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orgda420bc" class="outline-2">
|
||||
<h2 id="orgda420bc"><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-org55c8e17" class="outline-3">
|
||||
<h3 id="org55c8e17"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-orgbe2f6b2" class="outline-3">
|
||||
<h3 id="orgbe2f6b2"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div 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-orgecc51f9" class="outline-4">
|
||||
<h4 id="orgecc51f9"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgd14352e" class="outline-4">
|
||||
<h4 id="orgd14352e"><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-orgaff4252" class="outline-4">
|
||||
<h4 id="orgaff4252"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga33e554" class="outline-4">
|
||||
<h4 id="orga33e554"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orga17dd37" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9b5a332" 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-orgb22b282" class="outline-4">
|
||||
<h4 id="orgb22b282"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org0c2aa55" class="outline-4">
|
||||
<h4 id="org0c2aa55"><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-org535d5da" class="outline-3">
|
||||
<h3 id="org535d5da"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org3a6ff63" class="outline-3">
|
||||
<h3 id="org3a6ff63"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div 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-orgc153d18" class="outline-4">
|
||||
<h4 id="orgc153d18"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-orgcc06929" class="outline-4">
|
||||
<h4 id="orgcc06929"><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-org2093253" class="outline-4">
|
||||
<h4 id="org2093253"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org7a6904b" class="outline-4">
|
||||
<h4 id="org7a6904b"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="orgd373af9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0d64645" 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-org3489f7c" class="outline-4">
|
||||
<h4 id="org3489f7c"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org3af8fd9" class="outline-4">
|
||||
<h4 id="org3af8fd9"><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-orgbe7d1ab" class="outline-3">
|
||||
<h3 id="orgbe7d1ab"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-org9ea219f" class="outline-3">
|
||||
<h3 id="org9ea219f"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div 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-orgbe3ee63" class="outline-4">
|
||||
<h4 id="orgbe3ee63"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org2c4a159" class="outline-4">
|
||||
<h4 id="org2c4a159"><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-orgba7f7f0" class="outline-4">
|
||||
<h4 id="orgba7f7f0"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc483116" class="outline-4">
|
||||
<h4 id="orgc483116"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org3a38ab1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc94e47a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orge5685e5" class="outline-4">
|
||||
<h4 id="orge5685e5"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orge83d02d" class="outline-4">
|
||||
<h4 id="orge83d02d"><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-org8acd4c4" class="outline-3">
|
||||
<h3 id="org8acd4c4"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org2dd7af1" class="outline-3">
|
||||
<h3 id="org2dd7af1"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div 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-org3b47009" class="outline-4">
|
||||
<h4 id="org3b47009"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-org161a37e" class="outline-4">
|
||||
<h4 id="org161a37e"><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-org7690697" class="outline-4">
|
||||
<h4 id="org7690697"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org7484002" class="outline-4">
|
||||
<h4 id="org7484002"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1d8c03f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org43060f8" 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-org60d9ae4" class="outline-4">
|
||||
<h4 id="org60d9ae4"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-orgb129ae5" class="outline-4">
|
||||
<h4 id="orgb129ae5"><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-org7d8769b" class="outline-3">
|
||||
<h3 id="org7d8769b"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org357698f" class="outline-3">
|
||||
<h3 id="org357698f"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div 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-orgbd90166" class="outline-4">
|
||||
<h4 id="orgbd90166"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-orga48bb78" class="outline-4">
|
||||
<h4 id="orga48bb78"><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-org5d056a9" class="outline-4">
|
||||
<h4 id="org5d056a9"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org3c997fc" class="outline-4">
|
||||
<h4 id="org3c997fc"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org93a9c83" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ff7242" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org1c82249" class="outline-4">
|
||||
<h4 id="org1c82249"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgbde84a0" class="outline-4">
|
||||
<h4 id="orgbde84a0"><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-orge9f8b8b" class="outline-3">
|
||||
<h3 id="orge9f8b8b"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgef81f64" class="outline-3">
|
||||
<h3 id="orgef81f64"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div 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-org6ef8e1d" class="outline-4">
|
||||
<h4 id="org6ef8e1d"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org2eb1cb3" class="outline-4">
|
||||
<h4 id="org2eb1cb3"><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-org3adf205" class="outline-4">
|
||||
<h4 id="org3adf205"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org5edbea1" class="outline-4">
|
||||
<h4 id="org5edbea1"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org1caf8bf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org75bcfc9" 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-orgfd8deaa" class="outline-4">
|
||||
<h4 id="orgfd8deaa"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgc167c83" class="outline-4">
|
||||
<h4 id="orgc167c83"><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-orgbcd9d53" class="outline-3">
|
||||
<h3 id="orgbcd9d53"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org4fbac4a" class="outline-3">
|
||||
<h3 id="org4fbac4a"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div 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-orgca09549" class="outline-4">
|
||||
<h4 id="orgca09549"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orgbabf287" class="outline-4">
|
||||
<h4 id="orgbabf287"><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-org3e34ccc" class="outline-4">
|
||||
<h4 id="org3e34ccc"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org1e58c3e" class="outline-4">
|
||||
<h4 id="org1e58c3e"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org4db77f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org2a986ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org805f30e" class="outline-4">
|
||||
<h4 id="org805f30e"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org968d4b8" class="outline-4">
|
||||
<h4 id="org968d4b8"><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-org9b17d20" class="outline-3">
|
||||
<h3 id="org9b17d20"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgb264ac3" class="outline-3">
|
||||
<h3 id="orgb264ac3"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div 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-org2dfc712" class="outline-4">
|
||||
<h4 id="org2dfc712"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org7e8ccfd" class="outline-4">
|
||||
<h4 id="org7e8ccfd"><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-org156c4b3" class="outline-4">
|
||||
<h4 id="org156c4b3"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-org8bc3cd7" class="outline-4">
|
||||
<h4 id="org8bc3cd7"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="org55973b5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7160c1" 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-orga4430f8" class="outline-4">
|
||||
<h4 id="orga4430f8"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-org11141af" class="outline-4">
|
||||
<h4 id="org11141af"><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-orged15bb9" class="outline-3">
|
||||
<h3 id="orged15bb9"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org29fc2df" class="outline-3">
|
||||
<h3 id="org29fc2df"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div 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-orgfecc4b9" class="outline-4">
|
||||
<h4 id="orgfecc4b9"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-orgfc7d1f0" class="outline-4">
|
||||
<h4 id="orgfc7d1f0"><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-org34dd758" class="outline-4">
|
||||
<h4 id="org34dd758"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org0e837f9" class="outline-4">
|
||||
<h4 id="org0e837f9"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="org613d90d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8575c8f" 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-org70cbf30" class="outline-4">
|
||||
<h4 id="org70cbf30"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-org0f812cf" class="outline-4">
|
||||
<h4 id="org0f812cf"><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-org553b623" class="outline-3">
|
||||
<h3 id="org553b623"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orga3acc8d" class="outline-3">
|
||||
<h3 id="orga3acc8d"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div 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-orgefc3d97" class="outline-4">
|
||||
<h4 id="orgefc3d97"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-org12b83ff" class="outline-4">
|
||||
<h4 id="org12b83ff"><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-org7f813eb" class="outline-4">
|
||||
<h4 id="org7f813eb"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-org1384ccd" class="outline-4">
|
||||
<h4 id="org1384ccd"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-2">
|
||||
<table id="orgf3ae828" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc998ea8" 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-orgd9bea3f" class="outline-4">
|
||||
<h4 id="orgd9bea3f"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-orgfb52bd8" class="outline-4">
|
||||
<h4 id="orgfb52bd8"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-3">
|
||||
<table id="org7237783" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgad0fc62" 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-org2513bc9" class="outline-4">
|
||||
<h4 id="org2513bc9"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-orgadf1ecb" class="outline-4">
|
||||
<h4 id="orgadf1ecb"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div class="outline-text-4" id="text-2-10-4">
|
||||
<table id="org5f2e562" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7a73d66" 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-org91ed394" class="outline-4">
|
||||
<h4 id="org91ed394"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-org4e3e743" class="outline-4">
|
||||
<h4 id="org4e3e743"><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-org6c301ac" class="outline-3">
|
||||
<h3 id="org6c301ac"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org444f1d0" class="outline-3">
|
||||
<h3 id="org444f1d0"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div 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-orgc849e2c" class="outline-4">
|
||||
<h4 id="orgc849e2c"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-org7704dc8" class="outline-4">
|
||||
<h4 id="org7704dc8"><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-orge2e2eae" class="outline-4">
|
||||
<h4 id="orge2e2eae"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-org60455ac" class="outline-4">
|
||||
<h4 id="org60455ac"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orgdc527b1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org09a0705" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd77c10f" class="outline-4">
|
||||
<h4 id="orgd77c10f"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-org9717e23" class="outline-4">
|
||||
<h4 id="org9717e23"><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-orgdca795f" class="outline-3">
|
||||
<h3 id="orgdca795f"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-orgbb8aeba" class="outline-3">
|
||||
<h3 id="orgbb8aeba"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div 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-org0495eb6" class="outline-4">
|
||||
<h4 id="org0495eb6"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-orgfce4174" class="outline-4">
|
||||
<h4 id="orgfce4174"><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-orga4c0551" class="outline-4">
|
||||
<h4 id="orga4c0551"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-org08b2d9d" class="outline-4">
|
||||
<h4 id="org08b2d9d"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="orgf719dfe" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3794655" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org36a6b67" class="outline-4">
|
||||
<h4 id="org36a6b67"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-orgf624ab8" class="outline-4">
|
||||
<h4 id="orgf624ab8"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-12-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Check if Jastrow is properly initialized </span>*/
|
||||
@ -4138,7 +4138,7 @@ rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#orgd7c5dbd">1. Context</a>
|
||||
<li><a href="#orgcd150df">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org1b976fb">1.1. Data structure</a></li>
|
||||
<li><a href="#org557d11a">1.1. Data structure</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org5a93d59">2. Computation</a>
|
||||
<li><a href="#org4fee529">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org1483320">2.1. Kinetic energy</a>
|
||||
<li><a href="#orgbeb9438">2.1. Kinetic energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgece021b">2.1.1. Get</a></li>
|
||||
<li><a href="#orge233580">2.1.2. Provide</a></li>
|
||||
<li><a href="#org1cb548f">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgd0bd677">2.1.4. Test</a></li>
|
||||
<li><a href="#orgfb3e788">2.1.1. Get</a></li>
|
||||
<li><a href="#org1de5166">2.1.2. Provide</a></li>
|
||||
<li><a href="#org23d1a0d">2.1.3. Compute kinetic enregy</a></li>
|
||||
<li><a href="#orgf3286dc">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6fc4cf4">2.2. Potential energy</a>
|
||||
<li><a href="#org8374fb4">2.2. Potential energy</a>
|
||||
<ul>
|
||||
<li><a href="#org64325eb">2.2.1. Get</a></li>
|
||||
<li><a href="#org897e0b9">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgcbf0250">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org8f532f3">2.2.4. Test</a></li>
|
||||
<li><a href="#org7b5636c">2.2.1. Get</a></li>
|
||||
<li><a href="#orgf6e266f">2.2.2. Provide</a></li>
|
||||
<li><a href="#orgf65767e">2.2.3. Compute potential enregy</a></li>
|
||||
<li><a href="#org1103b00">2.2.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org27f1c27">2.3. Local energy</a>
|
||||
<li><a href="#org8738d2d">2.3. Local energy</a>
|
||||
<ul>
|
||||
<li><a href="#org1c0e0a3">2.3.1. Get</a></li>
|
||||
<li><a href="#org29885e9">2.3.2. Provide</a></li>
|
||||
<li><a href="#org2a99395">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#orgd5e89ea">2.3.4. Test</a></li>
|
||||
<li><a href="#org28ad1f6">2.3.1. Get</a></li>
|
||||
<li><a href="#orgf561e8c">2.3.2. Provide</a></li>
|
||||
<li><a href="#org63e9c75">2.3.3. Compute local enregy</a></li>
|
||||
<li><a href="#org20a438d">2.3.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org93aedb7">2.4. Drift vector</a>
|
||||
<li><a href="#org420d3dc">2.4. Drift vector</a>
|
||||
<ul>
|
||||
<li><a href="#org08fccbb">2.4.1. Get</a></li>
|
||||
<li><a href="#org7dbbf88">2.4.2. Provide</a></li>
|
||||
<li><a href="#orgabf6cc5">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#org4961b5b">2.4.4. Test</a></li>
|
||||
<li><a href="#orgc9b4fdb">2.4.1. Get</a></li>
|
||||
<li><a href="#orgbdf0d1e">2.4.2. Provide</a></li>
|
||||
<li><a href="#orge9d4b7a">2.4.3. Compute drift vector</a></li>
|
||||
<li><a href="#orga252c20">2.4.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -378,8 +378,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd7c5dbd" class="outline-2">
|
||||
<h2 id="orgd7c5dbd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgcd150df" class="outline-2">
|
||||
<h2 id="orgcd150df"><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-org1b976fb" class="outline-3">
|
||||
<h3 id="org1b976fb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org557d11a" class="outline-3">
|
||||
<h3 id="org557d11a"><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-org5a93d59" class="outline-2">
|
||||
<h2 id="org5a93d59"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org4fee529" class="outline-2">
|
||||
<h2 id="org4fee529"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org1483320" class="outline-3">
|
||||
<h3 id="org1483320"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
||||
<div id="outline-container-orgbeb9438" class="outline-3">
|
||||
<h3 id="orgbeb9438"><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-orgece021b" class="outline-4">
|
||||
<h4 id="orgece021b"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgfb3e788" class="outline-4">
|
||||
<h4 id="orgfb3e788"><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-orge233580" class="outline-4">
|
||||
<h4 id="orge233580"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org1de5166" class="outline-4">
|
||||
<h4 id="org1de5166"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1cb548f" class="outline-4">
|
||||
<h4 id="org1cb548f"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div id="outline-container-org23d1a0d" class="outline-4">
|
||||
<h4 id="org23d1a0d"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org318f87c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org31f07cc" 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-orgd0bd677" class="outline-4">
|
||||
<h4 id="orgd0bd677"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-orgf3286dc" class="outline-4">
|
||||
<h4 id="orgf3286dc"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org6fc4cf4" class="outline-3">
|
||||
<h3 id="org6fc4cf4"><span class="section-number-3">2.2</span> Potential energy</h3>
|
||||
<div id="outline-container-org8374fb4" class="outline-3">
|
||||
<h3 id="org8374fb4"><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-org64325eb" class="outline-4">
|
||||
<h4 id="org64325eb"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org7b5636c" class="outline-4">
|
||||
<h4 id="org7b5636c"><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-org897e0b9" class="outline-4">
|
||||
<h4 id="org897e0b9"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf6e266f" class="outline-4">
|
||||
<h4 id="orgf6e266f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcbf0250" class="outline-4">
|
||||
<h4 id="orgcbf0250"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div id="outline-container-orgf65767e" class="outline-4">
|
||||
<h4 id="orgf65767e"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<table id="org3977b8b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb37b1da" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -963,12 +963,12 @@ contributions.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f532f3" class="outline-4">
|
||||
<h4 id="org8f532f3"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
<div id="outline-container-org1103b00" class="outline-4">
|
||||
<h4 id="org1103b00"><span class="section-number-4">2.2.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org27f1c27" class="outline-3">
|
||||
<h3 id="org27f1c27"><span class="section-number-3">2.3</span> Local energy</h3>
|
||||
<div id="outline-container-org8738d2d" class="outline-3">
|
||||
<h3 id="org8738d2d"><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-org1c0e0a3" class="outline-4">
|
||||
<h4 id="org1c0e0a3"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org28ad1f6" class="outline-4">
|
||||
<h4 id="org28ad1f6"><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-org29885e9" class="outline-4">
|
||||
<h4 id="org29885e9"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
<div id="outline-container-orgf561e8c" class="outline-4">
|
||||
<h4 id="orgf561e8c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a99395" class="outline-4">
|
||||
<h4 id="org2a99395"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div id="outline-container-org63e9c75" class="outline-4">
|
||||
<h4 id="org63e9c75"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<table id="org1651685" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org351f16e" 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-orgd5e89ea" class="outline-4">
|
||||
<h4 id="orgd5e89ea"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
<div id="outline-container-org20a438d" class="outline-4">
|
||||
<h4 id="org20a438d"><span class="section-number-4">2.3.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org93aedb7" class="outline-3">
|
||||
<h3 id="org93aedb7"><span class="section-number-3">2.4</span> Drift vector</h3>
|
||||
<div id="outline-container-org420d3dc" class="outline-3">
|
||||
<h3 id="org420d3dc"><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-org08fccbb" class="outline-4">
|
||||
<h4 id="org08fccbb"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgc9b4fdb" class="outline-4">
|
||||
<h4 id="orgc9b4fdb"><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-org7dbbf88" class="outline-4">
|
||||
<h4 id="org7dbbf88"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
<div id="outline-container-orgbdf0d1e" class="outline-4">
|
||||
<h4 id="orgbdf0d1e"><span class="section-number-4">2.4.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgabf6cc5" class="outline-4">
|
||||
<h4 id="orgabf6cc5"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div id="outline-container-orge9d4b7a" class="outline-4">
|
||||
<h4 id="orge9d4b7a"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
||||
<div class="outline-text-4" id="text-2-4-3">
|
||||
<table id="orge52e617" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7c7cf00" 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-org4961b5b" class="outline-4">
|
||||
<h4 id="org4961b5b"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
<div id="outline-container-orga252c20" class="outline-4">
|
||||
<h4 id="orga252c20"><span class="section-number-4">2.4.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org1382460">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org4fd76c0">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgde6cd14">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#orgf084584">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org01c6a7b">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgcb0817a">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1382460" class="outline-2">
|
||||
<h2 id="org1382460"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-orgf084584" class="outline-2">
|
||||
<h2 id="orgf084584"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div 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-org4fd76c0" class="outline-2">
|
||||
<h2 id="org4fd76c0"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org01c6a7b" class="outline-2">
|
||||
<h2 id="org01c6a7b"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div 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-orgde6cd14" class="outline-2">
|
||||
<h2 id="orgde6cd14"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-orgcb0817a" class="outline-2">
|
||||
<h2 id="orgcb0817a"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#orgb0b01d7">1. Context</a>
|
||||
<li><a href="#org4e1df57">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgec74b8e">1.1. Data structure</a></li>
|
||||
<li><a href="#org03f22b8">1.2. Access functions</a></li>
|
||||
<li><a href="#org96134e3">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf9fc40d">1.1. Data structure</a></li>
|
||||
<li><a href="#org1f26b6e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgd86c1d3">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga40401b">2. Computation</a>
|
||||
<li><a href="#org0899787">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org3d8284e">2.1. Computation of MOs</a>
|
||||
<li><a href="#org0be730b">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org15cc9d3">2.1.1. Get</a></li>
|
||||
<li><a href="#org198af9c">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0e29b2c">2.1.3. Compute</a></li>
|
||||
<li><a href="#orgeb0540a">2.1.4. Test</a></li>
|
||||
<li><a href="#orgf2c96b4">2.1.1. Get</a></li>
|
||||
<li><a href="#org5d2a754">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgd17d11a">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3bec136">2.1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0b01d7" class="outline-2">
|
||||
<h2 id="orgb0b01d7"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org4e1df57" class="outline-2">
|
||||
<h2 id="org4e1df57"><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-orgec74b8e" class="outline-3">
|
||||
<h3 id="orgec74b8e"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orgf9fc40d" class="outline-3">
|
||||
<h3 id="orgf9fc40d"><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-org03f22b8" class="outline-3">
|
||||
<h3 id="org03f22b8"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org1f26b6e" class="outline-3">
|
||||
<h3 id="org1f26b6e"><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-org96134e3" class="outline-3">
|
||||
<h3 id="org96134e3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd86c1d3" class="outline-3">
|
||||
<h3 id="orgd86c1d3"><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-orga40401b" class="outline-2">
|
||||
<h2 id="orga40401b"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org0899787" class="outline-2">
|
||||
<h2 id="org0899787"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3d8284e" class="outline-3">
|
||||
<h3 id="org3d8284e"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org0be730b" class="outline-3">
|
||||
<h3 id="org0be730b"><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-org15cc9d3" class="outline-4">
|
||||
<h4 id="org15cc9d3"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgf2c96b4" class="outline-4">
|
||||
<h4 id="orgf2c96b4"><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-org198af9c" class="outline-4">
|
||||
<h4 id="org198af9c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-org5d2a754" class="outline-4">
|
||||
<h4 id="org5d2a754"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e29b2c" class="outline-4">
|
||||
<h4 id="org0e29b2c"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-orgd17d11a" class="outline-4">
|
||||
<h4 id="orgd17d11a"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="org1721909" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org39a7749" 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-orgeb0540a" class="outline-4">
|
||||
<h4 id="orgeb0540a"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org3bec136" class="outline-4">
|
||||
<h4 id="org3bec136"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org02cd6bd">1. Context</a>
|
||||
<li><a href="#orgf4062e6">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orgd20a1e1">1.1. Data structure</a></li>
|
||||
<li><a href="#org55a8f76">1.2. Access functions</a></li>
|
||||
<li><a href="#org3e3aee0">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6162689">1.4. Test</a></li>
|
||||
<li><a href="#orga6ce279">1.1. Data structure</a></li>
|
||||
<li><a href="#org679c7db">1.2. Access functions</a></li>
|
||||
<li><a href="#org213070d">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf5d0251">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8230f17">2. Computation</a>
|
||||
<li><a href="#org311c073">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orga1e4f0a">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org4e8f9c6">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org58f01c2">2.1.1. Get</a></li>
|
||||
<li><a href="#orgd7fd0b9">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgec0489b">2.1.3. Test</a></li>
|
||||
<li><a href="#orgdf96d0e">2.1.1. Get</a></li>
|
||||
<li><a href="#org9d1c8e7">2.1.2. Compute</a></li>
|
||||
<li><a href="#orge4bcd40">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org57d8910">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#org5c70038">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc17fde">2.2.1. Get</a></li>
|
||||
<li><a href="#org6957560">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgad28c24">2.2.3. Test</a></li>
|
||||
<li><a href="#org6766044">2.2.1. Get</a></li>
|
||||
<li><a href="#org84132b6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2476770">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfd6fe9c">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgc20745e">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#orgfcc2898">2.3.1. Get</a></li>
|
||||
<li><a href="#orgb7bb281">2.3.2. Compute</a></li>
|
||||
<li><a href="#org0caea9f">2.3.3. Test</a></li>
|
||||
<li><a href="#org7480cec">2.3.1. Get</a></li>
|
||||
<li><a href="#orga9fee22">2.3.2. Compute</a></li>
|
||||
<li><a href="#org91f869a">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -370,8 +370,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org02cd6bd" class="outline-2">
|
||||
<h2 id="org02cd6bd"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgf4062e6" class="outline-2">
|
||||
<h2 id="orgf4062e6"><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-orgd20a1e1" class="outline-3">
|
||||
<h3 id="orgd20a1e1"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga6ce279" class="outline-3">
|
||||
<h3 id="orga6ce279"><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-org55a8f76" class="outline-3">
|
||||
<h3 id="org55a8f76"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org679c7db" class="outline-3">
|
||||
<h3 id="org679c7db"><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-org3e3aee0" class="outline-3">
|
||||
<h3 id="org3e3aee0"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org213070d" class="outline-3">
|
||||
<h3 id="org213070d"><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-org6162689" class="outline-3">
|
||||
<h3 id="org6162689"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf5d0251" class="outline-3">
|
||||
<h3 id="orgf5d0251"><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-org8230f17" class="outline-2">
|
||||
<h2 id="org8230f17"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org311c073" class="outline-2">
|
||||
<h2 id="org311c073"><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-orga1e4f0a" class="outline-3">
|
||||
<h3 id="orga1e4f0a"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org4e8f9c6" class="outline-3">
|
||||
<h3 id="org4e8f9c6"><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-org58f01c2" class="outline-4">
|
||||
<h4 id="org58f01c2"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgdf96d0e" class="outline-4">
|
||||
<h4 id="orgdf96d0e"><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-orgd7fd0b9" class="outline-4">
|
||||
<h4 id="orgd7fd0b9"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org9d1c8e7" class="outline-4">
|
||||
<h4 id="org9d1c8e7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc54a740" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf51bf6" 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-orgec0489b" class="outline-4">
|
||||
<h4 id="orgec0489b"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orge4bcd40" class="outline-4">
|
||||
<h4 id="orge4bcd40"><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-org57d8910" class="outline-3">
|
||||
<h3 id="org57d8910"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-org5c70038" class="outline-3">
|
||||
<h3 id="org5c70038"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
</div>
|
||||
<div id="outline-container-orgdc17fde" class="outline-4">
|
||||
<h4 id="orgdc17fde"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org6766044" class="outline-4">
|
||||
<h4 id="org6766044"><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-org6957560" class="outline-4">
|
||||
<h4 id="org6957560"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org84132b6" class="outline-4">
|
||||
<h4 id="org84132b6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org70e63b9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge662b4c" 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-orgad28c24" class="outline-4">
|
||||
<h4 id="orgad28c24"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org2476770" class="outline-4">
|
||||
<h4 id="org2476770"><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-orgfd6fe9c" class="outline-3">
|
||||
<h3 id="orgfd6fe9c"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgc20745e" class="outline-3">
|
||||
<h3 id="orgc20745e"><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-orgfcc2898" class="outline-4">
|
||||
<h4 id="orgfcc2898"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org7480cec" class="outline-4">
|
||||
<h4 id="org7480cec"><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-orgb7bb281" class="outline-4">
|
||||
<h4 id="orgb7bb281"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orga9fee22" class="outline-4">
|
||||
<h4 id="orga9fee22"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org74a8561" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org80b7ac1" 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-org0caea9f" class="outline-4">
|
||||
<h4 id="org0caea9f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org91f869a" class="outline-4">
|
||||
<h4 id="org91f869a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1061,7 +1061,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org1d64084">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org8c11520">2. Precision</a></li>
|
||||
<li><a href="#orgd801f0b">3. Range</a></li>
|
||||
<li><a href="#orgb3f2cfa">4. Helper functions</a></li>
|
||||
<li><a href="#orgb56e3a9">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#orgacc9f56">2. Precision</a></li>
|
||||
<li><a href="#org2dd7f44">3. Range</a></li>
|
||||
<li><a href="#orgbf9045e">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1d64084" class="outline-2">
|
||||
<h2 id="org1d64084"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgb56e3a9" class="outline-2">
|
||||
<h2 id="orgb56e3a9"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div 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="org122aeee" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0ad76c8" 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-org8c11520" class="outline-2">
|
||||
<h2 id="org8c11520"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-orgacc9f56" class="outline-2">
|
||||
<h2 id="orgacc9f56"><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-orgd801f0b" class="outline-2">
|
||||
<h2 id="orgd801f0b"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org2dd7f44" class="outline-2">
|
||||
<h2 id="org2dd7f44"><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-orgb3f2cfa" class="outline-2">
|
||||
<h2 id="orgb3f2cfa"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-orgbf9045e" class="outline-2">
|
||||
<h2 id="orgbf9045e"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#orga2bdfef">1. Headers</a></li>
|
||||
<li><a href="#org02c1aa2">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#orgd2831b5">1. Headers</a></li>
|
||||
<li><a href="#orgbd0c3a2">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org3718654">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org285900e">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge434d5f">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org3449708">2.1.2. C header</a></li>
|
||||
<li><a href="#orge24cfaf">2.1.3. C source</a></li>
|
||||
<li><a href="#org658f5ba">2.1.4. Performance</a></li>
|
||||
<li><a href="#org70af7bd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orge028326">2.1.2. C header</a></li>
|
||||
<li><a href="#org2a604b7">2.1.3. C source</a></li>
|
||||
<li><a href="#orgca52caf">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0c3d5d">3. Woodbury 2x2</a>
|
||||
<li><a href="#org0408982">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org14a87d0">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgf5ed6a2">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgee1d095">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org03eb635">3.1.2. C header</a></li>
|
||||
<li><a href="#org4d4faf1">3.1.3. C source</a></li>
|
||||
<li><a href="#orgecdc75e">3.1.4. Performance</a></li>
|
||||
<li><a href="#org626b28c">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org1d0d93a">3.1.2. C header</a></li>
|
||||
<li><a href="#org5e965f7">3.1.3. C source</a></li>
|
||||
<li><a href="#orgae51479">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb77a52d">4. Woodbury 3x3</a>
|
||||
<li><a href="#org70b9aab">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgedebaf3">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org65c4d69">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#org70cd571">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgab3e3de">4.1.2. C header</a></li>
|
||||
<li><a href="#org4857467">4.1.3. C source</a></li>
|
||||
<li><a href="#org6570550">4.1.4. Performance…</a></li>
|
||||
<li><a href="#org10b3521">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org2614c5c">4.1.2. C header</a></li>
|
||||
<li><a href="#org33a6e37">4.1.3. C source</a></li>
|
||||
<li><a href="#org33fef1b">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org834570d">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgbeb5049">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orgf882dac">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#org18fb0fa">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org902fd2b">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgd5656f2">5.1.2. C header</a></li>
|
||||
<li><a href="#org2f86398">5.1.3. C source</a></li>
|
||||
<li><a href="#org44f119e">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org86b317f">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb94e934">5.1.2. C header</a></li>
|
||||
<li><a href="#org5966646">5.1.3. C source</a></li>
|
||||
<li><a href="#org8c49583">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0802a03">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#org3b4638e">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org41cab73">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgffb35df">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgf7caae5">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org062cbbb">6.1.2. C header</a></li>
|
||||
<li><a href="#org0ee9cda">6.1.3. C source</a></li>
|
||||
<li><a href="#org3ec4d5c">6.1.4. Performance…</a></li>
|
||||
<li><a href="#org7e18163">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org596fccb">6.1.2. C header</a></li>
|
||||
<li><a href="#org1162044">6.1.3. C source</a></li>
|
||||
<li><a href="#orgba7b6f1">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org09a6b96">7. Helper Functions</a>
|
||||
<li><a href="#org3baa9d8">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org957eb78">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org536ca3d">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org08640b5">7.1.1. Requirements</a></li>
|
||||
<li><a href="#org595fbb8">7.1.2. C header</a></li>
|
||||
<li><a href="#org9be0ff4">7.1.3. C source</a></li>
|
||||
<li><a href="#org0279db6">7.1.4. Performance</a></li>
|
||||
<li><a href="#orga3b750d">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgdac7362">7.1.2. C header</a></li>
|
||||
<li><a href="#org60950fa">7.1.3. C source</a></li>
|
||||
<li><a href="#orgb3ba538">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2746c9a">8. End of files</a></li>
|
||||
<li><a href="#org139963a">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga2bdfef" class="outline-2">
|
||||
<h2 id="orga2bdfef"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-orgd2831b5" class="outline-2">
|
||||
<h2 id="orgd2831b5"><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-org02c1aa2" class="outline-2">
|
||||
<h2 id="org02c1aa2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgbd0c3a2" class="outline-2">
|
||||
<h2 id="orgbd0c3a2"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org3718654" class="outline-3">
|
||||
<h3 id="org3718654"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org285900e" class="outline-3">
|
||||
<h3 id="org285900e"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div 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="org32712e0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org65de570" 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-orge434d5f" class="outline-4">
|
||||
<h4 id="orge434d5f"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org70af7bd" class="outline-4">
|
||||
<h4 id="org70af7bd"><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-org3449708" class="outline-4">
|
||||
<h4 id="org3449708"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orge028326" class="outline-4">
|
||||
<h4 id="orge028326"><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-orge24cfaf" class="outline-4">
|
||||
<h4 id="orge24cfaf"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org2a604b7" class="outline-4">
|
||||
<h4 id="org2a604b7"><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-org658f5ba" class="outline-4">
|
||||
<h4 id="org658f5ba"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgca52caf" class="outline-4">
|
||||
<h4 id="orgca52caf"><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-orgf0c3d5d" class="outline-2">
|
||||
<h2 id="orgf0c3d5d"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org0408982" class="outline-2">
|
||||
<h2 id="org0408982"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org14a87d0" class="outline-3">
|
||||
<h3 id="org14a87d0"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgf5ed6a2" class="outline-3">
|
||||
<h3 id="orgf5ed6a2"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div 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="org7916a2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbf8dc10" 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-orgee1d095" class="outline-4">
|
||||
<h4 id="orgee1d095"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org626b28c" class="outline-4">
|
||||
<h4 id="org626b28c"><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-org03eb635" class="outline-4">
|
||||
<h4 id="org03eb635"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org1d0d93a" class="outline-4">
|
||||
<h4 id="org1d0d93a"><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-org4d4faf1" class="outline-4">
|
||||
<h4 id="org4d4faf1"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5e965f7" class="outline-4">
|
||||
<h4 id="org5e965f7"><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-orgecdc75e" class="outline-4">
|
||||
<h4 id="orgecdc75e"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgae51479" class="outline-4">
|
||||
<h4 id="orgae51479"><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-orgb77a52d" class="outline-2">
|
||||
<h2 id="orgb77a52d"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org70b9aab" class="outline-2">
|
||||
<h2 id="org70b9aab"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgedebaf3" class="outline-3">
|
||||
<h3 id="orgedebaf3"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org65c4d69" class="outline-3">
|
||||
<h3 id="org65c4d69"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div 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="orgdf4c84d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgf95ae71" 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-org70cd571" class="outline-4">
|
||||
<h4 id="org70cd571"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org10b3521" class="outline-4">
|
||||
<h4 id="org10b3521"><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-orgab3e3de" class="outline-4">
|
||||
<h4 id="orgab3e3de"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org2614c5c" class="outline-4">
|
||||
<h4 id="org2614c5c"><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-org4857467" class="outline-4">
|
||||
<h4 id="org4857467"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-org33a6e37" class="outline-4">
|
||||
<h4 id="org33a6e37"><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-org6570550" class="outline-4">
|
||||
<h4 id="org6570550"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org33fef1b" class="outline-4">
|
||||
<h4 id="org33fef1b"><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-org834570d" class="outline-2">
|
||||
<h2 id="org834570d"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgbeb5049" class="outline-2">
|
||||
<h2 id="orgbeb5049"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div class="outline-text-2" id="text-5">
|
||||
</div>
|
||||
<div id="outline-container-orgf882dac" class="outline-3">
|
||||
<h3 id="orgf882dac"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-org18fb0fa" class="outline-3">
|
||||
<h3 id="org18fb0fa"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div 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="org8520949" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3cdf4dd" 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-org902fd2b" class="outline-4">
|
||||
<h4 id="org902fd2b"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org86b317f" class="outline-4">
|
||||
<h4 id="org86b317f"><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-orgd5656f2" class="outline-4">
|
||||
<h4 id="orgd5656f2"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb94e934" class="outline-4">
|
||||
<h4 id="orgb94e934"><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-org2f86398" class="outline-4">
|
||||
<h4 id="org2f86398"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5966646" class="outline-4">
|
||||
<h4 id="org5966646"><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-org44f119e" class="outline-4">
|
||||
<h4 id="org44f119e"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org8c49583" class="outline-4">
|
||||
<h4 id="org8c49583"><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-org0802a03" class="outline-2">
|
||||
<h2 id="org0802a03"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-org3b4638e" class="outline-2">
|
||||
<h2 id="org3b4638e"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div class="outline-text-2" id="text-6">
|
||||
</div>
|
||||
<div id="outline-container-org41cab73" class="outline-3">
|
||||
<h3 id="org41cab73"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgffb35df" class="outline-3">
|
||||
<h3 id="orgffb35df"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div 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="org9e8047d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org42719bd" 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-orgf7caae5" class="outline-4">
|
||||
<h4 id="orgf7caae5"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org7e18163" class="outline-4">
|
||||
<h4 id="org7e18163"><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-org062cbbb" class="outline-4">
|
||||
<h4 id="org062cbbb"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org596fccb" class="outline-4">
|
||||
<h4 id="org596fccb"><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-org0ee9cda" class="outline-4">
|
||||
<h4 id="org0ee9cda"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org1162044" class="outline-4">
|
||||
<h4 id="org1162044"><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-org3ec4d5c" class="outline-4">
|
||||
<h4 id="org3ec4d5c"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgba7b6f1" class="outline-4">
|
||||
<h4 id="orgba7b6f1"><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-org09a6b96" class="outline-2">
|
||||
<h2 id="org09a6b96"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org3baa9d8" class="outline-2">
|
||||
<h2 id="org3baa9d8"><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-org957eb78" class="outline-3">
|
||||
<h3 id="org957eb78"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org536ca3d" class="outline-3">
|
||||
<h3 id="org536ca3d"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div 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="org8f751ba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org06db550" 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-org08640b5" class="outline-4">
|
||||
<h4 id="org08640b5"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga3b750d" class="outline-4">
|
||||
<h4 id="orga3b750d"><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-org595fbb8" class="outline-4">
|
||||
<h4 id="org595fbb8"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgdac7362" class="outline-4">
|
||||
<h4 id="orgdac7362"><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-org9be0ff4" class="outline-4">
|
||||
<h4 id="org9be0ff4"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org60950fa" class="outline-4">
|
||||
<h4 id="org60950fa"><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-org0279db6" class="outline-4">
|
||||
<h4 id="org0279db6"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb3ba538" class="outline-4">
|
||||
<h4 id="orgb3ba538"><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-org2746c9a" class="outline-2">
|
||||
<h2 id="org2746c9a"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org139963a" class="outline-2">
|
||||
<h2 id="org139963a"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div class="outline-text-2" id="text-8">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> (<span style="color: #228b22;">qmckl_context_destroy</span>(<span style="color: #a0522d;">context</span>) == QMCKL_SUCCESS);
|
||||
@ -1848,7 +1848,7 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org6c590db">1. CHBrClF</a>
|
||||
<li><a href="#org8936aa7">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#org3e78d44">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orgb9da514">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org9482846">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd92e6ba">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org3a72d40">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#orge929698">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org0b58be2">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgdfdc3da">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org019772a">2. N2</a>
|
||||
<li><a href="#orgd596c58">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org9bcc533">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org3796e0b">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org0e298d4">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#org701d427">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org42589c8">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#org6a1cdb3">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c590db" class="outline-2">
|
||||
<h2 id="org6c590db"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-org8936aa7" class="outline-2">
|
||||
<h2 id="org8936aa7"><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-org3e78d44" class="outline-3">
|
||||
<h3 id="org3e78d44"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org3a72d40" class="outline-3">
|
||||
<h3 id="org3a72d40"><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-orgb9da514" class="outline-3">
|
||||
<h3 id="orgb9da514"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-orge929698" class="outline-3">
|
||||
<h3 id="orge929698"><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-org9482846" class="outline-3">
|
||||
<h3 id="org9482846"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org0b58be2" class="outline-3">
|
||||
<h3 id="org0b58be2"><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-orgd92e6ba" class="outline-3">
|
||||
<h3 id="orgd92e6ba"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgdfdc3da" class="outline-3">
|
||||
<h3 id="orgdfdc3da"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60373,9 +60373,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org019772a" class="outline-2">
|
||||
<h2 id="org019772a"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orgd596c58" class="outline-2">
|
||||
<h2 id="orgd596c58"><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 +60415,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bcc533" class="outline-3">
|
||||
<h3 id="org9bcc533"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org701d427" class="outline-3">
|
||||
<h3 id="org701d427"><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 +60443,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3796e0b" class="outline-3">
|
||||
<h3 id="org3796e0b"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org42589c8" class="outline-3">
|
||||
<h3 id="org42589c8"><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 +60473,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0e298d4" class="outline-3">
|
||||
<h3 id="org0e298d4"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-org6a1cdb3" class="outline-3">
|
||||
<h3 id="org6a1cdb3"><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 +60573,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#orga85a38b">1. Local functions</a>
|
||||
<li><a href="#org00fdf09">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#org9c038a4">1.1. Open file</a></li>
|
||||
<li><a href="#orgecf6c13">1.2. Electron</a></li>
|
||||
<li><a href="#org1133cde">1.3. Nucleus</a>
|
||||
<li><a href="#org63b35e1">1.1. Open file</a></li>
|
||||
<li><a href="#org7330e7e">1.2. Electron</a></li>
|
||||
<li><a href="#orgb70ec76">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org03b09d8">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgc9819d8">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#orge93a068">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#orgb35aa63">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#orgb210532">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org4be6627">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org12779df">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org4f809d0">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org831adf2">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org6ad3abd">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org712316a">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org5929cae">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orge3c23f4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#orga9f1927">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#org4967461">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orga566db1">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org2f59ba0">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org5c24e4d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#org8f6857e">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org543ce3d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#org4ffc9c1">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgf5bc2e5">1.4.14. AO Normalization</a></li>
|
||||
<li><a href="#org2d70984">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org78ebdec">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org3f11d3e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9a82b86">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#org74e658b">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org73ce0df">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge85f45f">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orged9ef62">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgcb5ebf9">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orgf51883d">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgabb75c7">1.4.11. Exponents</a></li>
|
||||
<li><a href="#org6a9954d">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgf8b1909">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#orgbeaedf9">1.4.14. AO Normalization</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8035c33">1.5. Molecular orbitals</a>
|
||||
<li><a href="#org6abe26a">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org2d448c8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#orga599c0b">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org405d2c8">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org5f30fa6">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgd1f1c60">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#orge008b3f">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga86a559">2. Read everything</a></li>
|
||||
<li><a href="#org0bb1c3d">3. Test</a>
|
||||
<li><a href="#org066381d">2. Read everything</a></li>
|
||||
<li><a href="#org6aa5053">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org4a04100">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgcccd139">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org1a1826c">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org35175ba">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org199d741">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org37bf365">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#orgf900a79">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org9cbf0e2">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -366,8 +366,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga85a38b" class="outline-2">
|
||||
<h2 id="orga85a38b"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-org00fdf09" class="outline-2">
|
||||
<h2 id="org00fdf09"><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-org9c038a4" class="outline-3">
|
||||
<h3 id="org9c038a4"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-org63b35e1" class="outline-3">
|
||||
<h3 id="org63b35e1"><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-orgecf6c13" class="outline-3">
|
||||
<h3 id="orgecf6c13"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org7330e7e" class="outline-3">
|
||||
<h3 id="org7330e7e"><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-org1133cde" class="outline-3">
|
||||
<h3 id="org1133cde"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-orgb70ec76" class="outline-3">
|
||||
<h3 id="orgb70ec76"><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-org03b09d8" class="outline-4">
|
||||
<h4 id="org03b09d8"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-orgb35aa63" class="outline-4">
|
||||
<h4 id="orgb35aa63"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div 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-orgc9819d8" class="outline-4">
|
||||
<h4 id="orgc9819d8"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-orgb210532" class="outline-4">
|
||||
<h4 id="orgb210532"><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-orge93a068" class="outline-4">
|
||||
<h4 id="orge93a068"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org4be6627" class="outline-4">
|
||||
<h4 id="org4be6627"><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-org12779df" class="outline-3">
|
||||
<h3 id="org12779df"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org4f809d0" class="outline-3">
|
||||
<h3 id="org4f809d0"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div 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-org831adf2" class="outline-4">
|
||||
<h4 id="org831adf2"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org2d70984" class="outline-4">
|
||||
<h4 id="org2d70984"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div 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-org6ad3abd" class="outline-4">
|
||||
<h4 id="org6ad3abd"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org78ebdec" class="outline-4">
|
||||
<h4 id="org78ebdec"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div 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-org712316a" class="outline-4">
|
||||
<h4 id="org712316a"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-org3f11d3e" class="outline-4">
|
||||
<h4 id="org3f11d3e"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div 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-org5929cae" class="outline-4">
|
||||
<h4 id="org5929cae"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org9a82b86" class="outline-4">
|
||||
<h4 id="org9a82b86"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div 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-orge3c23f4" class="outline-4">
|
||||
<h4 id="orge3c23f4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-org74e658b" class="outline-4">
|
||||
<h4 id="org74e658b"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div 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-orga9f1927" class="outline-4">
|
||||
<h4 id="orga9f1927"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org73ce0df" class="outline-4">
|
||||
<h4 id="org73ce0df"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div 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-org4967461" class="outline-4">
|
||||
<h4 id="org4967461"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orge85f45f" class="outline-4">
|
||||
<h4 id="orge85f45f"><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-orga566db1" class="outline-4">
|
||||
<h4 id="orga566db1"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orged9ef62" class="outline-4">
|
||||
<h4 id="orged9ef62"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div 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-org2f59ba0" class="outline-4">
|
||||
<h4 id="org2f59ba0"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgcb5ebf9" class="outline-4">
|
||||
<h4 id="orgcb5ebf9"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div 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-org5c24e4d" class="outline-4">
|
||||
<h4 id="org5c24e4d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orgf51883d" class="outline-4">
|
||||
<h4 id="orgf51883d"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div 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-org8f6857e" class="outline-4">
|
||||
<h4 id="org8f6857e"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgabb75c7" class="outline-4">
|
||||
<h4 id="orgabb75c7"><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-org543ce3d" class="outline-4">
|
||||
<h4 id="org543ce3d"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-org6a9954d" class="outline-4">
|
||||
<h4 id="org6a9954d"><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-org4ffc9c1" class="outline-4">
|
||||
<h4 id="org4ffc9c1"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgf8b1909" class="outline-4">
|
||||
<h4 id="orgf8b1909"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div 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-orgf5bc2e5" class="outline-4">
|
||||
<h4 id="orgf5bc2e5"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
||||
<div id="outline-container-orgbeaedf9" class="outline-4">
|
||||
<h4 id="orgbeaedf9"><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-org8035c33" class="outline-3">
|
||||
<h3 id="org8035c33"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org6abe26a" class="outline-3">
|
||||
<h3 id="org6abe26a"><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-org2d448c8" class="outline-4">
|
||||
<h4 id="org2d448c8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org405d2c8" class="outline-4">
|
||||
<h4 id="org405d2c8"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div 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-orga599c0b" class="outline-4">
|
||||
<h4 id="orga599c0b"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org5f30fa6" class="outline-4">
|
||||
<h4 id="org5f30fa6"><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-orgd1f1c60" class="outline-3">
|
||||
<h3 id="orgd1f1c60"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-orge008b3f" class="outline-3">
|
||||
<h3 id="orge008b3f"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orga86a559" class="outline-2">
|
||||
<h2 id="orga86a559"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org066381d" class="outline-2">
|
||||
<h2 id="org066381d"><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-org0bb1c3d" class="outline-2">
|
||||
<h2 id="org0bb1c3d"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-org6aa5053" class="outline-2">
|
||||
<h2 id="org6aa5053"><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-org4a04100" class="outline-4">
|
||||
<h4 id="org4a04100"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org199d741" class="outline-4">
|
||||
<h4 id="org199d741"><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-orgcccd139" class="outline-4">
|
||||
<h4 id="orgcccd139"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-org37bf365" class="outline-4">
|
||||
<h4 id="org37bf365"><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-org1a1826c" class="outline-4">
|
||||
<h4 id="org1a1826c"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-orgf900a79" class="outline-4">
|
||||
<h4 id="orgf900a79"><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-org35175ba" class="outline-4">
|
||||
<h4 id="org35175ba"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org9cbf0e2" class="outline-4">
|
||||
<h4 id="org9cbf0e2"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div class="outline-text-4" id="text-3-0-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
||||
@ -1581,7 +1581,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org3c31efc">1. Matrix operations</a>
|
||||
<li><a href="#org3e5236e">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org9607c71">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#org17b959b">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org786761e">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org39c322a">1.1.2. C header</a></li>
|
||||
<li><a href="#org6d6e65e">1.1.3. Source</a></li>
|
||||
<li><a href="#org305a7f8">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f84364">1.1.2. C header</a></li>
|
||||
<li><a href="#orgd2c947a">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,18 +348,18 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c31efc" class="outline-2">
|
||||
<h2 id="org3c31efc"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org3e5236e" class="outline-2">
|
||||
<h2 id="org3e5236e"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org9607c71" class="outline-3">
|
||||
<h3 id="org9607c71"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-org17b959b" class="outline-3">
|
||||
<h3 id="org17b959b"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</p>
|
||||
|
||||
<table id="org1cbe3dc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org5700a35" 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-org786761e" class="outline-4">
|
||||
<h4 id="org786761e"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org305a7f8" class="outline-4">
|
||||
<h4 id="org305a7f8"><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-org39c322a" class="outline-4">
|
||||
<h4 id="org39c322a"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0f84364" class="outline-4">
|
||||
<h4 id="org0f84364"><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-org6d6e65e" class="outline-4">
|
||||
<h4 id="org6d6e65e"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgd2c947a" class="outline-4">
|
||||
<h4 id="orgd2c947a"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_transpose_f</span><span style="color: #000000; background-color: #ffffff;">(context, m, n, A, LDA, B, LDB)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -516,7 +516,7 @@ Transposes a matrix: \(B_{ji} = A_{ij}\)
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
@ -3,7 +3,7 @@
|
||||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-12-12 Sun 10:31 -->
|
||||
<!-- 2021-12-12 Sun 19:04 -->
|
||||
<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="#org982b3b9">1. Verificarlo probes</a>
|
||||
<li><a href="#org56cf6f3">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#orgf2e741a">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgb00a0ca">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8046c85">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org8fbacdf">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org0edc01b">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orge2ae6e3">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgc86059b">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org8436774">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgb60f6bf">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#orgb617ba0">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0c4eecd">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org521a673">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org982b3b9" class="outline-2">
|
||||
<h2 id="org982b3b9"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org56cf6f3" class="outline-2">
|
||||
<h2 id="org56cf6f3"><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-orgf2e741a" class="outline-3">
|
||||
<h3 id="orgf2e741a"><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-orge2ae6e3" class="outline-3">
|
||||
<h3 id="orge2ae6e3"><span class="section-number-3">1.1</span> Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div 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-orgb00a0ca" class="outline-3">
|
||||
<h3 id="orgb00a0ca"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-orgc86059b" class="outline-3">
|
||||
<h3 id="orgc86059b"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div 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-org8046c85" class="outline-3">
|
||||
<h3 id="org8046c85"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-org8436774" class="outline-3">
|
||||
<h3 id="org8436774"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div 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-org8fbacdf" class="outline-3">
|
||||
<h3 id="org8fbacdf"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-orgb60f6bf" class="outline-3">
|
||||
<h3 id="orgb60f6bf"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div 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-org0edc01b" class="outline-3">
|
||||
<h3 id="org0edc01b"><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-orgb617ba0" class="outline-3">
|
||||
<h3 id="orgb617ba0"><span class="section-number-3">1.5</span> Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div 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-org0c4eecd" class="outline-2">
|
||||
<h2 id="org0c4eecd"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org521a673" class="outline-2">
|
||||
<h2 id="org521a673"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_probe_f</span>(
|
||||
@ -663,7 +663,7 @@ and accuracy
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 10:31</p>
|
||||
<p class="date">Created: 2021-12-12 Sun 19:04</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user