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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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<!-- 2021-10-14 Thu 19:58 -->
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<!-- 2021-10-17 Sun 15:59 -->
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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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@ -359,7 +359,7 @@ 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: 2021-10-14 Thu 19:58</p>
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<p class="date">Created: 2021-10-17 Sun 15:59</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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<!-- 2021-10-14 Thu 19:59 -->
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<!-- 2021-10-17 Sun 16:00 -->
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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="#orgcf7feab">1. Using QMCkl</a></li>
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<li><a href="#orgbef31d7">2. Developing in QMCkl</a>
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<li><a href="#org1c91c6b">1. Using QMCkl</a></li>
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<li><a href="#org2dd397b">2. Developing in QMCkl</a>
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||||
<ul>
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<li><a href="#org69b5b26">2.1. Literate programming</a></li>
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<li><a href="#org25d285e">2.2. Source code editing</a></li>
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<li><a href="#org3c4cece">2.3. Choice of the programming language</a></li>
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<li><a href="#orgc9d44e2">2.4. Coding rules</a></li>
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<li><a href="#org7c88cbe">2.5. Design of the library</a></li>
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<li><a href="#org4ef014d">2.6. Naming conventions</a></li>
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<li><a href="#org1487849">2.7. Application programming interface</a></li>
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<li><a href="#org6a45a7b">2.8. Global state</a></li>
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<li><a href="#orgf341a2e">2.9. Headers</a></li>
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<li><a href="#org0dfe94d">2.10. Low-level functions</a></li>
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<li><a href="#org4df3943">2.11. High-level functions</a></li>
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<li><a href="#org397e933">2.12. Numerical precision</a></li>
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<li><a href="#org849e58c">2.13. Algorithms</a></li>
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<li><a href="#org1b5b890">2.1. Literate programming</a></li>
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<li><a href="#orge17a3c0">2.2. Source code editing</a></li>
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<li><a href="#orgef54390">2.3. Choice of the programming language</a></li>
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<li><a href="#orgd5b31e0">2.4. Coding rules</a></li>
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<li><a href="#org29bd8bf">2.5. Design of the library</a></li>
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<li><a href="#org3a70408">2.6. Naming conventions</a></li>
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<li><a href="#orge725199">2.7. Application programming interface</a></li>
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<li><a href="#org09d5623">2.8. Global state</a></li>
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<li><a href="#org2de979b">2.9. Headers</a></li>
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<li><a href="#org5da2472">2.10. Low-level functions</a></li>
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<li><a href="#org210aa1f">2.11. High-level functions</a></li>
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<li><a href="#org0176a87">2.12. Numerical precision</a></li>
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<li><a href="#org92c22d5">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-orgcf7feab" class="outline-2">
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<h2 id="orgcf7feab"><span class="section-number-2">1</span> Using QMCkl</h2>
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<div id="outline-container-org1c91c6b" class="outline-2">
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<h2 id="org1c91c6b"><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-orgbef31d7" class="outline-2">
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<h2 id="orgbef31d7"><span class="section-number-2">2</span> Developing in QMCkl</h2>
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<div id="outline-container-org2dd397b" class="outline-2">
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<h2 id="org2dd397b"><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-org69b5b26" class="outline-3">
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<h3 id="org69b5b26"><span class="section-number-3">2.1</span> Literate programming</h3>
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<div id="outline-container-org1b5b890" class="outline-3">
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<h3 id="org1b5b890"><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-org25d285e" class="outline-3">
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<h3 id="org25d285e"><span class="section-number-3">2.2</span> Source code editing</h3>
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<div id="outline-container-orge17a3c0" class="outline-3">
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<h3 id="orge17a3c0"><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-org3c4cece" class="outline-3">
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<h3 id="org3c4cece"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
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<div id="outline-container-orgef54390" class="outline-3">
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<h3 id="orgef54390"><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-orgc9d44e2" class="outline-3">
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<h3 id="orgc9d44e2"><span class="section-number-3">2.4</span> Coding rules</h3>
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<div id="outline-container-orgd5b31e0" class="outline-3">
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<h3 id="orgd5b31e0"><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-org7c88cbe" class="outline-3">
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<h3 id="org7c88cbe"><span class="section-number-3">2.5</span> Design of the library</h3>
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<div id="outline-container-org29bd8bf" class="outline-3">
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||||
<h3 id="org29bd8bf"><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-org4ef014d" class="outline-3">
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<h3 id="org4ef014d"><span class="section-number-3">2.6</span> Naming conventions</h3>
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<div id="outline-container-org3a70408" class="outline-3">
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<h3 id="org3a70408"><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-org1487849" class="outline-3">
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<h3 id="org1487849"><span class="section-number-3">2.7</span> Application programming interface</h3>
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<div id="outline-container-orge725199" class="outline-3">
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<h3 id="orge725199"><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-org6a45a7b" class="outline-3">
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||||
<h3 id="org6a45a7b"><span class="section-number-3">2.8</span> Global state</h3>
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||||
<div id="outline-container-org09d5623" class="outline-3">
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||||
<h3 id="org09d5623"><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="org2b5e8cc">=context=</a> contains the global
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||||
<code>qmckl_context_create</code> function. The <a id="orgcfafd8c">=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-orgf341a2e" class="outline-3">
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<h3 id="orgf341a2e"><span class="section-number-3">2.9</span> Headers</h3>
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||||
<div id="outline-container-org2de979b" class="outline-3">
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||||
<h3 id="org2de979b"><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-org0dfe94d" class="outline-3">
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<h3 id="org0dfe94d"><span class="section-number-3">2.10</span> Low-level functions</h3>
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<div id="outline-container-org5da2472" class="outline-3">
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<h3 id="org5da2472"><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="#org2b5e8cc"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
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<a href="#orgcfafd8c"><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-org4df3943" class="outline-3">
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<h3 id="org4df3943"><span class="section-number-3">2.11</span> High-level functions</h3>
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<div id="outline-container-org210aa1f" class="outline-3">
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<h3 id="org210aa1f"><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="#org2b5e8cc"><code>context</code></a> variable.
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the <a href="#orgcfafd8c"><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-org397e933" class="outline-3">
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<h3 id="org397e933"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div id="outline-container-org0176a87" class="outline-3">
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<h3 id="org0176a87"><span class="section-number-3">2.12</span> Numerical precision</h3>
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<div class="outline-text-3" id="text-2-12">
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<p>
|
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The number of bits of precision required for a function should be
|
||||
given as an input of low-level computational functions. This input
|
||||
will be used to define the values of the different thresholds that
|
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might be used to avoid computing unnecessary noise. High-level
|
||||
functions will use the precision specified in the <a href="#org2b5e8cc"><code>context</code></a>
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functions will use the precision specified in the <a href="#orgcfafd8c"><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-org849e58c" class="outline-3">
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<h3 id="org849e58c"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div id="outline-container-org92c22d5" class="outline-3">
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<h3 id="org92c22d5"><span class="section-number-3">2.13</span> Algorithms</h3>
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<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
@ -847,7 +847,7 @@ implemented adapted to different problem sizes.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 16:00</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
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</body>
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260
qmckl_ao.html
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<!-- 2021-10-14 Thu 19:59 -->
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<!-- 2021-10-17 Sun 16:00 -->
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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">
|
||||
<ul>
|
||||
<li><a href="#org37c3dce">1. Context</a>
|
||||
<li><a href="#org7f78275">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga428363">1.1. Data structure</a></li>
|
||||
<li><a href="#org620c9a6">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb0035cf">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgacedaf5">1.4. Fortran interfaces</a></li>
|
||||
<li><a href="#org76cfa95">1.1. Data structure</a></li>
|
||||
<li><a href="#org60f104d">1.2. Access functions</a></li>
|
||||
<li><a href="#org013f8b4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfba0f6a">1.4. Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org9e5decb">2. Radial part</a>
|
||||
<li><a href="#org68c6fd7">2. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#orga6663bf">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#org5c2de1d">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org7efd507">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#org2a8fd57">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org39883d6">2.5. Computation of primitives</a>
|
||||
<li><a href="#org2c3b0dc">2.1. <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</a></li>
|
||||
<li><a href="#orgabe03fc">2.2. General functions for Gaussian basis functions</a></li>
|
||||
<li><a href="#org1835ca7">2.3. <span class="todo TODO">TODO</span> General functions for Slater basis functions</a></li>
|
||||
<li><a href="#orga6e4032">2.4. <span class="todo TODO">TODO</span> General functions for Radial functions on a grid</a></li>
|
||||
<li><a href="#org598e2d6">2.5. Computation of primitives</a>
|
||||
<ul>
|
||||
<li><a href="#org876a7c6">2.5.1. Get</a></li>
|
||||
<li><a href="#orgeb36af3">2.5.2. Provide</a></li>
|
||||
<li><a href="#org501ad96">2.5.3. Compute</a></li>
|
||||
<li><a href="#orgec3ab6d">2.5.4. Test</a></li>
|
||||
<li><a href="#orgc25eaea">2.5.5. Ideas for improvement</a></li>
|
||||
<li><a href="#org9e9a753">2.5.1. Get</a></li>
|
||||
<li><a href="#orgab2c8b2">2.5.2. Provide</a></li>
|
||||
<li><a href="#org2a87567">2.5.3. Compute</a></li>
|
||||
<li><a href="#org87c0c16">2.5.4. Test</a></li>
|
||||
<li><a href="#org30ed8cd">2.5.5. Ideas for improvement</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0651ead">2.6. Computation of shells</a>
|
||||
<li><a href="#org65dba79">2.6. Computation of shells</a>
|
||||
<ul>
|
||||
<li><a href="#org638033c">2.6.1. Get</a></li>
|
||||
<li><a href="#org4116142">2.6.2. Provide</a></li>
|
||||
<li><a href="#org10d726a">2.6.3. Compute</a></li>
|
||||
<li><a href="#org5a6593a">2.6.4. Test</a></li>
|
||||
<li><a href="#orgd74c5cd">2.6.1. Get</a></li>
|
||||
<li><a href="#orgb461722">2.6.2. Provide</a></li>
|
||||
<li><a href="#org85fdd9a">2.6.3. Compute</a></li>
|
||||
<li><a href="#orgfa0efe5">2.6.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3a409af">3. Polynomial part</a>
|
||||
<li><a href="#orgd3c57f3">3. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgde18e36">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org9d4315e">3.1. General functions for Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org7903a12">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org6f7d370">3.1.2. C Header</a></li>
|
||||
<li><a href="#org9638312">3.1.3. Source</a></li>
|
||||
<li><a href="#org601a0c7">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgfd26631">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org6531eb9">3.1.6. Test</a></li>
|
||||
<li><a href="#org39ca75b">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org3ca8954">3.1.2. C Header</a></li>
|
||||
<li><a href="#orgab8e2fd">3.1.3. Source</a></li>
|
||||
<li><a href="#org64370bf">3.1.4. C interface</a></li>
|
||||
<li><a href="#orgd29fcd4">3.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgeb18f4e">3.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7b638c1">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#orga530514">3.2. General functions for Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orgac36a6a">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org470b8f9">3.2.2. C Header</a></li>
|
||||
<li><a href="#org463c199">3.2.3. Source</a></li>
|
||||
<li><a href="#org03e300c">3.2.4. C interface</a></li>
|
||||
<li><a href="#orgd8c35ef">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org1ad1f2a">3.2.6. Test</a></li>
|
||||
<li><a href="#org38f73ee">3.2.1. Requirements</a></li>
|
||||
<li><a href="#org2a475cd">3.2.2. C Header</a></li>
|
||||
<li><a href="#orgaed2366">3.2.3. Source</a></li>
|
||||
<li><a href="#org714df58">3.2.4. C interface</a></li>
|
||||
<li><a href="#org0d1dc94">3.2.5. Fortran interface</a></li>
|
||||
<li><a href="#org0e8ee48">3.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org50d2294">4. Combining radial and polynomial parts</a>
|
||||
<li><a href="#org6438090">4. Combining radial and polynomial parts</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org2bc6fce">4.0.1. Get</a></li>
|
||||
<li><a href="#org624c6c9">4.0.2. Provide</a></li>
|
||||
<li><a href="#org578412c">4.0.3. Compute</a></li>
|
||||
<li><a href="#org121b6ab">4.0.4. Test</a></li>
|
||||
<li><a href="#org938e62b">4.0.1. Get</a></li>
|
||||
<li><a href="#org7a6bf59">4.0.2. Provide</a></li>
|
||||
<li><a href="#orgc600957">4.0.3. Compute</a></li>
|
||||
<li><a href="#orga04218c">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-org37c3dce" class="outline-2">
|
||||
<h2 id="org37c3dce"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org7f78275" class="outline-2">
|
||||
<h2 id="org7f78275"><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-orga428363" class="outline-3">
|
||||
<h3 id="orga428363"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org76cfa95" class="outline-3">
|
||||
<h3 id="org76cfa95"><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-org620c9a6" class="outline-3">
|
||||
<h3 id="org620c9a6"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org60f104d" class="outline-3">
|
||||
<h3 id="org60f104d"><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-orgb0035cf" class="outline-3">
|
||||
<h3 id="orgb0035cf"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org013f8b4" class="outline-3">
|
||||
<h3 id="org013f8b4"><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-orgacedaf5" class="outline-3">
|
||||
<h3 id="orgacedaf5"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orgfba0f6a" class="outline-3">
|
||||
<h3 id="orgfba0f6a"><span class="section-number-3">1.4</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9e5decb" class="outline-2">
|
||||
<h2 id="org9e5decb"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div id="outline-container-org68c6fd7" class="outline-2">
|
||||
<h2 id="org68c6fd7"><span class="section-number-2">2</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orga6663bf" class="outline-3">
|
||||
<h3 id="orga6663bf"><span class="section-number-3">2.1</span> <span class="todo TODO">TODO</span> Helper functions to accelerate calculations</h3>
|
||||
<div id="outline-container-org2c3b0dc" class="outline-3">
|
||||
<h3 id="org2c3b0dc"><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-org5c2de1d" class="outline-3">
|
||||
<h3 id="org5c2de1d"><span class="section-number-3">2.2</span> General functions for Gaussian basis functions</h3>
|
||||
<div id="outline-container-orgabe03fc" class="outline-3">
|
||||
<h3 id="orgabe03fc"><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-org7efd507" class="outline-3">
|
||||
<h3 id="org7efd507"><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-org1835ca7" class="outline-3">
|
||||
<h3 id="org1835ca7"><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-org2a8fd57" class="outline-3">
|
||||
<h3 id="org2a8fd57"><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-orga6e4032" class="outline-3">
|
||||
<h3 id="orga6e4032"><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-org39883d6" class="outline-3">
|
||||
<h3 id="org39883d6"><span class="section-number-3">2.5</span> Computation of primitives</h3>
|
||||
<div id="outline-container-org598e2d6" class="outline-3">
|
||||
<h3 id="org598e2d6"><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-org876a7c6" class="outline-4">
|
||||
<h4 id="org876a7c6"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org9e9a753" class="outline-4">
|
||||
<h4 id="org9e9a753"><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-orgeb36af3" class="outline-4">
|
||||
<h4 id="orgeb36af3"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
<div id="outline-container-orgab2c8b2" class="outline-4">
|
||||
<h4 id="orgab2c8b2"><span class="section-number-4">2.5.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org501ad96" class="outline-4">
|
||||
<h4 id="org501ad96"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div id="outline-container-org2a87567" class="outline-4">
|
||||
<h4 id="org2a87567"><span class="section-number-4">2.5.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-3">
|
||||
<table id="orgb7d3b1c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org157ed98" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1222,12 +1222,12 @@ Requirements
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgec3ab6d" class="outline-4">
|
||||
<h4 id="orgec3ab6d"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
<div id="outline-container-org87c0c16" class="outline-4">
|
||||
<h4 id="org87c0c16"><span class="section-number-4">2.5.4</span> Test</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc25eaea" class="outline-4">
|
||||
<h4 id="orgc25eaea"><span class="section-number-4">2.5.5</span> Ideas for improvement</h4>
|
||||
<div id="outline-container-org30ed8cd" class="outline-4">
|
||||
<h4 id="org30ed8cd"><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-org0651ead" class="outline-3">
|
||||
<h3 id="org0651ead"><span class="section-number-3">2.6</span> Computation of shells</h3>
|
||||
<div id="outline-container-org65dba79" class="outline-3">
|
||||
<h3 id="org65dba79"><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-org638033c" class="outline-4">
|
||||
<h4 id="org638033c"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-orgd74c5cd" class="outline-4">
|
||||
<h4 id="orgd74c5cd"><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-org4116142" class="outline-4">
|
||||
<h4 id="org4116142"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
<div id="outline-container-orgb461722" class="outline-4">
|
||||
<h4 id="orgb461722"><span class="section-number-4">2.6.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org10d726a" class="outline-4">
|
||||
<h4 id="org10d726a"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div id="outline-container-org85fdd9a" class="outline-4">
|
||||
<h4 id="org85fdd9a"><span class="section-number-4">2.6.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-3">
|
||||
<table id="orge3dfdd4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgaadc3ff" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1503,14 +1503,14 @@ k=0;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a6593a" class="outline-4">
|
||||
<h4 id="org5a6593a"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
<div id="outline-container-orgfa0efe5" class="outline-4">
|
||||
<h4 id="orgfa0efe5"><span class="section-number-4">2.6.4</span> Test</h4>
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3a409af" class="outline-2">
|
||||
<h2 id="org3a409af"><span class="section-number-2">3</span> Polynomial part</h2>
|
||||
<div id="outline-container-orgd3c57f3" class="outline-2">
|
||||
<h2 id="orgd3c57f3"><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-orgde18e36" class="outline-3">
|
||||
<h3 id="orgde18e36"><span class="section-number-3">3.1</span> General functions for Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org9d4315e" class="outline-3">
|
||||
<h3 id="org9d4315e"><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="org77d4b97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9472fba" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1601,8 +1601,8 @@ the \(n\) points:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7903a12" class="outline-4">
|
||||
<h4 id="org7903a12"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org39ca75b" class="outline-4">
|
||||
<h4 id="org39ca75b"><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-org6f7d370" class="outline-4">
|
||||
<h4 id="org6f7d370"><span class="section-number-4">3.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org3ca8954" class="outline-4">
|
||||
<h4 id="org3ca8954"><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-org9638312" class="outline-4">
|
||||
<h4 id="org9638312"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgab8e2fd" class="outline-4">
|
||||
<h4 id="orgab8e2fd"><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-org601a0c7" class="outline-4">
|
||||
<h4 id="org601a0c7"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org64370bf" class="outline-4">
|
||||
<h4 id="org64370bf"><span class="section-number-4">3.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-orgfd26631" class="outline-4">
|
||||
<h4 id="orgfd26631"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-orgd29fcd4" class="outline-4">
|
||||
<h4 id="orgd29fcd4"><span class="section-number-4">3.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6531eb9" class="outline-4">
|
||||
<h4 id="org6531eb9"><span class="section-number-4">3.1.6</span> Test</h4>
|
||||
<div id="outline-container-orgeb18f4e" class="outline-4">
|
||||
<h4 id="orgeb18f4e"><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-org7b638c1" class="outline-3">
|
||||
<h3 id="org7b638c1"><span class="section-number-3">3.2</span> General functions for Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-orga530514" class="outline-3">
|
||||
<h3 id="orga530514"><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="orgb49b54a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge6b4a57" 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-orgac36a6a" class="outline-4">
|
||||
<h4 id="orgac36a6a"><span class="section-number-4">3.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-org38f73ee" class="outline-4">
|
||||
<h4 id="org38f73ee"><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-org470b8f9" class="outline-4">
|
||||
<h4 id="org470b8f9"><span class="section-number-4">3.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org2a475cd" class="outline-4">
|
||||
<h4 id="org2a475cd"><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-org463c199" class="outline-4">
|
||||
<h4 id="org463c199"><span class="section-number-4">3.2.3</span> Source</h4>
|
||||
<div id="outline-container-orgaed2366" class="outline-4">
|
||||
<h4 id="orgaed2366"><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-org03e300c" class="outline-4">
|
||||
<h4 id="org03e300c"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org714df58" class="outline-4">
|
||||
<h4 id="org714df58"><span class="section-number-4">3.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8c35ef" class="outline-4">
|
||||
<h4 id="orgd8c35ef"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org0d1dc94" class="outline-4">
|
||||
<h4 id="org0d1dc94"><span class="section-number-4">3.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1ad1f2a" class="outline-4">
|
||||
<h4 id="org1ad1f2a"><span class="section-number-4">3.2.6</span> Test</h4>
|
||||
<div id="outline-container-org0e8ee48" class="outline-4">
|
||||
<h4 id="org0e8ee48"><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-org50d2294" class="outline-2">
|
||||
<h2 id="org50d2294"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-org6438090" class="outline-2">
|
||||
<h2 id="org6438090"><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-org2bc6fce" class="outline-4">
|
||||
<h4 id="org2bc6fce"><span class="section-number-4">4.0.1</span> Get</h4>
|
||||
<div id="outline-container-org938e62b" class="outline-4">
|
||||
<h4 id="org938e62b"><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-org624c6c9" class="outline-4">
|
||||
<h4 id="org624c6c9"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
<div id="outline-container-org7a6bf59" class="outline-4">
|
||||
<h4 id="org7a6bf59"><span class="section-number-4">4.0.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org578412c" class="outline-4">
|
||||
<h4 id="org578412c"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div id="outline-container-orgc600957" class="outline-4">
|
||||
<h4 id="orgc600957"><span class="section-number-4">4.0.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-4-0-3">
|
||||
<table id="org18e5447" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8fea2c2" 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-org121b6ab" class="outline-4">
|
||||
<h4 id="org121b6ab"><span class="section-number-4">4.0.4</span> Test</h4>
|
||||
<div id="outline-container-orga04218c" class="outline-4">
|
||||
<h4 id="orga04218c"><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: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 16:00</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 16:00 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>BLAS functions</title>
|
||||
@ -333,13 +333,13 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org13e907f">1. Matrix operations</a>
|
||||
<li><a href="#org26ded62">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org78f25fa">1.1. <code>qmckl_dgemm</code></a>
|
||||
<li><a href="#orgda3bbcb">1.1. <code>qmckl_dgemm</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge1b6aab">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org11a6bc7">1.1.2. C header</a></li>
|
||||
<li><a href="#org9747ad3">1.1.3. Source</a></li>
|
||||
<li><a href="#org1d06fee">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org0e409c1">1.1.2. C header</a></li>
|
||||
<li><a href="#org76b5aa7">1.1.3. Source</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -348,12 +348,12 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13e907f" class="outline-2">
|
||||
<h2 id="org13e907f"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-org26ded62" class="outline-2">
|
||||
<h2 id="org26ded62"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org78f25fa" class="outline-3">
|
||||
<h3 id="org78f25fa"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div id="outline-container-orgda3bbcb" class="outline-3">
|
||||
<h3 id="orgda3bbcb"><span class="section-number-3">1.1</span> <code>qmckl_dgemm</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\) using Fortran <code>matmul</code> function.
|
||||
@ -363,7 +363,7 @@ Matrix multiply: \(C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}\)
|
||||
TODO: Add description about the external library dependence.
|
||||
</p>
|
||||
|
||||
<table id="org58e4586" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org081c457" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -477,8 +477,8 @@ TODO: Add description about the external library dependence.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge1b6aab" class="outline-4">
|
||||
<h4 id="orge1b6aab"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1d06fee" class="outline-4">
|
||||
<h4 id="org1d06fee"><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>
|
||||
@ -495,8 +495,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org11a6bc7" class="outline-4">
|
||||
<h4 id="org11a6bc7"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org0e409c1" class="outline-4">
|
||||
<h4 id="org0e409c1"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_dgemm</span> (
|
||||
@ -520,8 +520,8 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org9747ad3" class="outline-4">
|
||||
<h4 id="org9747ad3"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org76b5aa7" class="outline-4">
|
||||
<h4 id="org76b5aa7"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_dgemm_f</span><span style="color: #000000; background-color: #ffffff;">(context, TransA, TransB, m, n, k, alpha, A, LDA, B, LDB, beta, C, LDC)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
||||
@ -588,35 +588,35 @@ TODO: Add description about the external library dependence.
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (LDA_2 <span style="color: #a020f0;">.ne.</span> m) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (LDA_2 /= m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_9
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (LDB_2 <span style="color: #a020f0;">.ne.</span> k) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (LDB_2 /= k) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_10
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (LDC <span style="color: #a020f0;">.ne.</span> m) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (LDC /= m) <span style="color: #a020f0;">then</span>
|
||||
info = QMCKL_INVALID_ARG_13
|
||||
<span style="color: #a020f0;">return</span>
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
|
||||
<span style="color: #a020f0;">if</span> (TransA) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (alpha == 1.d0 && beta == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (alpha == 1.d0 <span style="color: #a020f0;">.and.</span> beta == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
C = <span style="color: #a020f0;">matmul</span>(AT,B)
|
||||
<span style="color: #a020f0;">else</span>
|
||||
C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(AT,B)
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
<span style="color: #a020f0;">else if</span> (TransB) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (alpha == 1.d0 && beta == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (alpha == 1.d0 <span style="color: #a020f0;">.and.</span> beta == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
C = <span style="color: #a020f0;">matmul</span>(A,BT)
|
||||
<span style="color: #a020f0;">else</span>
|
||||
C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(A,BT)
|
||||
<span style="color: #a020f0;">endif</span>
|
||||
<span style="color: #a020f0;">else</span>
|
||||
<span style="color: #a020f0;">if</span> (alpha == 1.d0 && beta == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
<span style="color: #a020f0;">if</span> (alpha == 1.d0 <span style="color: #a020f0;">.and.</span> beta == 0.d0) <span style="color: #a020f0;">then</span>
|
||||
C = <span style="color: #a020f0;">matmul</span>(A,B)
|
||||
<span style="color: #a020f0;">else</span>
|
||||
C = beta*C + alpha*<span style="color: #a020f0;">matmul</span>(A,B)
|
||||
@ -632,7 +632,7 @@ TODO: Add description about the external library dependence.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 16:00</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#org8c85af8">1. Context handling</a>
|
||||
<li><a href="#org870fd95">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org867d3ff">1.1. Data structure</a></li>
|
||||
<li><a href="#orgaefc291">1.2. Creation</a></li>
|
||||
<li><a href="#orgf26d5f5">1.3. Locking</a></li>
|
||||
<li><a href="#orgf2946a9">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org18b154a">1.5. Destroy</a></li>
|
||||
<li><a href="#org3f9442f">1.1. Data structure</a></li>
|
||||
<li><a href="#org81e7d48">1.2. Creation</a></li>
|
||||
<li><a href="#orgaf70c14">1.3. Locking</a></li>
|
||||
<li><a href="#org5245ef1">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#org3867a9d">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c85af8" class="outline-2">
|
||||
<h2 id="org8c85af8"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-org870fd95" class="outline-2">
|
||||
<h2 id="org870fd95"><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="org94bcf71"><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="org881d2a7"><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-org867d3ff" class="outline-3">
|
||||
<h3 id="org867d3ff"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org3f9442f" class="outline-3">
|
||||
<h3 id="org3f9442f"><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="#orgaefc291">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org18b154a">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#orgf2946a9">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org81e7d48">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#org3867a9d">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org5245ef1">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-orgaefc291" class="outline-3">
|
||||
<h3 id="orgaefc291"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org81e7d48" class="outline-3">
|
||||
<h3 id="org81e7d48"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
@ -502,8 +502,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgf26d5f5" class="outline-3">
|
||||
<h3 id="orgf26d5f5"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-orgaf70c14" class="outline-3">
|
||||
<h3 id="orgaf70c14"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
@ -548,8 +548,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2946a9" class="outline-3">
|
||||
<h3 id="orgf2946a9"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org5245ef1" class="outline-3">
|
||||
<h3 id="org5245ef1"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
@ -597,8 +597,8 @@ number of times the thread has locked it is saved in the
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org18b154a" class="outline-3">
|
||||
<h3 id="org18b154a"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-org3867a9d" class="outline-3">
|
||||
<h3 id="org3867a9d"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
@ -652,7 +652,7 @@ It frees the context, and returns the previous context.
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#org9cab57c">1. Squared distance</a>
|
||||
<li><a href="#orgd634646">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org5355385">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#orgcad6abe">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#org14f2193">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org3a9aeff">1.1.2. C header</a></li>
|
||||
<li><a href="#org2493d65">1.1.3. Source</a></li>
|
||||
<li><a href="#orgf9476e6">1.1.4. Performance</a></li>
|
||||
<li><a href="#org1f95de0">1.1.1. Requirements</a></li>
|
||||
<li><a href="#orgeb67a0c">1.1.2. C header</a></li>
|
||||
<li><a href="#orgeb27127">1.1.3. Source</a></li>
|
||||
<li><a href="#orgb22814c">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org6b5c0dc">2. Distance</a>
|
||||
<li><a href="#org63feffe">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org497ddb5">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org93295d3">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org7c19723">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org0f8551c">2.1.2. C header</a></li>
|
||||
<li><a href="#orgcc983a5">2.1.3. Source</a></li>
|
||||
<li><a href="#orgd8f5ba9">2.1.4. Performance</a></li>
|
||||
<li><a href="#org264c2f7">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org6ad9a6b">2.1.2. C header</a></li>
|
||||
<li><a href="#orgfd483ac">2.1.3. Source</a></li>
|
||||
<li><a href="#orgc9bbe2d">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgfa46d48">3. Rescaled Distance</a>
|
||||
<li><a href="#org163dc07">3. Rescaled Distance</a>
|
||||
<ul>
|
||||
<li><a href="#org9b1b266">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<li><a href="#org4ec4e9a">3.1. <code>qmckl_distance_rescaled</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbfb73f3">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org611cece">3.1.2. C header</a></li>
|
||||
<li><a href="#orgdfe8e23">3.1.3. Source</a></li>
|
||||
<li><a href="#orge1a993c">3.1.4. Performance</a></li>
|
||||
<li><a href="#orgc019b51">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org7e2fac1">3.1.2. C header</a></li>
|
||||
<li><a href="#org1076c3a">3.1.3. Source</a></li>
|
||||
<li><a href="#org0b58d0c">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbbc8b12">4. Rescaled Distance Derivatives</a>
|
||||
<li><a href="#orgad396dc">4. Rescaled Distance Derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org3b57ce4">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<li><a href="#orge8c5afa">4.1. <code>qmckl_distance_rescaled_deriv_e</code></a>
|
||||
<ul>
|
||||
<li><a href="#org9c44b8b">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org5b55bf0">4.1.2. C header</a></li>
|
||||
<li><a href="#org32cdd65">4.1.3. Source</a></li>
|
||||
<li><a href="#orgf71ac95">4.1.4. Performance</a></li>
|
||||
<li><a href="#org3475190">4.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb41c70f">4.1.2. C header</a></li>
|
||||
<li><a href="#org530ba96">4.1.3. Source</a></li>
|
||||
<li><a href="#org8cd5e72">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-org9cab57c" class="outline-2">
|
||||
<h2 id="org9cab57c"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-orgd634646" class="outline-2">
|
||||
<h2 id="orgd634646"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org5355385" class="outline-3">
|
||||
<h3 id="org5355385"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-orgcad6abe" class="outline-3">
|
||||
<h3 id="orgcad6abe"><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="org93c2ea3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgfa1a8e0" 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-org14f2193" class="outline-4">
|
||||
<h4 id="org14f2193"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org1f95de0" class="outline-4">
|
||||
<h4 id="org1f95de0"><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-org3a9aeff" class="outline-4">
|
||||
<h4 id="org3a9aeff"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgeb67a0c" class="outline-4">
|
||||
<h4 id="orgeb67a0c"><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-org2493d65" class="outline-4">
|
||||
<h4 id="org2493d65"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgeb27127" class="outline-4">
|
||||
<h4 id="orgeb27127"><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-orgf9476e6" class="outline-4">
|
||||
<h4 id="orgf9476e6"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb22814c" class="outline-4">
|
||||
<h4 id="orgb22814c"><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-org6b5c0dc" class="outline-2">
|
||||
<h2 id="org6b5c0dc"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org63feffe" class="outline-2">
|
||||
<h2 id="org63feffe"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org497ddb5" class="outline-3">
|
||||
<h3 id="org497ddb5"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org93295d3" class="outline-3">
|
||||
<h3 id="org93295d3"><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="org42d6f45" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org74cb09c" 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-org7c19723" class="outline-4">
|
||||
<h4 id="org7c19723"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org264c2f7" class="outline-4">
|
||||
<h4 id="org264c2f7"><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-org0f8551c" class="outline-4">
|
||||
<h4 id="org0f8551c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org6ad9a6b" class="outline-4">
|
||||
<h4 id="org6ad9a6b"><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-orgcc983a5" class="outline-4">
|
||||
<h4 id="orgcc983a5"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-orgfd483ac" class="outline-4">
|
||||
<h4 id="orgfd483ac"><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-orgd8f5ba9" class="outline-4">
|
||||
<h4 id="orgd8f5ba9"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgc9bbe2d" class="outline-4">
|
||||
<h4 id="orgc9bbe2d"><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-orgfa46d48" class="outline-2">
|
||||
<h2 id="orgfa46d48"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div id="outline-container-org163dc07" class="outline-2">
|
||||
<h2 id="org163dc07"><span class="section-number-2">3</span> Rescaled Distance</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org9b1b266" class="outline-3">
|
||||
<h3 id="org9b1b266"><span class="section-number-3">3.1</span> <code>qmckl_distance_rescaled</code></h3>
|
||||
<div id="outline-container-org4ec4e9a" class="outline-3">
|
||||
<h3 id="org4ec4e9a"><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="org5dd23d2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org20971a2" 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-orgbfb73f3" class="outline-4">
|
||||
<h4 id="orgbfb73f3"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgc019b51" class="outline-4">
|
||||
<h4 id="orgc019b51"><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-org611cece" class="outline-4">
|
||||
<h4 id="org611cece"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org7e2fac1" class="outline-4">
|
||||
<h4 id="org7e2fac1"><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-orgdfe8e23" class="outline-4">
|
||||
<h4 id="orgdfe8e23"><span class="section-number-4">3.1.3</span> Source</h4>
|
||||
<div id="outline-container-org1076c3a" class="outline-4">
|
||||
<h4 id="org1076c3a"><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-orge1a993c" class="outline-4">
|
||||
<h4 id="orge1a993c"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org0b58d0c" class="outline-4">
|
||||
<h4 id="org0b58d0c"><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-orgbbc8b12" class="outline-2">
|
||||
<h2 id="orgbbc8b12"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div id="outline-container-orgad396dc" class="outline-2">
|
||||
<h2 id="orgad396dc"><span class="section-number-2">4</span> Rescaled Distance Derivatives</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-org3b57ce4" class="outline-3">
|
||||
<h3 id="org3b57ce4"><span class="section-number-3">4.1</span> <code>qmckl_distance_rescaled_deriv_e</code></h3>
|
||||
<div id="outline-container-orge8c5afa" class="outline-3">
|
||||
<h3 id="orge8c5afa"><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="org1e9475f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9ae41c5" 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-org9c44b8b" class="outline-4">
|
||||
<h4 id="org9c44b8b"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org3475190" class="outline-4">
|
||||
<h4 id="org3475190"><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-org5b55bf0" class="outline-4">
|
||||
<h4 id="org5b55bf0"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgb41c70f" class="outline-4">
|
||||
<h4 id="orgb41c70f"><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-org32cdd65" class="outline-4">
|
||||
<h4 id="org32cdd65"><span class="section-number-4">4.1.3</span> Source</h4>
|
||||
<div id="outline-container-org530ba96" class="outline-4">
|
||||
<h4 id="org530ba96"><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-orgf71ac95" class="outline-4">
|
||||
<h4 id="orgf71ac95"><span class="section-number-4">4.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org8cd5e72" class="outline-4">
|
||||
<h4 id="org8cd5e72"><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: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
@ -333,63 +333,63 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org5d40341">1. Context</a>
|
||||
<li><a href="#org50cd8cb">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org7e6bcbb">1.1. Data structure</a></li>
|
||||
<li><a href="#orgfc60987">1.2. Access functions</a>
|
||||
<li><a href="#orga6427e1">1.1. Data structure</a></li>
|
||||
<li><a href="#org6a3b2c0">1.2. Access functions</a>
|
||||
<ul>
|
||||
<li><a href="#org90574f3">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#org6c829f5">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org718d862">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#orgcd588fb">1.2.4. Electron coordinates</a></li>
|
||||
<li><a href="#orgd60bc61">1.2.1. Number of electrons</a></li>
|
||||
<li><a href="#orgc5ae1ba">1.2.2. Number of walkers</a></li>
|
||||
<li><a href="#org1af29d9">1.2.3. Scaling factors Kappa</a></li>
|
||||
<li><a href="#org2b2aeec">1.2.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgbf72bae">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org1bafc10">1.4. Test</a></li>
|
||||
<li><a href="#orgd52ab9f">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orga80cf0b">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org846ddd5">2. Computation</a>
|
||||
<li><a href="#org39444ac">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9462f3c">2.1. Electron-electron distances</a>
|
||||
<li><a href="#org65b5e74">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#org4e79112">2.1.1. Get</a></li>
|
||||
<li><a href="#orgb0cdfae">2.1.2. Compute</a></li>
|
||||
<li><a href="#orga63e976">2.1.3. Test</a></li>
|
||||
<li><a href="#org504b60c">2.1.1. Get</a></li>
|
||||
<li><a href="#orgef0741d">2.1.2. Compute</a></li>
|
||||
<li><a href="#org39badaf">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3305204">2.2. Electron-electron rescaled distances</a>
|
||||
<li><a href="#org969d57f">2.2. Electron-electron rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgdc96662">2.2.1. Get</a></li>
|
||||
<li><a href="#org4db1a3d">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgcdca935">2.2.3. Test</a></li>
|
||||
<li><a href="#org56bf153">2.2.1. Get</a></li>
|
||||
<li><a href="#org59773ed">2.2.2. Compute</a></li>
|
||||
<li><a href="#org17ceb7b">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf0d014f">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org3849144">2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org428a185">2.3.1. Get</a></li>
|
||||
<li><a href="#org1779275">2.3.2. Compute</a></li>
|
||||
<li><a href="#orga3ca49f">2.3.3. Test</a></li>
|
||||
<li><a href="#org18126db">2.3.1. Get</a></li>
|
||||
<li><a href="#org558ddaf">2.3.2. Compute</a></li>
|
||||
<li><a href="#orge782cc0">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgcd84dcb">2.4. Electron-nucleus distances</a>
|
||||
<li><a href="#org1a2bffe">2.4. Electron-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#org12fe1dd">2.4.1. Get</a></li>
|
||||
<li><a href="#org3f5cde5">2.4.2. Compute</a></li>
|
||||
<li><a href="#orgdbbfb60">2.4.3. Test</a></li>
|
||||
<li><a href="#orgdbe3b84">2.4.1. Get</a></li>
|
||||
<li><a href="#org069110a">2.4.2. Compute</a></li>
|
||||
<li><a href="#org79b8c4a">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2604979">2.5. Electron-nucleus rescaled distances</a>
|
||||
<li><a href="#orgdf0aec3">2.5. Electron-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org25747f1">2.5.1. Get</a></li>
|
||||
<li><a href="#orge7da389">2.5.2. Compute</a></li>
|
||||
<li><a href="#org7cd92df">2.5.3. Test</a></li>
|
||||
<li><a href="#org8c526b4">2.5.1. Get</a></li>
|
||||
<li><a href="#org030faa0">2.5.2. Compute</a></li>
|
||||
<li><a href="#org71bd4ef">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org18e3578">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<li><a href="#org77d098a">2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
|
||||
<ul>
|
||||
<li><a href="#org76a298e">2.6.1. Get</a></li>
|
||||
<li><a href="#orga9100a9">2.6.2. Compute</a></li>
|
||||
<li><a href="#org4f4ac44">2.6.3. Test</a></li>
|
||||
<li><a href="#org7005774">2.6.1. Get</a></li>
|
||||
<li><a href="#org3372fed">2.6.2. Compute</a></li>
|
||||
<li><a href="#orgd73996d">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -398,8 +398,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5d40341" class="outline-2">
|
||||
<h2 id="org5d40341"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org50cd8cb" class="outline-2">
|
||||
<h2 id="org50cd8cb"><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:
|
||||
@ -557,8 +557,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7e6bcbb" class="outline-3">
|
||||
<h3 id="org7e6bcbb"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga6427e1" class="outline-3">
|
||||
<h3 id="orga6427e1"><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> {
|
||||
@ -633,8 +633,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfc60987" class="outline-3">
|
||||
<h3 id="orgfc60987"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org6a3b2c0" class="outline-3">
|
||||
<h3 id="org6a3b2c0"><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
|
||||
@ -646,12 +646,12 @@ contains the requested data. Otherwise, this variable is untouched.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90574f3" class="outline-4">
|
||||
<h4 id="org90574f3"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
<div id="outline-container-orgd60bc61" class="outline-4">
|
||||
<h4 id="orgd60bc61"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c829f5" class="outline-4">
|
||||
<h4 id="org6c829f5"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
||||
<div id="outline-container-orgc5ae1ba" class="outline-4">
|
||||
<h4 id="orgc5ae1ba"><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
|
||||
@ -660,12 +660,12 @@ the wave function. <code>walk_num</code> is the number of walkers.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org718d862" class="outline-4">
|
||||
<h4 id="org718d862"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
<div id="outline-container-org1af29d9" class="outline-4">
|
||||
<h4 id="org1af29d9"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd588fb" class="outline-4">
|
||||
<h4 id="orgcd588fb"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
||||
<div id="outline-container-org2b2aeec" class="outline-4">
|
||||
<h4 id="org2b2aeec"><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
|
||||
@ -709,8 +709,8 @@ The order of the indices is:
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbf72bae" class="outline-3">
|
||||
<h3 id="orgbf72bae"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-orgd52ab9f" class="outline-3">
|
||||
<h3 id="orgd52ab9f"><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
|
||||
@ -797,8 +797,8 @@ in the context.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1bafc10" class="outline-3">
|
||||
<h3 id="org1bafc10"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orga80cf0b" class="outline-3">
|
||||
<h3 id="orga80cf0b"><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>*/
|
||||
@ -904,8 +904,8 @@ rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org846ddd5" class="outline-2">
|
||||
<h2 id="org846ddd5"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org39444ac" class="outline-2">
|
||||
<h2 id="org39444ac"><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
|
||||
@ -918,12 +918,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9462f3c" class="outline-3">
|
||||
<h3 id="org9462f3c"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-org65b5e74" class="outline-3">
|
||||
<h3 id="org65b5e74"><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-org4e79112" class="outline-4">
|
||||
<h4 id="org4e79112"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org504b60c" class="outline-4">
|
||||
<h4 id="org504b60c"><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>);
|
||||
@ -932,10 +932,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0cdfae" class="outline-4">
|
||||
<h4 id="orgb0cdfae"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orgef0741d" class="outline-4">
|
||||
<h4 id="orgef0741d"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgadb1d43" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc638130" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1031,8 +1031,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga63e976" class="outline-4">
|
||||
<h4 id="orga63e976"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org39badaf" class="outline-4">
|
||||
<h4 id="org39badaf"><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>));
|
||||
@ -1066,8 +1066,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3305204" class="outline-3">
|
||||
<h3 id="org3305204"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
||||
<div id="outline-container-org969d57f" class="outline-3">
|
||||
<h3 id="org969d57f"><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
|
||||
@ -1085,8 +1085,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc96662" class="outline-4">
|
||||
<h4 id="orgdc96662"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org56bf153" class="outline-4">
|
||||
<h4 id="org56bf153"><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>);
|
||||
@ -1095,10 +1095,10 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4db1a3d" class="outline-4">
|
||||
<h4 id="org4db1a3d"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org59773ed" class="outline-4">
|
||||
<h4 id="org59773ed"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org705e6f4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3d52766" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1203,8 +1203,8 @@ where \(C_{ij}\) is the matrix of electron-electron distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcdca935" class="outline-4">
|
||||
<h4 id="orgcdca935"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org17ceb7b" class="outline-4">
|
||||
<h4 id="org17ceb7b"><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>));
|
||||
@ -1238,8 +1238,8 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf0d014f" class="outline-3">
|
||||
<h3 id="orgf0d014f"><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-org3849144" class="outline-3">
|
||||
<h3 id="org3849144"><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 \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1251,8 +1251,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org428a185" class="outline-4">
|
||||
<h4 id="org428a185"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org18126db" class="outline-4">
|
||||
<h4 id="org18126db"><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>);
|
||||
@ -1261,10 +1261,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1779275" class="outline-4">
|
||||
<h4 id="org1779275"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-org558ddaf" class="outline-4">
|
||||
<h4 id="org558ddaf"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="orgcb9d792" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4c3acfc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1369,8 +1369,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3ca49f" class="outline-4">
|
||||
<h4 id="orga3ca49f"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orge782cc0" class="outline-4">
|
||||
<h4 id="orge782cc0"><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>));
|
||||
@ -1405,12 +1405,12 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgcd84dcb" class="outline-3">
|
||||
<h3 id="orgcd84dcb"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div id="outline-container-org1a2bffe" class="outline-3">
|
||||
<h3 id="org1a2bffe"><span class="section-number-3">2.4</span> Electron-nucleus distances</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
</div>
|
||||
<div id="outline-container-org12fe1dd" class="outline-4">
|
||||
<h4 id="org12fe1dd"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgdbe3b84" class="outline-4">
|
||||
<h4 id="orgdbe3b84"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-4-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -1419,10 +1419,10 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3f5cde5" class="outline-4">
|
||||
<h4 id="org3f5cde5"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-org069110a" class="outline-4">
|
||||
<h4 id="org069110a"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org00ab22a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org92c3766" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1539,8 +1539,8 @@ rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescal
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdbbfb60" class="outline-4">
|
||||
<h4 id="orgdbbfb60"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org79b8c4a" class="outline-4">
|
||||
<h4 id="org79b8c4a"><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">
|
||||
@ -1588,8 +1588,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2604979" class="outline-3">
|
||||
<h3 id="org2604979"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgdf0aec3" class="outline-3">
|
||||
<h3 id="orgdf0aec3"><span class="section-number-3">2.5</span> Electron-nucleus rescaled distances</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
||||
@ -1607,8 +1607,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org25747f1" class="outline-4">
|
||||
<h4 id="org25747f1"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org8c526b4" class="outline-4">
|
||||
<h4 id="org8c526b4"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-5-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -1617,10 +1617,10 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge7da389" class="outline-4">
|
||||
<h4 id="orge7da389"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org030faa0" class="outline-4">
|
||||
<h4 id="org030faa0"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="orgeb2fefa" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgbbcb6a3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1752,8 +1752,8 @@ where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cd92df" class="outline-4">
|
||||
<h4 id="org7cd92df"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-org71bd4ef" class="outline-4">
|
||||
<h4 id="org71bd4ef"><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">
|
||||
@ -1801,8 +1801,8 @@ rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18e3578" class="outline-3">
|
||||
<h3 id="org18e3578"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div id="outline-container-org77d098a" class="outline-3">
|
||||
<h3 id="org77d098a"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
||||
@ -1814,8 +1814,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76a298e" class="outline-4">
|
||||
<h4 id="org76a298e"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org7005774" class="outline-4">
|
||||
<h4 id="org7005774"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-6-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
||||
@ -1824,10 +1824,10 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga9100a9" class="outline-4">
|
||||
<h4 id="orga9100a9"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-org3372fed" class="outline-4">
|
||||
<h4 id="org3372fed"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="org43af685" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org63ad8df" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1960,8 +1960,8 @@ gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4f4ac44" class="outline-4">
|
||||
<h4 id="org4f4ac44"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-orgd73996d" class="outline-4">
|
||||
<h4 id="orgd73996d"><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">
|
||||
@ -2016,7 +2016,7 @@ rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:58 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#orgf02b4e6">1. Decoding errors</a></li>
|
||||
<li><a href="#orge320419">2. Data structure in context</a></li>
|
||||
<li><a href="#org1e2a330">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf259869">4. Get the error</a></li>
|
||||
<li><a href="#org6d2ab70">5. Failing</a></li>
|
||||
<li><a href="#org5db80ab">1. Decoding errors</a></li>
|
||||
<li><a href="#orgb501618">2. Data structure in context</a></li>
|
||||
<li><a href="#orge1ccbdf">3. Updating errors in the context</a></li>
|
||||
<li><a href="#org248dc7d">4. Get the error</a></li>
|
||||
<li><a href="#orgd626b75">5. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf02b4e6" class="outline-2">
|
||||
<h2 id="orgf02b4e6"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org5db80ab" class="outline-2">
|
||||
<h2 id="org5db80ab"><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-orge320419" class="outline-2">
|
||||
<h2 id="orge320419"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orgb501618" class="outline-2">
|
||||
<h2 id="orgb501618"><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-org1e2a330" class="outline-2">
|
||||
<h2 id="org1e2a330"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-orge1ccbdf" class="outline-2">
|
||||
<h2 id="orge1ccbdf"><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-orgf259869" class="outline-2">
|
||||
<h2 id="orgf259869"><span class="section-number-2">4</span> Get the error</h2>
|
||||
<div id="outline-container-org248dc7d" class="outline-2">
|
||||
<h2 id="org248dc7d"><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-org6d2ab70" class="outline-2">
|
||||
<h2 id="org6d2ab70"><span class="section-number-2">5</span> Failing</h2>
|
||||
<div id="outline-container-orgd626b75" class="outline-2">
|
||||
<h2 id="orgd626b75"><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: 2021-10-14 Thu 19:58</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 16:00 -->
|
||||
<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="#org4dfa9d0">1. Context</a>
|
||||
<li><a href="#org424b1f7">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga6fe62a">1.1. Data structure</a></li>
|
||||
<li><a href="#org2ce7e8e">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb8eabe5">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org51996e8">1.4. Test</a></li>
|
||||
<li><a href="#org35bc32f">1.1. Data structure</a></li>
|
||||
<li><a href="#org2574705">1.2. Access functions</a></li>
|
||||
<li><a href="#org5adcfe6">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgf871610">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org84bc3db">2. Computation</a>
|
||||
<li><a href="#org3b28c81">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org9ccf51b">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<li><a href="#org75ec56a">2.1. Asymptotic component for \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0b9d7a4">2.1.1. Get</a></li>
|
||||
<li><a href="#org525606f">2.1.2. Compute</a></li>
|
||||
<li><a href="#org5850285">2.1.3. Test</a></li>
|
||||
<li><a href="#org301cf5d">2.1.1. Get</a></li>
|
||||
<li><a href="#orga258cfe">2.1.2. Compute</a></li>
|
||||
<li><a href="#org98d529a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgb88e5af">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<li><a href="#org7551f49">2.2. Electron-electron component \(f_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org3b0d638">2.2.1. Get</a></li>
|
||||
<li><a href="#org97ffac6">2.2.2. Compute</a></li>
|
||||
<li><a href="#org2b7c4ba">2.2.3. Test</a></li>
|
||||
<li><a href="#org230964c">2.2.1. Get</a></li>
|
||||
<li><a href="#org09cb391">2.2.2. Compute</a></li>
|
||||
<li><a href="#orge49a1ca">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0077f86">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<li><a href="#orgba4690d">2.3. Electron-electron component derivative \(f'_{ee}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org2bea959">2.3.1. Get</a></li>
|
||||
<li><a href="#org2235507">2.3.2. Compute</a></li>
|
||||
<li><a href="#org59e25ee">2.3.3. Test</a></li>
|
||||
<li><a href="#org5c2f0a4">2.3.1. Get</a></li>
|
||||
<li><a href="#orgc8fa848">2.3.2. Compute</a></li>
|
||||
<li><a href="#org21381f0">2.3.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4c99320">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<li><a href="#org8124696">2.4. Electron-nucleus component \(f_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org0226a74">2.4.1. Get</a></li>
|
||||
<li><a href="#org877af5f">2.4.2. Compute</a></li>
|
||||
<li><a href="#org704a2a3">2.4.3. Test</a></li>
|
||||
<li><a href="#orgd3f3751">2.4.1. Get</a></li>
|
||||
<li><a href="#orgdb8651d">2.4.2. Compute</a></li>
|
||||
<li><a href="#org5dee32a">2.4.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org948b718">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<li><a href="#org4c74796">2.5. Electron-nucleus component derivative \(f'_{en}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgdb92adb">2.5.1. Get</a></li>
|
||||
<li><a href="#orge8ce66b">2.5.2. Compute</a></li>
|
||||
<li><a href="#orga2226e6">2.5.3. Test</a></li>
|
||||
<li><a href="#org7348cf1">2.5.1. Get</a></li>
|
||||
<li><a href="#org98d84e6">2.5.2. Compute</a></li>
|
||||
<li><a href="#orgf2edb58">2.5.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org47fa2f7">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<li><a href="#org3a1f6b9">2.6. Electron-electron rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#org41639ec">2.6.1. Get</a></li>
|
||||
<li><a href="#orgf296a0e">2.6.2. Compute</a></li>
|
||||
<li><a href="#org6bc9cb0">2.6.3. Test</a></li>
|
||||
<li><a href="#org66e637f">2.6.1. Get</a></li>
|
||||
<li><a href="#orge062ad6">2.6.2. Compute</a></li>
|
||||
<li><a href="#org74ab6db">2.6.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0b8aac8">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#orgc2d7379">2.7. Electron-electron rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#org585c968">2.7.1. Get</a></li>
|
||||
<li><a href="#org8c445c7">2.7.2. Compute</a></li>
|
||||
<li><a href="#org8d5e577">2.7.3. Test</a></li>
|
||||
<li><a href="#orge0994b7">2.7.1. Get</a></li>
|
||||
<li><a href="#org6b26fc7">2.7.2. Compute</a></li>
|
||||
<li><a href="#org8fe81fd">2.7.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge13df1b">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<li><a href="#orgd880552">2.8. Electron-nucleus rescaled distances for each order</a>
|
||||
<ul>
|
||||
<li><a href="#orgb98147c">2.8.1. Get</a></li>
|
||||
<li><a href="#orgfc1e507">2.8.2. Compute</a></li>
|
||||
<li><a href="#orgf774a8a">2.8.3. Test</a></li>
|
||||
<li><a href="#org39e3d4b">2.8.1. Get</a></li>
|
||||
<li><a href="#orge56b3e7">2.8.2. Compute</a></li>
|
||||
<li><a href="#orge8caaa8">2.8.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4917ac6">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<li><a href="#org3ef9d4c">2.9. Electron-nucleus rescaled distances for each order and derivatives</a>
|
||||
<ul>
|
||||
<li><a href="#orgd074d5a">2.9.1. Get</a></li>
|
||||
<li><a href="#orgb903f1d">2.9.2. Compute</a></li>
|
||||
<li><a href="#org54845ef">2.9.3. Test</a></li>
|
||||
<li><a href="#org5cf4c41">2.9.1. Get</a></li>
|
||||
<li><a href="#org9119383">2.9.2. Compute</a></li>
|
||||
<li><a href="#org61e6c4d">2.9.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgdcfb6a5">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#orgd311614">2.10. Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#orgede85d3">2.10.1. Get</a></li>
|
||||
<li><a href="#org2bac7ae">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org253ce63">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org16a50c5">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#org923719e">2.10.5. Test</a></li>
|
||||
<li><a href="#orgc38450c">2.10.1. Get</a></li>
|
||||
<li><a href="#orgab8f8bb">2.10.2. Compute dim<sub>cord</sub><sub>vect</sub></a></li>
|
||||
<li><a href="#org26f6847">2.10.3. Compute cord<sub>vect</sub><sub>full</sub></a></li>
|
||||
<li><a href="#org0c5c9eb">2.10.4. Compute lkpm<sub>combined</sub><sub>index</sub></a></li>
|
||||
<li><a href="#orgc3a3eb1">2.10.5. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc4eed98">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<li><a href="#org96c9278">2.11. Electron-electron-nucleus Jastrow \(f_{een}\)</a>
|
||||
<ul>
|
||||
<li><a href="#org206301a">2.11.1. Get</a></li>
|
||||
<li><a href="#org46c2c1f">2.11.2. Compute</a></li>
|
||||
<li><a href="#org710cb86">2.11.3. Test</a></li>
|
||||
<li><a href="#orge127056">2.11.1. Get</a></li>
|
||||
<li><a href="#orga292e91">2.11.2. Compute</a></li>
|
||||
<li><a href="#orgb7e4c6f">2.11.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8363917">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<li><a href="#org1a2e612">2.12. Electron-electron-nucleus Jastrow \(f_{een}\) derivative</a>
|
||||
<ul>
|
||||
<li><a href="#org7694255">2.12.1. Get</a></li>
|
||||
<li><a href="#org2682047">2.12.2. Compute</a></li>
|
||||
<li><a href="#org85cb912">2.12.3. Test</a></li>
|
||||
<li><a href="#org706dcf7">2.12.1. Get</a></li>
|
||||
<li><a href="#orgcbf6f9f">2.12.2. Compute</a></li>
|
||||
<li><a href="#org7affbf7">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-org4dfa9d0" class="outline-2">
|
||||
<h2 id="org4dfa9d0"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org424b1f7" class="outline-2">
|
||||
<h2 id="org424b1f7"><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="orgc61a901" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9030779" 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="orgd7470f1"><span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
||||
<pre class="src src-python" id="orgcb5a7d3"><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-orga6fe62a" class="outline-3">
|
||||
<h3 id="orga6fe62a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org35bc32f" class="outline-3">
|
||||
<h3 id="org35bc32f"><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-org2ce7e8e" class="outline-3">
|
||||
<h3 id="org2ce7e8e"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org2574705" class="outline-3">
|
||||
<h3 id="org2574705"><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-orgb8eabe5" class="outline-3">
|
||||
<h3 id="orgb8eabe5"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org5adcfe6" class="outline-3">
|
||||
<h3 id="org5adcfe6"><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-org51996e8" class="outline-3">
|
||||
<h3 id="org51996e8"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgf871610" class="outline-3">
|
||||
<h3 id="orgf871610"><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-org84bc3db" class="outline-2">
|
||||
<h2 id="org84bc3db"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org3b28c81" class="outline-2">
|
||||
<h2 id="org3b28c81"><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-org9ccf51b" class="outline-3">
|
||||
<h3 id="org9ccf51b"><span class="section-number-3">2.1</span> Asymptotic component for \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org75ec56a" class="outline-3">
|
||||
<h3 id="org75ec56a"><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-org0b9d7a4" class="outline-4">
|
||||
<h4 id="org0b9d7a4"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org301cf5d" class="outline-4">
|
||||
<h4 id="org301cf5d"><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-org525606f" class="outline-4">
|
||||
<h4 id="org525606f"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-orga258cfe" class="outline-4">
|
||||
<h4 id="orga258cfe"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org56cd239" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org108f99c" 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-org5850285" class="outline-4">
|
||||
<h4 id="org5850285"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org98d529a" class="outline-4">
|
||||
<h4 id="org98d529a"><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-orgb88e5af" class="outline-3">
|
||||
<h3 id="orgb88e5af"><span class="section-number-3">2.2</span> Electron-electron component \(f_{ee}\)</h3>
|
||||
<div id="outline-container-org7551f49" class="outline-3">
|
||||
<h3 id="org7551f49"><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-org3b0d638" class="outline-4">
|
||||
<h4 id="org3b0d638"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org230964c" class="outline-4">
|
||||
<h4 id="org230964c"><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-org97ffac6" class="outline-4">
|
||||
<h4 id="org97ffac6"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org09cb391" class="outline-4">
|
||||
<h4 id="org09cb391"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org578d975" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org00aa65d" 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-org2b7c4ba" class="outline-4">
|
||||
<h4 id="org2b7c4ba"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-orge49a1ca" class="outline-4">
|
||||
<h4 id="orge49a1ca"><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-org0077f86" class="outline-3">
|
||||
<h3 id="org0077f86"><span class="section-number-3">2.3</span> Electron-electron component derivative \(f'_{ee}\)</h3>
|
||||
<div id="outline-container-orgba4690d" class="outline-3">
|
||||
<h3 id="orgba4690d"><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-org2bea959" class="outline-4">
|
||||
<h4 id="org2bea959"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-org5c2f0a4" class="outline-4">
|
||||
<h4 id="org5c2f0a4"><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-org2235507" class="outline-4">
|
||||
<h4 id="org2235507"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orgc8fa848" class="outline-4">
|
||||
<h4 id="orgc8fa848"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org9b6e55c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb767d2e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1848,8 +1848,8 @@ TODO: Add equation
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org59e25ee" class="outline-4">
|
||||
<h4 id="org59e25ee"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-org21381f0" class="outline-4">
|
||||
<h4 id="org21381f0"><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-org4c99320" class="outline-3">
|
||||
<h3 id="org4c99320"><span class="section-number-3">2.4</span> Electron-nucleus component \(f_{en}\)</h3>
|
||||
<div id="outline-container-org8124696" class="outline-3">
|
||||
<h3 id="org8124696"><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-org0226a74" class="outline-4">
|
||||
<h4 id="org0226a74"><span class="section-number-4">2.4.1</span> Get</h4>
|
||||
<div id="outline-container-orgd3f3751" class="outline-4">
|
||||
<h4 id="orgd3f3751"><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-org877af5f" class="outline-4">
|
||||
<h4 id="org877af5f"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div id="outline-container-orgdb8651d" class="outline-4">
|
||||
<h4 id="orgdb8651d"><span class="section-number-4">2.4.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-4-2">
|
||||
<table id="org1150a38" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8ec4cc4" 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-org704a2a3" class="outline-4">
|
||||
<h4 id="org704a2a3"><span class="section-number-4">2.4.3</span> Test</h4>
|
||||
<div id="outline-container-org5dee32a" class="outline-4">
|
||||
<h4 id="org5dee32a"><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-org948b718" class="outline-3">
|
||||
<h3 id="org948b718"><span class="section-number-3">2.5</span> Electron-nucleus component derivative \(f'_{en}\)</h3>
|
||||
<div id="outline-container-org4c74796" class="outline-3">
|
||||
<h3 id="org4c74796"><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-orgdb92adb" class="outline-4">
|
||||
<h4 id="orgdb92adb"><span class="section-number-4">2.5.1</span> Get</h4>
|
||||
<div id="outline-container-org7348cf1" class="outline-4">
|
||||
<h4 id="org7348cf1"><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-orge8ce66b" class="outline-4">
|
||||
<h4 id="orge8ce66b"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div id="outline-container-org98d84e6" class="outline-4">
|
||||
<h4 id="org98d84e6"><span class="section-number-4">2.5.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-5-2">
|
||||
<table id="org2c24df4" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd77189b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2333,8 +2333,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orga2226e6" class="outline-4">
|
||||
<h4 id="orga2226e6"><span class="section-number-4">2.5.3</span> Test</h4>
|
||||
<div id="outline-container-orgf2edb58" class="outline-4">
|
||||
<h4 id="orgf2edb58"><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-org47fa2f7" class="outline-3">
|
||||
<h3 id="org47fa2f7"><span class="section-number-3">2.6</span> Electron-electron rescaled distances for each order</h3>
|
||||
<div id="outline-container-org3a1f6b9" class="outline-3">
|
||||
<h3 id="org3a1f6b9"><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-org41639ec" class="outline-4">
|
||||
<h4 id="org41639ec"><span class="section-number-4">2.6.1</span> Get</h4>
|
||||
<div id="outline-container-org66e637f" class="outline-4">
|
||||
<h4 id="org66e637f"><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-orgf296a0e" class="outline-4">
|
||||
<h4 id="orgf296a0e"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div id="outline-container-orge062ad6" class="outline-4">
|
||||
<h4 id="orge062ad6"><span class="section-number-4">2.6.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-6-2">
|
||||
<table id="orgf16de2d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org23e5c59" 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-org6bc9cb0" class="outline-4">
|
||||
<h4 id="org6bc9cb0"><span class="section-number-4">2.6.3</span> Test</h4>
|
||||
<div id="outline-container-org74ab6db" class="outline-4">
|
||||
<h4 id="org74ab6db"><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-org0b8aac8" class="outline-3">
|
||||
<h3 id="org0b8aac8"><span class="section-number-3">2.7</span> Electron-electron rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-orgc2d7379" class="outline-3">
|
||||
<h3 id="orgc2d7379"><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-org585c968" class="outline-4">
|
||||
<h4 id="org585c968"><span class="section-number-4">2.7.1</span> Get</h4>
|
||||
<div id="outline-container-orge0994b7" class="outline-4">
|
||||
<h4 id="orge0994b7"><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-org8c445c7" class="outline-4">
|
||||
<h4 id="org8c445c7"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div id="outline-container-org6b26fc7" class="outline-4">
|
||||
<h4 id="org6b26fc7"><span class="section-number-4">2.7.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-7-2">
|
||||
<table id="org22e3266" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgb81a718" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -2786,8 +2786,8 @@ TODO: write formulae
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8d5e577" class="outline-4">
|
||||
<h4 id="org8d5e577"><span class="section-number-4">2.7.3</span> Test</h4>
|
||||
<div id="outline-container-org8fe81fd" class="outline-4">
|
||||
<h4 id="org8fe81fd"><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-orge13df1b" class="outline-3">
|
||||
<h3 id="orge13df1b"><span class="section-number-3">2.8</span> Electron-nucleus rescaled distances for each order</h3>
|
||||
<div id="outline-container-orgd880552" class="outline-3">
|
||||
<h3 id="orgd880552"><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-orgb98147c" class="outline-4">
|
||||
<h4 id="orgb98147c"><span class="section-number-4">2.8.1</span> Get</h4>
|
||||
<div id="outline-container-org39e3d4b" class="outline-4">
|
||||
<h4 id="org39e3d4b"><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-orgfc1e507" class="outline-4">
|
||||
<h4 id="orgfc1e507"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div id="outline-container-orge56b3e7" class="outline-4">
|
||||
<h4 id="orge56b3e7"><span class="section-number-4">2.8.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-8-2">
|
||||
<table id="orgf51cc48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga4a9d5a" 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-orgf774a8a" class="outline-4">
|
||||
<h4 id="orgf774a8a"><span class="section-number-4">2.8.3</span> Test</h4>
|
||||
<div id="outline-container-orge8caaa8" class="outline-4">
|
||||
<h4 id="orge8caaa8"><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-org4917ac6" class="outline-3">
|
||||
<h3 id="org4917ac6"><span class="section-number-3">2.9</span> Electron-nucleus rescaled distances for each order and derivatives</h3>
|
||||
<div id="outline-container-org3ef9d4c" class="outline-3">
|
||||
<h3 id="org3ef9d4c"><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-orgd074d5a" class="outline-4">
|
||||
<h4 id="orgd074d5a"><span class="section-number-4">2.9.1</span> Get</h4>
|
||||
<div id="outline-container-org5cf4c41" class="outline-4">
|
||||
<h4 id="org5cf4c41"><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-orgb903f1d" class="outline-4">
|
||||
<h4 id="orgb903f1d"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div id="outline-container-org9119383" class="outline-4">
|
||||
<h4 id="org9119383"><span class="section-number-4">2.9.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-9-2">
|
||||
<table id="orgf579535" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org9d820e0" 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-org54845ef" class="outline-4">
|
||||
<h4 id="org54845ef"><span class="section-number-4">2.9.3</span> Test</h4>
|
||||
<div id="outline-container-org61e6c4d" class="outline-4">
|
||||
<h4 id="org61e6c4d"><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-orgdcfb6a5" class="outline-3">
|
||||
<h3 id="orgdcfb6a5"><span class="section-number-3">2.10</span> Prepare for electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-orgd311614" class="outline-3">
|
||||
<h3 id="orgd311614"><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-orgede85d3" class="outline-4">
|
||||
<h4 id="orgede85d3"><span class="section-number-4">2.10.1</span> Get</h4>
|
||||
<div id="outline-container-orgc38450c" class="outline-4">
|
||||
<h4 id="orgc38450c"><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-org2bac7ae" class="outline-4">
|
||||
<h4 id="org2bac7ae"><span class="section-number-4">2.10.2</span> Compute dim<sub>cord</sub><sub>vect</sub></h4>
|
||||
<div id="outline-container-orgab8f8bb" class="outline-4">
|
||||
<h4 id="orgab8f8bb"><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="org4d53f48" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgeca1674" 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-org253ce63" class="outline-4">
|
||||
<h4 id="org253ce63"><span class="section-number-4">2.10.3</span> Compute cord<sub>vect</sub><sub>full</sub></h4>
|
||||
<div id="outline-container-org26f6847" class="outline-4">
|
||||
<h4 id="org26f6847"><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="orga228fa1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org3837a09" 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-org16a50c5" class="outline-4">
|
||||
<h4 id="org16a50c5"><span class="section-number-4">2.10.4</span> Compute lkpm<sub>combined</sub><sub>index</sub></h4>
|
||||
<div id="outline-container-org0c5c9eb" class="outline-4">
|
||||
<h4 id="org0c5c9eb"><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="orgdee94bb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org35765dc" 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-org923719e" class="outline-4">
|
||||
<h4 id="org923719e"><span class="section-number-4">2.10.5</span> Test</h4>
|
||||
<div id="outline-container-orgc3a3eb1" class="outline-4">
|
||||
<h4 id="orgc3a3eb1"><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-orgc4eed98" class="outline-3">
|
||||
<h3 id="orgc4eed98"><span class="section-number-3">2.11</span> Electron-electron-nucleus Jastrow \(f_{een}\)</h3>
|
||||
<div id="outline-container-org96c9278" class="outline-3">
|
||||
<h3 id="org96c9278"><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-org206301a" class="outline-4">
|
||||
<h4 id="org206301a"><span class="section-number-4">2.11.1</span> Get</h4>
|
||||
<div id="outline-container-orge127056" class="outline-4">
|
||||
<h4 id="orge127056"><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-org46c2c1f" class="outline-4">
|
||||
<h4 id="org46c2c1f"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div id="outline-container-orga292e91" class="outline-4">
|
||||
<h4 id="orga292e91"><span class="section-number-4">2.11.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-11-2">
|
||||
<table id="orge8a2e93" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orga559dd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -3850,8 +3850,8 @@ TODO: write equations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org710cb86" class="outline-4">
|
||||
<h4 id="org710cb86"><span class="section-number-4">2.11.3</span> Test</h4>
|
||||
<div id="outline-container-orgb7e4c6f" class="outline-4">
|
||||
<h4 id="orgb7e4c6f"><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-org8363917" class="outline-3">
|
||||
<h3 id="org8363917"><span class="section-number-3">2.12</span> Electron-electron-nucleus Jastrow \(f_{een}\) derivative</h3>
|
||||
<div id="outline-container-org1a2e612" class="outline-3">
|
||||
<h3 id="org1a2e612"><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-org7694255" class="outline-4">
|
||||
<h4 id="org7694255"><span class="section-number-4">2.12.1</span> Get</h4>
|
||||
<div id="outline-container-org706dcf7" class="outline-4">
|
||||
<h4 id="org706dcf7"><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-org2682047" class="outline-4">
|
||||
<h4 id="org2682047"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div id="outline-container-orgcbf6f9f" class="outline-4">
|
||||
<h4 id="orgcbf6f9f"><span class="section-number-4">2.12.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-12-2">
|
||||
<table id="org84cf36e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8e31b0d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -4118,8 +4118,8 @@ TODO: write equations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org85cb912" class="outline-4">
|
||||
<h4 id="org85cb912"><span class="section-number-4">2.12.3</span> Test</h4>
|
||||
<div id="outline-container-org7affbf7" class="outline-4">
|
||||
<h4 id="org7affbf7"><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: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 16:00</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>
|
||||
<!-- 2021-10-14 Thu 19:58 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#org27c1908">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org8ad45ae">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org3ae49ae">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org5ba4a21">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org55899e1">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org7372a72">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org27c1908" class="outline-2">
|
||||
<h2 id="org27c1908"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org5ba4a21" class="outline-2">
|
||||
<h2 id="org5ba4a21"><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-org8ad45ae" class="outline-2">
|
||||
<h2 id="org8ad45ae"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org55899e1" class="outline-2">
|
||||
<h2 id="org55899e1"><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-org3ae49ae" class="outline-2">
|
||||
<h2 id="org3ae49ae"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org7372a72" class="outline-2">
|
||||
<h2 id="org7372a72"><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: 2021-10-14 Thu 19:58</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#orge40fdac">1. Context</a>
|
||||
<li><a href="#orgedad55c">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org2a3e05b">1.1. Data structure</a></li>
|
||||
<li><a href="#orga85d16b">1.2. Access functions</a></li>
|
||||
<li><a href="#orgadbe6c9">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org530179d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgbdd1833">1.2. Access functions</a></li>
|
||||
<li><a href="#org97be983">1.3. Initialization functions</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org327efee">2. Computation</a>
|
||||
<li><a href="#org44b2573">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org6989efd">2.1. Computation of MOs</a>
|
||||
<li><a href="#org0877c35">2.1. Computation of MOs</a>
|
||||
<ul>
|
||||
<li><a href="#org6acf7af">2.1.1. Get</a></li>
|
||||
<li><a href="#orge9e9d4c">2.1.2. Provide</a></li>
|
||||
<li><a href="#orgca1c8ff">2.1.3. Compute</a></li>
|
||||
<li><a href="#org3a86700">2.1.4. Test</a></li>
|
||||
<li><a href="#org7978e02">2.1.1. Get</a></li>
|
||||
<li><a href="#orga59eef9">2.1.2. Provide</a></li>
|
||||
<li><a href="#org0b029f7">2.1.3. Compute</a></li>
|
||||
<li><a href="#org431e224">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-orge40fdac" class="outline-2">
|
||||
<h2 id="orge40fdac"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-orgedad55c" class="outline-2">
|
||||
<h2 id="orgedad55c"><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:
|
||||
@ -396,8 +396,8 @@ Computed data:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2a3e05b" class="outline-3">
|
||||
<h3 id="org2a3e05b"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org530179d" class="outline-3">
|
||||
<h3 id="org530179d"><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> {
|
||||
@ -424,8 +424,8 @@ this mechanism.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga85d16b" class="outline-3">
|
||||
<h3 id="orga85d16b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgbdd1833" class="outline-3">
|
||||
<h3 id="orgbdd1833"><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
|
||||
@ -439,8 +439,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgadbe6c9" class="outline-3">
|
||||
<h3 id="orgadbe6c9"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org97be983" class="outline-3">
|
||||
<h3 id="org97be983"><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
|
||||
@ -461,16 +461,16 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org327efee" class="outline-2">
|
||||
<h2 id="org327efee"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org44b2573" class="outline-2">
|
||||
<h2 id="org44b2573"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org6989efd" class="outline-3">
|
||||
<h3 id="org6989efd"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
||||
<div id="outline-container-org0877c35" class="outline-3">
|
||||
<h3 id="org0877c35"><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-org6acf7af" class="outline-4">
|
||||
<h4 id="org6acf7af"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org7978e02" class="outline-4">
|
||||
<h4 id="org7978e02"><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>);
|
||||
@ -479,14 +479,14 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge9e9d4c" class="outline-4">
|
||||
<h4 id="orge9e9d4c"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
<div id="outline-container-orga59eef9" class="outline-4">
|
||||
<h4 id="orga59eef9"><span class="section-number-4">2.1.2</span> Provide</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgca1c8ff" class="outline-4">
|
||||
<h4 id="orgca1c8ff"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div id="outline-container-org0b029f7" class="outline-4">
|
||||
<h4 id="org0b029f7"><span class="section-number-4">2.1.3</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<table id="orgdf082c8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8bab637" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -658,15 +658,15 @@ computed to accelerate the calculations.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org3a86700" class="outline-4">
|
||||
<h4 id="org3a86700"><span class="section-number-4">2.1.4</span> Test</h4>
|
||||
<div id="outline-container-org431e224" class="outline-4">
|
||||
<h4 id="org431e224"><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: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#orgd907451">1. Context</a>
|
||||
<li><a href="#org9364e10">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org956291d">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc7d3c80">1.2. Access functions</a></li>
|
||||
<li><a href="#orgce56855">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org6944785">1.4. Test</a></li>
|
||||
<li><a href="#org50f3bea">1.1. Data structure</a></li>
|
||||
<li><a href="#orgab10540">1.2. Access functions</a></li>
|
||||
<li><a href="#org0c644d4">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org5e19e5f">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org0320a54">2. Computation</a>
|
||||
<li><a href="#org9c20d0f">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#org23d4736">2.1. Nucleus-nucleus distances</a>
|
||||
<li><a href="#org1b9f4f9">2.1. Nucleus-nucleus distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc1b918e">2.1.1. Get</a></li>
|
||||
<li><a href="#orga3098a7">2.1.2. Compute</a></li>
|
||||
<li><a href="#org46ddcec">2.1.3. Test</a></li>
|
||||
<li><a href="#orgaa09d3c">2.1.1. Get</a></li>
|
||||
<li><a href="#org7986970">2.1.2. Compute</a></li>
|
||||
<li><a href="#org1a6219a">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8528bac">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<li><a href="#orgc68963b">2.2. Nucleus-nucleus rescaled distances</a>
|
||||
<ul>
|
||||
<li><a href="#org96087a3">2.2.1. Get</a></li>
|
||||
<li><a href="#org38599b7">2.2.2. Compute</a></li>
|
||||
<li><a href="#orgb911cb0">2.2.3. Test</a></li>
|
||||
<li><a href="#org15b1d6b">2.2.1. Get</a></li>
|
||||
<li><a href="#org2c3cbef">2.2.2. Compute</a></li>
|
||||
<li><a href="#org5683b3a">2.2.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1122137">2.3. Nuclear repulsion energy</a>
|
||||
<li><a href="#orgf74e91b">2.3. Nuclear repulsion energy</a>
|
||||
<ul>
|
||||
<li><a href="#org135a6ac">2.3.1. Get</a></li>
|
||||
<li><a href="#orga240d90">2.3.2. Compute</a></li>
|
||||
<li><a href="#org4225105">2.3.3. Test</a></li>
|
||||
<li><a href="#orgece9df6">2.3.1. Get</a></li>
|
||||
<li><a href="#orge5abb06">2.3.2. Compute</a></li>
|
||||
<li><a href="#orgf22295a">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-orgd907451" class="outline-2">
|
||||
<h2 id="orgd907451"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org9364e10" class="outline-2">
|
||||
<h2 id="org9364e10"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
@ -463,8 +463,8 @@ The following data stored in the context:
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org956291d" class="outline-3">
|
||||
<h3 id="org956291d"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org50f3bea" class="outline-3">
|
||||
<h3 id="org50f3bea"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_nucleus_struct</span> {
|
||||
@ -523,8 +523,8 @@ this mechanism.
|
||||
|
||||
|
||||
|
||||
<div id="outline-container-orgc7d3c80" class="outline-3">
|
||||
<h3 id="orgc7d3c80"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgab10540" class="outline-3">
|
||||
<h3 id="orgab10540"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to nuclei have been set, the following
|
||||
@ -538,8 +538,8 @@ function returns <code>true</code>.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgce56855" class="outline-3">
|
||||
<h3 id="orgce56855"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org0c644d4" class="outline-3">
|
||||
<h3 id="org0c644d4"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the nuclei in the context, the
|
||||
@ -574,8 +574,8 @@ atoms. The coordinates should be given in atomic units.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6944785" class="outline-3">
|
||||
<h3 id="org6944785"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-org5e19e5f" class="outline-3">
|
||||
<h3 id="org5e19e5f"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
||||
@ -659,8 +659,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0320a54" class="outline-2">
|
||||
<h2 id="org0320a54"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-org9c20d0f" class="outline-2">
|
||||
<h2 id="org9c20d0f"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
@ -673,12 +673,12 @@ current date is stored.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org23d4736" class="outline-3">
|
||||
<h3 id="org23d4736"><span class="section-number-3">2.1</span> Nucleus-nucleus distances</h3>
|
||||
<div id="outline-container-org1b9f4f9" class="outline-3">
|
||||
<h3 id="org1b9f4f9"><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-orgc1b918e" class="outline-4">
|
||||
<h4 id="orgc1b918e"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-orgaa09d3c" class="outline-4">
|
||||
<h4 id="orgaa09d3c"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
@ -687,10 +687,10 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga3098a7" class="outline-4">
|
||||
<h4 id="orga3098a7"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org7986970" class="outline-4">
|
||||
<h4 id="org7986970"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="org20b1981" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0cf1e7a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -768,8 +768,8 @@ current date is stored.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org46ddcec" class="outline-4">
|
||||
<h4 id="org46ddcec"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-org1a6219a" class="outline-4">
|
||||
<h4 id="org1a6219a"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -789,12 +789,12 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org8528bac" class="outline-3">
|
||||
<h3 id="org8528bac"><span class="section-number-3">2.2</span> Nucleus-nucleus rescaled distances</h3>
|
||||
<div id="outline-container-orgc68963b" class="outline-3">
|
||||
<h3 id="orgc68963b"><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-org96087a3" class="outline-4">
|
||||
<h4 id="org96087a3"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div id="outline-container-org15b1d6b" class="outline-4">
|
||||
<h4 id="org15b1d6b"><span class="section-number-4">2.2.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_nn_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
||||
@ -803,10 +803,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org38599b7" class="outline-4">
|
||||
<h4 id="org38599b7"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div id="outline-container-org2c3cbef" class="outline-4">
|
||||
<h4 id="org2c3cbef"><span class="section-number-4">2.2.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<table id="org140d3a5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgefad91e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -885,8 +885,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb911cb0" class="outline-4">
|
||||
<h4 id="orgb911cb0"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div id="outline-container-org5683b3a" class="outline-4">
|
||||
<h4 id="org5683b3a"><span class="section-number-4">2.2.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1122137" class="outline-3">
|
||||
<h3 id="org1122137"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div id="outline-container-orgf74e91b" class="outline-3">
|
||||
<h3 id="orgf74e91b"><span class="section-number-3">2.3</span> Nuclear repulsion energy</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
\[
|
||||
@ -916,8 +916,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org135a6ac" class="outline-4">
|
||||
<h4 id="org135a6ac"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div id="outline-container-orgece9df6" class="outline-4">
|
||||
<h4 id="orgece9df6"><span class="section-number-4">2.3.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-3-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_nucleus_repulsion</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">energy</span>);
|
||||
@ -926,10 +926,10 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga240d90" class="outline-4">
|
||||
<h4 id="orga240d90"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div id="outline-container-orge5abb06" class="outline-4">
|
||||
<h4 id="orge5abb06"><span class="section-number-4">2.3.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-3-2">
|
||||
<table id="org0318707" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge7ec991" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1017,8 +1017,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4225105" class="outline-4">
|
||||
<h4 id="org4225105"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div id="outline-container-orgf22295a" class="outline-4">
|
||||
<h4 id="orgf22295a"><span class="section-number-4">2.3.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-3-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
@ -1038,7 +1038,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:58 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#orgd8b7485">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org58b1e0c">2. Precision</a></li>
|
||||
<li><a href="#org2ac5019">3. Range</a></li>
|
||||
<li><a href="#org06a875a">4. Helper functions</a></li>
|
||||
<li><a href="#orgd6eac0b">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org01131ef">2. Precision</a></li>
|
||||
<li><a href="#org6cc6461">3. Range</a></li>
|
||||
<li><a href="#org9521372">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd8b7485" class="outline-2">
|
||||
<h2 id="orgd8b7485"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-orgd6eac0b" class="outline-2">
|
||||
<h2 id="orgd6eac0b"><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="orga3a3ebf" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4ea497d" 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-org58b1e0c" class="outline-2">
|
||||
<h2 id="org58b1e0c"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org01131ef" class="outline-2">
|
||||
<h2 id="org01131ef"><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-org2ac5019" class="outline-2">
|
||||
<h2 id="org2ac5019"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-org6cc6461" class="outline-2">
|
||||
<h2 id="org6cc6461"><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-org06a875a" class="outline-2">
|
||||
<h2 id="org06a875a"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org9521372" class="outline-2">
|
||||
<h2 id="org9521372"><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: 2021-10-14 Thu 19:58</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 16:00 -->
|
||||
<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="#org750fb12">1. Headers</a></li>
|
||||
<li><a href="#org5d11dbb">2. Naïve Sherman-Morrison</a>
|
||||
<li><a href="#org5d713fd">1. Headers</a></li>
|
||||
<li><a href="#orgd79e20c">2. Naïve Sherman-Morrison</a>
|
||||
<ul>
|
||||
<li><a href="#org0e50394">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<li><a href="#org99fe162">2.1. <code>qmckl_sherman_morrison</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgab20cc5">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orga93fb90">2.1.2. C header</a></li>
|
||||
<li><a href="#org4c35116">2.1.3. C source</a></li>
|
||||
<li><a href="#orgb68b9dd">2.1.4. Performance</a></li>
|
||||
<li><a href="#orgd55b1b6">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org313775c">2.1.2. C header</a></li>
|
||||
<li><a href="#org5020d20">2.1.3. C source</a></li>
|
||||
<li><a href="#orgfc7ed46">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org8390552">3. Woodbury 2x2</a>
|
||||
<li><a href="#org741386a">3. Woodbury 2x2</a>
|
||||
<ul>
|
||||
<li><a href="#org2dd229f">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<li><a href="#orgb9cc0af">3.1. <code>qmckl_woodbury_2</code></a>
|
||||
<ul>
|
||||
<li><a href="#org18bd857">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org0ee17b0">3.1.2. C header</a></li>
|
||||
<li><a href="#orga0cc852">3.1.3. C source</a></li>
|
||||
<li><a href="#org415da71">3.1.4. Performance</a></li>
|
||||
<li><a href="#org4a6b07e">3.1.1. Requirements</a></li>
|
||||
<li><a href="#org83e9615">3.1.2. C header</a></li>
|
||||
<li><a href="#orge7be20c">3.1.3. C source</a></li>
|
||||
<li><a href="#org5b0f53b">3.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf24687f">4. Woodbury 3x3</a>
|
||||
<li><a href="#org16ead15">4. Woodbury 3x3</a>
|
||||
<ul>
|
||||
<li><a href="#orgfb2b44e">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<li><a href="#org8ab7966">4.1. <code>qmckl_woodbury_3</code></a>
|
||||
<ul>
|
||||
<li><a href="#orge3f0050">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org623257d">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb2a022b">4.1.3. C source</a></li>
|
||||
<li><a href="#org6a84842">4.1.4. Performance…</a></li>
|
||||
<li><a href="#orga473309">4.1.1. Requirements</a></li>
|
||||
<li><a href="#org4a00dd7">4.1.2. C header</a></li>
|
||||
<li><a href="#orgb31acda">4.1.3. C source</a></li>
|
||||
<li><a href="#orgb9cd8bc">4.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgc6b8a55">5. Sherman-Morrison with update splitting</a>
|
||||
<li><a href="#orgb14fec2">5. Sherman-Morrison with update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#org5e4cfda">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<li><a href="#orgf7841f3">5.1. <code>qmckl_sherman_morrison_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#org004f343">5.1.1. Requirements</a></li>
|
||||
<li><a href="#orgb9ea905">5.1.2. C header</a></li>
|
||||
<li><a href="#orgf146d69">5.1.3. C source</a></li>
|
||||
<li><a href="#orgf4d8258">5.1.4. Performance…</a></li>
|
||||
<li><a href="#org8edf284">5.1.1. Requirements</a></li>
|
||||
<li><a href="#org692014d">5.1.2. C header</a></li>
|
||||
<li><a href="#orgc9772eb">5.1.3. C source</a></li>
|
||||
<li><a href="#orga558fbf">5.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7fbe7fb">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<li><a href="#orga7e62e0">6. Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</a>
|
||||
<ul>
|
||||
<li><a href="#orga84f3bc">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<li><a href="#orgf382629">6.1. <code>qmckl_sherman_morrison_smw32s</code></a>
|
||||
<ul>
|
||||
<li><a href="#org00c8f3a">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org36b7d20">6.1.2. C header</a></li>
|
||||
<li><a href="#org545f56b">6.1.3. C source</a></li>
|
||||
<li><a href="#org6d591b5">6.1.4. Performance…</a></li>
|
||||
<li><a href="#orge7aceb4">6.1.1. Requirements</a></li>
|
||||
<li><a href="#org5369c11">6.1.2. C header</a></li>
|
||||
<li><a href="#org7cf0575">6.1.3. C source</a></li>
|
||||
<li><a href="#org7fc815d">6.1.4. Performance…</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgaa0cb1f">7. Helper Functions</a>
|
||||
<li><a href="#org757134b">7. Helper Functions</a>
|
||||
<ul>
|
||||
<li><a href="#org676f428">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<li><a href="#org349dd54">7.1. <code>qmckl_slagel_splitting</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgbc20fcc">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orge4374be">7.1.2. C header</a></li>
|
||||
<li><a href="#org6bb5d8f">7.1.3. C source</a></li>
|
||||
<li><a href="#org977e39b">7.1.4. Performance</a></li>
|
||||
<li><a href="#orgcd0b05b">7.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc164f78">7.1.2. C header</a></li>
|
||||
<li><a href="#org6abf61d">7.1.3. C source</a></li>
|
||||
<li><a href="#org9bb0482">7.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org24916fc">8. End of files</a></li>
|
||||
<li><a href="#org8a76ff1">8. End of files</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org750fb12" class="outline-2">
|
||||
<h2 id="org750fb12"><span class="section-number-2">1</span> Headers</h2>
|
||||
<div id="outline-container-org5d713fd" class="outline-2">
|
||||
<h2 id="org5d713fd"><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-org5d11dbb" class="outline-2">
|
||||
<h2 id="org5d11dbb"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div id="outline-container-orgd79e20c" class="outline-2">
|
||||
<h2 id="orgd79e20c"><span class="section-number-2">2</span> Naïve Sherman-Morrison</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org0e50394" class="outline-3">
|
||||
<h3 id="org0e50394"><span class="section-number-3">2.1</span> <code>qmckl_sherman_morrison</code></h3>
|
||||
<div id="outline-container-org99fe162" class="outline-3">
|
||||
<h3 id="org99fe162"><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="orga12aa66" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org25247d1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -550,8 +550,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab20cc5" class="outline-4">
|
||||
<h4 id="orgab20cc5"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd55b1b6" class="outline-4">
|
||||
<h4 id="orgd55b1b6"><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>
|
||||
@ -565,8 +565,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga93fb90" class="outline-4">
|
||||
<h4 id="orga93fb90"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-org313775c" class="outline-4">
|
||||
<h4 id="org313775c"><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> (
|
||||
@ -583,8 +583,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4c35116" class="outline-4">
|
||||
<h4 id="org4c35116"><span class="section-number-4">2.1.3</span> C source</h4>
|
||||
<div id="outline-container-org5020d20" class="outline-4">
|
||||
<h4 id="org5020d20"><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>
|
||||
@ -653,8 +653,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb68b9dd" class="outline-4">
|
||||
<h4 id="orgb68b9dd"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgfc7ed46" class="outline-4">
|
||||
<h4 id="orgfc7ed46"><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
|
||||
@ -666,12 +666,12 @@ where applying the update causes singular behaviour.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8390552" class="outline-2">
|
||||
<h2 id="org8390552"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div id="outline-container-org741386a" class="outline-2">
|
||||
<h2 id="org741386a"><span class="section-number-2">3</span> Woodbury 2x2</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org2dd229f" class="outline-3">
|
||||
<h3 id="org2dd229f"><span class="section-number-3">3.1</span> <code>qmckl_woodbury_2</code></h3>
|
||||
<div id="outline-container-orgb9cc0af" class="outline-3">
|
||||
<h3 id="orgb9cc0af"><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
|
||||
@ -695,7 +695,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org4a20633" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4901dc9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -760,8 +760,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org18bd857" class="outline-4">
|
||||
<h4 id="org18bd857"><span class="section-number-4">3.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org4a6b07e" class="outline-4">
|
||||
<h4 id="org4a6b07e"><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>
|
||||
@ -774,8 +774,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ee17b0" class="outline-4">
|
||||
<h4 id="org0ee17b0"><span class="section-number-4">3.1.2</span> C header</h4>
|
||||
<div id="outline-container-org83e9615" class="outline-4">
|
||||
<h4 id="org83e9615"><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> (
|
||||
@ -791,8 +791,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga0cc852" class="outline-4">
|
||||
<h4 id="orga0cc852"><span class="section-number-4">3.1.3</span> C source</h4>
|
||||
<div id="outline-container-orge7be20c" class="outline-4">
|
||||
<h4 id="orge7be20c"><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>
|
||||
@ -878,8 +878,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org415da71" class="outline-4">
|
||||
<h4 id="org415da71"><span class="section-number-4">3.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org5b0f53b" class="outline-4">
|
||||
<h4 id="org5b0f53b"><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
|
||||
@ -890,12 +890,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf24687f" class="outline-2">
|
||||
<h2 id="orgf24687f"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div id="outline-container-org16ead15" class="outline-2">
|
||||
<h2 id="org16ead15"><span class="section-number-2">4</span> Woodbury 3x3</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
</div>
|
||||
<div id="outline-container-orgfb2b44e" class="outline-3">
|
||||
<h3 id="orgfb2b44e"><span class="section-number-3">4.1</span> <code>qmckl_woodbury_3</code></h3>
|
||||
<div id="outline-container-org8ab7966" class="outline-3">
|
||||
<h3 id="org8ab7966"><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
|
||||
@ -916,7 +916,7 @@ from applying the updates to the original matrix.
|
||||
|
||||
|
||||
|
||||
<table id="org0c62fed" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgc27714e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -981,8 +981,8 @@ from applying the updates to the original matrix.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge3f0050" class="outline-4">
|
||||
<h4 id="orge3f0050"><span class="section-number-4">4.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orga473309" class="outline-4">
|
||||
<h4 id="orga473309"><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>
|
||||
@ -995,8 +995,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org623257d" class="outline-4">
|
||||
<h4 id="org623257d"><span class="section-number-4">4.1.2</span> C header</h4>
|
||||
<div id="outline-container-org4a00dd7" class="outline-4">
|
||||
<h4 id="org4a00dd7"><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> (
|
||||
@ -1012,8 +1012,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb2a022b" class="outline-4">
|
||||
<h4 id="orgb2a022b"><span class="section-number-4">4.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgb31acda" class="outline-4">
|
||||
<h4 id="orgb31acda"><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>
|
||||
@ -1114,8 +1114,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a84842" class="outline-4">
|
||||
<h4 id="org6a84842"><span class="section-number-4">4.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orgb9cd8bc" class="outline-4">
|
||||
<h4 id="orgb9cd8bc"><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
|
||||
@ -1126,12 +1126,12 @@ it is sure they will not result in a singular matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc6b8a55" class="outline-2">
|
||||
<h2 id="orgc6b8a55"><span class="section-number-2">5</span> Sherman-Morrison with update splitting</h2>
|
||||
<div id="outline-container-orgb14fec2" class="outline-2">
|
||||
<h2 id="orgb14fec2"><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-org5e4cfda" class="outline-3">
|
||||
<h3 id="org5e4cfda"><span class="section-number-3">5.1</span> <code>qmckl_sherman_morrison_splitting</code></h3>
|
||||
<div id="outline-container-orgf7841f3" class="outline-3">
|
||||
<h3 id="orgf7841f3"><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
|
||||
@ -1153,7 +1153,7 @@ 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="org9272df9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orge62a408" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1230,8 +1230,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org004f343" class="outline-4">
|
||||
<h4 id="org004f343"><span class="section-number-4">5.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org8edf284" class="outline-4">
|
||||
<h4 id="org8edf284"><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>
|
||||
@ -1245,8 +1245,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb9ea905" class="outline-4">
|
||||
<h4 id="orgb9ea905"><span class="section-number-4">5.1.2</span> C header</h4>
|
||||
<div id="outline-container-org692014d" class="outline-4">
|
||||
<h4 id="org692014d"><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> (
|
||||
@ -1263,8 +1263,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf146d69" class="outline-4">
|
||||
<h4 id="orgf146d69"><span class="section-number-4">5.1.3</span> C source</h4>
|
||||
<div id="outline-container-orgc9772eb" class="outline-4">
|
||||
<h4 id="orgc9772eb"><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>
|
||||
@ -1303,8 +1303,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf4d8258" class="outline-4">
|
||||
<h4 id="orgf4d8258"><span class="section-number-4">5.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-orga558fbf" class="outline-4">
|
||||
<h4 id="orga558fbf"><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.
|
||||
@ -1314,12 +1314,12 @@ This kernel performs best when there are 2 or more rank-1 update cycles and fail
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7fbe7fb" class="outline-2">
|
||||
<h2 id="org7fbe7fb"><span class="section-number-2">6</span> Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting</h2>
|
||||
<div id="outline-container-orga7e62e0" class="outline-2">
|
||||
<h2 id="orga7e62e0"><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-orga84f3bc" class="outline-3">
|
||||
<h3 id="orga84f3bc"><span class="section-number-3">6.1</span> <code>qmckl_sherman_morrison_smw32s</code></h3>
|
||||
<div id="outline-container-orgf382629" class="outline-3">
|
||||
<h3 id="orgf382629"><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,
|
||||
@ -1334,7 +1334,7 @@ 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="org84bbed7" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org34ae03b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1407,8 +1407,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org00c8f3a" class="outline-4">
|
||||
<h4 id="org00c8f3a"><span class="section-number-4">6.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orge7aceb4" class="outline-4">
|
||||
<h4 id="orge7aceb4"><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>
|
||||
@ -1422,8 +1422,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36b7d20" class="outline-4">
|
||||
<h4 id="org36b7d20"><span class="section-number-4">6.1.2</span> C header</h4>
|
||||
<div id="outline-container-org5369c11" class="outline-4">
|
||||
<h4 id="org5369c11"><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> (
|
||||
@ -1440,8 +1440,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org545f56b" class="outline-4">
|
||||
<h4 id="org545f56b"><span class="section-number-4">6.1.3</span> C source</h4>
|
||||
<div id="outline-container-org7cf0575" class="outline-4">
|
||||
<h4 id="org7cf0575"><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>
|
||||
@ -1518,8 +1518,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6d591b5" class="outline-4">
|
||||
<h4 id="org6d591b5"><span class="section-number-4">6.1.4</span> Performance…</h4>
|
||||
<div id="outline-container-org7fc815d" class="outline-4">
|
||||
<h4 id="org7fc815d"><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.
|
||||
@ -1529,8 +1529,8 @@ This kernel performs best for update cycles with 2 or more rank-1 updates and th
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgaa0cb1f" class="outline-2">
|
||||
<h2 id="orgaa0cb1f"><span class="section-number-2">7</span> Helper Functions</h2>
|
||||
<div id="outline-container-org757134b" class="outline-2">
|
||||
<h2 id="org757134b"><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.
|
||||
@ -1538,8 +1538,8 @@ These functions can only be used internally by the kernels in this module.
|
||||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org676f428" class="outline-3">
|
||||
<h3 id="org676f428"><span class="section-number-3">7.1</span> <code>qmckl_slagel_splitting</code></h3>
|
||||
<div id="outline-container-org349dd54" class="outline-3">
|
||||
<h3 id="org349dd54"><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.
|
||||
@ -1559,7 +1559,7 @@ 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="orgddbb8bc" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orged6da72" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
@ -1646,8 +1646,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-orgbc20fcc" class="outline-4">
|
||||
<h4 id="orgbc20fcc"><span class="section-number-4">7.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgcd0b05b" class="outline-4">
|
||||
<h4 id="orgcd0b05b"><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>Dim >= 2</code></li>
|
||||
@ -1663,8 +1663,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4374be" class="outline-4">
|
||||
<h4 id="orge4374be"><span class="section-number-4">7.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgc164f78" class="outline-4">
|
||||
<h4 id="orgc164f78"><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> (
|
||||
@ -1683,8 +1683,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6bb5d8f" class="outline-4">
|
||||
<h4 id="org6bb5d8f"><span class="section-number-4">7.1.3</span> C source</h4>
|
||||
<div id="outline-container-org6abf61d" class="outline-4">
|
||||
<h4 id="org6abf61d"><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>
|
||||
@ -1761,8 +1761,8 @@ from applying the updates to the original matrix.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org977e39b" class="outline-4">
|
||||
<h4 id="org977e39b"><span class="section-number-4">7.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org9bb0482" class="outline-4">
|
||||
<h4 id="org9bb0482"><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
|
||||
@ -1773,8 +1773,8 @@ with Sherman-Morrison and update splitting. Please look at the performance recco
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org24916fc" class="outline-2">
|
||||
<h2 id="org24916fc"><span class="section-number-2">8</span> End of files</h2>
|
||||
<div id="outline-container-org8a76ff1" class="outline-2">
|
||||
<h2 id="org8a76ff1"><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);
|
||||
@ -1788,7 +1788,7 @@ 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: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 16:00</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 16:00 -->
|
||||
<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="#orgf2e5efa">1. CHBrClF</a>
|
||||
<li><a href="#orgaa88de8">1. CHBrClF</a>
|
||||
<ul>
|
||||
<li><a href="#orgdaa7ea5">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org979d9ad">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#orgce0c038">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgd08aa04">1.4. Electron coordinates</a></li>
|
||||
<li><a href="#org752d299">1.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org301883d">1.2. Atomic basis set</a></li>
|
||||
<li><a href="#org3ffea46">1.3. Molecular orbitals</a></li>
|
||||
<li><a href="#orgae74b65">1.4. Electron coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org39ebcf9">2. N2</a>
|
||||
<li><a href="#orge021e4c">2. N2</a>
|
||||
<ul>
|
||||
<li><a href="#org2997b3f">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org0ddea06">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgda021a2">2.3. Jastrow related data</a></li>
|
||||
<li><a href="#orga9b3c4f">2.1. XYZ coordinates</a></li>
|
||||
<li><a href="#org4d7b271">2.2. Electron coordinates</a></li>
|
||||
<li><a href="#orgf1e68e2">2.3. Jastrow related data</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2e5efa" class="outline-2">
|
||||
<h2 id="orgf2e5efa"><span class="section-number-2">1</span> CHBrClF</h2>
|
||||
<div id="outline-container-orgaa88de8" class="outline-2">
|
||||
<h2 id="orgaa88de8"><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-orgdaa7ea5" class="outline-3">
|
||||
<h3 id="orgdaa7ea5"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-org752d299" class="outline-3">
|
||||
<h3 id="org752d299"><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-org979d9ad" class="outline-3">
|
||||
<h3 id="org979d9ad"><span class="section-number-3">1.2</span> Atomic basis set</h3>
|
||||
<div id="outline-container-org301883d" class="outline-3">
|
||||
<h3 id="org301883d"><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-orgce0c038" class="outline-3">
|
||||
<h3 id="orgce0c038"><span class="section-number-3">1.3</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-org3ffea46" class="outline-3">
|
||||
<h3 id="org3ffea46"><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-orgd08aa04" class="outline-3">
|
||||
<h3 id="orgd08aa04"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div id="outline-container-orgae74b65" class="outline-3">
|
||||
<h3 id="orgae74b65"><span class="section-number-3">1.4</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60374,8 +60374,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
|
||||
|
||||
<div id="outline-container-org39ebcf9" class="outline-2">
|
||||
<h2 id="org39ebcf9"><span class="section-number-2">2</span> N2</h2>
|
||||
<div id="outline-container-orge021e4c" class="outline-2">
|
||||
<h2 id="orge021e4c"><span class="section-number-2">2</span> N2</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60416,8 +60416,8 @@ treated by pseudopotentials thus excluded from the actual calculation.
|
||||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2997b3f" class="outline-3">
|
||||
<h3 id="org2997b3f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div id="outline-container-orga9b3c4f" class="outline-3">
|
||||
<h3 id="orga9b3c4f"><span class="section-number-3">2.1</span> XYZ coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<pre class="example">
|
||||
2
|
||||
@ -60444,8 +60444,8 @@ Nuclear coordinates are stored in atomic units in transposed format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ddea06" class="outline-3">
|
||||
<h3 id="org0ddea06"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div id="outline-container-org4d7b271" class="outline-3">
|
||||
<h3 id="org4d7b271"><span class="section-number-3">2.2</span> Electron coordinates</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
Electron coordinates are stored in atomic units in normal format.
|
||||
@ -60474,8 +60474,8 @@ Electron coordinates are stored in atomic units in normal format.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgda021a2" class="outline-3">
|
||||
<h3 id="orgda021a2"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div id="outline-container-orgf1e68e2" class="outline-3">
|
||||
<h3 id="orgf1e68e2"><span class="section-number-3">2.3</span> Jastrow related data</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
@ -60574,7 +60574,7 @@ Ramon Panades Baruetta.
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 16:00</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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>
|
||||
@ -311,52 +311,52 @@ for the JavaScript code in this tag.
|
||||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdfc506b">1. Local functions</a>
|
||||
<li><a href="#orgd9b1969">1. Local functions</a>
|
||||
<ul>
|
||||
<li><a href="#orgedbda39">1.1. Open file</a></li>
|
||||
<li><a href="#org69370df">1.2. Electron</a></li>
|
||||
<li><a href="#orgb0e544e">1.3. Nucleus</a>
|
||||
<li><a href="#orge502b42">1.1. Open file</a></li>
|
||||
<li><a href="#org504a628">1.2. Electron</a></li>
|
||||
<li><a href="#org2cfc612">1.3. Nucleus</a>
|
||||
<ul>
|
||||
<li><a href="#org7238f6a">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9ee5d57">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org1a2294d">1.3.3. Nuclear coordinates</a></li>
|
||||
<li><a href="#org5e08411">1.3.1. Number of nuclei</a></li>
|
||||
<li><a href="#org9eb1f1b">1.3.2. Nuclear charges</a></li>
|
||||
<li><a href="#org7f4b52d">1.3.3. Nuclear coordinates</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orga306c53">1.4. Basis set and AOs</a>
|
||||
<li><a href="#org323271f">1.4. Basis set and AOs</a>
|
||||
<ul>
|
||||
<li><a href="#org6a3810b">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#orgb5a03f6">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#org573d7e1">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#orgf31c375">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orga5be5a4">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org9bc456e">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orgf650a49">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#org9ea3cd6">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#org41f0ecb">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#org8f4f624">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orga680fd3">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgbdd2485">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc7673c9">1.4.13. Normalization of the primitivies</a></li>
|
||||
<li><a href="#org7b522b0">1.4.1. Basis set type</a></li>
|
||||
<li><a href="#org3114252">1.4.2. Number of shells</a></li>
|
||||
<li><a href="#orgce6fc0e">1.4.3. Number of primitives</a></li>
|
||||
<li><a href="#org9d37534">1.4.4. Number of atomic orbitals</a></li>
|
||||
<li><a href="#orgde302ef">1.4.5. Nucleus<sub>index</sub> array</a></li>
|
||||
<li><a href="#org74a3d26">1.4.6. Number of shells per nucleus</a></li>
|
||||
<li><a href="#orge883d83">1.4.7. Angular momentum</a></li>
|
||||
<li><a href="#orge9b6e8c">1.4.8. Number of primitives per shell</a></li>
|
||||
<li><a href="#orgc68b818">1.4.9. Indices of the primitives</a></li>
|
||||
<li><a href="#orga8c1594">1.4.10. Normalization of the shells</a></li>
|
||||
<li><a href="#orgb80c6ce">1.4.11. Exponents</a></li>
|
||||
<li><a href="#orgf6faa0f">1.4.12. Coefficients</a></li>
|
||||
<li><a href="#orgc20ad54">1.4.13. Normalization of the primitivies</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge288b11">1.5. Molecular orbitals</a>
|
||||
<li><a href="#orgefcbdb3">1.5. Molecular orbitals</a>
|
||||
<ul>
|
||||
<li><a href="#org012821f">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org867a0a4">1.5.2. MO coefficients</a></li>
|
||||
<li><a href="#org339b1c1">1.5.1. Number of MOs</a></li>
|
||||
<li><a href="#org15aac00">1.5.2. MO coefficients</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org4fd947a">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
<li><a href="#org50d3165">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org2492696">2. Read everything</a></li>
|
||||
<li><a href="#org33af64c">3. Test</a>
|
||||
<li><a href="#org8d856a5">2. Read everything</a></li>
|
||||
<li><a href="#orgb9e74ad">3. Test</a>
|
||||
<ul>
|
||||
<li>
|
||||
<ul>
|
||||
<li><a href="#org41c5960">3.0.1. Electrons</a></li>
|
||||
<li><a href="#org333895a">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org3c4dd59">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org44aa685">3.0.4. MO Basis</a></li>
|
||||
<li><a href="#org3717e92">3.0.1. Electrons</a></li>
|
||||
<li><a href="#orgc3be8e3">3.0.2. Nuclei</a></li>
|
||||
<li><a href="#org7c219bd">3.0.3. Atomic basis</a></li>
|
||||
<li><a href="#org69309d4">3.0.4. MO Basis</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
@ -365,8 +365,8 @@ for the JavaScript code in this tag.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdfc506b" class="outline-2">
|
||||
<h2 id="orgdfc506b"><span class="section-number-2">1</span> Local functions</h2>
|
||||
<div id="outline-container-orgd9b1969" class="outline-2">
|
||||
<h2 id="orgd9b1969"><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
|
||||
@ -389,8 +389,8 @@ In the functions defined in this section, we use as local variables
|
||||
</ul>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgedbda39" class="outline-3">
|
||||
<h3 id="orgedbda39"><span class="section-number-3">1.1</span> Open file</h3>
|
||||
<div id="outline-container-orge502b42" class="outline-3">
|
||||
<h3 id="orge502b42"><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
|
||||
@ -422,8 +422,8 @@ groups of data by passing the <code>trexio_t</code> handle.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org69370df" class="outline-3">
|
||||
<h3 id="org69370df"><span class="section-number-3">1.2</span> Electron</h3>
|
||||
<div id="outline-container-org504a628" class="outline-3">
|
||||
<h3 id="org504a628"><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.
|
||||
@ -474,8 +474,8 @@ We read the number of up-spin and down-spin electrons.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb0e544e" class="outline-3">
|
||||
<h3 id="orgb0e544e"><span class="section-number-3">1.3</span> Nucleus</h3>
|
||||
<div id="outline-container-org2cfc612" class="outline-3">
|
||||
<h3 id="org2cfc612"><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.
|
||||
@ -495,8 +495,8 @@ In this section we read the number of nuclei, the molecular geometry and nuclear
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7238f6a" class="outline-4">
|
||||
<h4 id="org7238f6a"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
||||
<div id="outline-container-org5e08411" class="outline-4">
|
||||
<h4 id="org5e08411"><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;
|
||||
@ -519,8 +519,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ee5d57" class="outline-4">
|
||||
<h4 id="org9ee5d57"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
||||
<div id="outline-container-org9eb1f1b" class="outline-4">
|
||||
<h4 id="org9eb1f1b"><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">{
|
||||
@ -560,8 +560,8 @@ rc = qmckl_set_nucleus_num(context, nucleus_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1a2294d" class="outline-4">
|
||||
<h4 id="org1a2294d"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
||||
<div id="outline-container-org7f4b52d" class="outline-4">
|
||||
<h4 id="org7f4b52d"><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
|
||||
@ -616,8 +616,8 @@ in the TREXIO file (<code>'N'</code>), so it will be automatically transposed in
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga306c53" class="outline-3">
|
||||
<h3 id="orga306c53"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
||||
<div id="outline-container-org323271f" class="outline-3">
|
||||
<h3 id="org323271f"><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.
|
||||
@ -643,8 +643,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6a3810b" class="outline-4">
|
||||
<h4 id="org6a3810b"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
||||
<div id="outline-container-org7b522b0" class="outline-4">
|
||||
<h4 id="org7b522b0"><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
|
||||
@ -675,8 +675,8 @@ In this section we read the atomic basis set and atomic orbitals.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb5a03f6" class="outline-4">
|
||||
<h4 id="orgb5a03f6"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
||||
<div id="outline-container-org3114252" class="outline-4">
|
||||
<h4 id="org3114252"><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;
|
||||
@ -700,8 +700,8 @@ rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org573d7e1" class="outline-4">
|
||||
<h4 id="org573d7e1"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
||||
<div id="outline-container-orgce6fc0e" class="outline-4">
|
||||
<h4 id="orgce6fc0e"><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;
|
||||
@ -725,8 +725,8 @@ rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf31c375" class="outline-4">
|
||||
<h4 id="orgf31c375"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
||||
<div id="outline-container-org9d37534" class="outline-4">
|
||||
<h4 id="org9d37534"><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;
|
||||
@ -750,8 +750,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga5be5a4" class="outline-4">
|
||||
<h4 id="orga5be5a4"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
||||
<div id="outline-container-orgde302ef" class="outline-4">
|
||||
<h4 id="orgde302ef"><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">{
|
||||
@ -790,8 +790,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9bc456e" class="outline-4">
|
||||
<h4 id="org9bc456e"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
||||
<div id="outline-container-org74a3d26" class="outline-4">
|
||||
<h4 id="org74a3d26"><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">{
|
||||
@ -830,8 +830,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf650a49" class="outline-4">
|
||||
<h4 id="orgf650a49"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
||||
<div id="outline-container-orge883d83" class="outline-4">
|
||||
<h4 id="orge883d83"><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">{
|
||||
@ -870,8 +870,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ea3cd6" class="outline-4">
|
||||
<h4 id="org9ea3cd6"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
||||
<div id="outline-container-orge9b6e8c" class="outline-4">
|
||||
<h4 id="orge9b6e8c"><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">{
|
||||
@ -910,8 +910,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41f0ecb" class="outline-4">
|
||||
<h4 id="org41f0ecb"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
||||
<div id="outline-container-orgc68b818" class="outline-4">
|
||||
<h4 id="orgc68b818"><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">{
|
||||
@ -950,8 +950,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8f4f624" class="outline-4">
|
||||
<h4 id="org8f4f624"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
||||
<div id="outline-container-orga8c1594" class="outline-4">
|
||||
<h4 id="orga8c1594"><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">{
|
||||
@ -990,8 +990,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga680fd3" class="outline-4">
|
||||
<h4 id="orga680fd3"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
||||
<div id="outline-container-orgb80c6ce" class="outline-4">
|
||||
<h4 id="orgb80c6ce"><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">{
|
||||
@ -1030,8 +1030,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgbdd2485" class="outline-4">
|
||||
<h4 id="orgbdd2485"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
||||
<div id="outline-container-orgf6faa0f" class="outline-4">
|
||||
<h4 id="orgf6faa0f"><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">{
|
||||
@ -1070,8 +1070,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc7673c9" class="outline-4">
|
||||
<h4 id="orgc7673c9"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
||||
<div id="outline-container-orgc20ad54" class="outline-4">
|
||||
<h4 id="orgc20ad54"><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">{
|
||||
@ -1120,8 +1120,8 @@ rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge288b11" class="outline-3">
|
||||
<h3 id="orge288b11"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
||||
<div id="outline-container-orgefcbdb3" class="outline-3">
|
||||
<h3 id="orgefcbdb3"><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.
|
||||
@ -1147,8 +1147,8 @@ In this section we read the MO coefficients.
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org012821f" class="outline-4">
|
||||
<h4 id="org012821f"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
||||
<div id="outline-container-org339b1c1" class="outline-4">
|
||||
<h4 id="org339b1c1"><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;
|
||||
@ -1171,8 +1171,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org867a0a4" class="outline-4">
|
||||
<h4 id="org867a0a4"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
||||
<div id="outline-container-org15aac00" class="outline-4">
|
||||
<h4 id="org15aac00"><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">{
|
||||
@ -1221,12 +1221,12 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fd947a" class="outline-3">
|
||||
<h3 id="org4fd947a"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
<div id="outline-container-org50d3165" class="outline-3">
|
||||
<h3 id="org50d3165"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org2492696" class="outline-2">
|
||||
<h2 id="org2492696"><span class="section-number-2">2</span> Read everything</h2>
|
||||
<div id="outline-container-org8d856a5" class="outline-2">
|
||||
<h2 id="org8d856a5"><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>);
|
||||
@ -1307,8 +1307,8 @@ rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org33af64c" class="outline-2">
|
||||
<h2 id="org33af64c"><span class="section-number-2">3</span> Test</h2>
|
||||
<div id="outline-container-orgb9e74ad" class="outline-2">
|
||||
<h2 id="orgb9e74ad"><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
|
||||
@ -1339,8 +1339,8 @@ rc = qmckl_trexio_read(context, fname);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org41c5960" class="outline-4">
|
||||
<h4 id="org41c5960"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
||||
<div id="outline-container-org3717e92" class="outline-4">
|
||||
<h4 id="org3717e92"><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>);
|
||||
@ -1358,8 +1358,8 @@ rc = qmckl_get_electron_down_num(context, &dn_num);
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org333895a" class="outline-4">
|
||||
<h4 id="org333895a"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
||||
<div id="outline-container-orgc3be8e3" class="outline-4">
|
||||
<h4 id="orgc3be8e3"><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>);
|
||||
@ -1399,8 +1399,8 @@ coord = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3c4dd59" class="outline-4">
|
||||
<h4 id="org3c4dd59"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
||||
<div id="outline-container-org7c219bd" class="outline-4">
|
||||
<h4 id="org7c219bd"><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>);
|
||||
@ -1508,8 +1508,8 @@ prim_factor = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org44aa685" class="outline-4">
|
||||
<h4 id="org44aa685"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
||||
<div id="outline-container-org69309d4" class="outline-4">
|
||||
<h4 id="org69309d4"><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>);
|
||||
@ -1537,7 +1537,7 @@ charge = <span style="color: #008b8b;">NULL</span>;
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#org35da3c1">1. Matrix operations</a>
|
||||
<li><a href="#orgae05443">1. Matrix operations</a>
|
||||
<ul>
|
||||
<li><a href="#org41622e0">1.1. <code>qmckl_transpose</code></a>
|
||||
<li><a href="#orga810f77">1.1. <code>qmckl_transpose</code></a>
|
||||
<ul>
|
||||
<li><a href="#org1d57426">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org665f14c">1.1.2. C header</a></li>
|
||||
<li><a href="#orgf9a2552">1.1.3. Source</a></li>
|
||||
<li><a href="#orgd16f9ef">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org555eddf">1.1.2. C header</a></li>
|
||||
<li><a href="#org7231e8a">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-org35da3c1" class="outline-2">
|
||||
<h2 id="org35da3c1"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div id="outline-container-orgae05443" class="outline-2">
|
||||
<h2 id="orgae05443"><span class="section-number-2">1</span> Matrix operations</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org41622e0" class="outline-3">
|
||||
<h3 id="org41622e0"><span class="section-number-3">1.1</span> <code>qmckl_transpose</code></h3>
|
||||
<div id="outline-container-orga810f77" class="outline-3">
|
||||
<h3 id="orga810f77"><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="org34e25f9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org4439c39" 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-org1d57426" class="outline-4">
|
||||
<h4 id="org1d57426"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd16f9ef" class="outline-4">
|
||||
<h4 id="orgd16f9ef"><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-org665f14c" class="outline-4">
|
||||
<h4 id="org665f14c"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org555eddf" class="outline-4">
|
||||
<h4 id="org555eddf"><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-orgf9a2552" class="outline-4">
|
||||
<h4 id="orgf9a2552"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org7231e8a" class="outline-4">
|
||||
<h4 id="org7231e8a"><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: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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>
|
||||
<!-- 2021-10-14 Thu 19:59 -->
|
||||
<!-- 2021-10-17 Sun 15:59 -->
|
||||
<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="#org0c16d0b">1. Verificarlo probes</a>
|
||||
<li><a href="#org16dea1d">1. Verificarlo probes</a>
|
||||
<ul>
|
||||
<li><a href="#org01e2321">1.1. Automatically initialize the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgd024a99">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#org57bd3ac">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#orgf2f24c3">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org8b3db28">1.5. Automatically delete and dump the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#orgef17a32">1.1. Automatically initialize the <code>vfc_probe</code> object if <code>VFC_CI</code> is defined</a></li>
|
||||
<li><a href="#org8d4ca2a">1.2. Standard probe, without check</a></li>
|
||||
<li><a href="#orgf0d8be4">1.3. Probe with absolute check</a></li>
|
||||
<li><a href="#org00dcf31">1.4. Probe with relative check</a></li>
|
||||
<li><a href="#org81c0f15">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="#org004bf99">2. Fortran wrappers</a></li>
|
||||
<li><a href="#org298d7d0">2. Fortran wrappers</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0c16d0b" class="outline-2">
|
||||
<h2 id="org0c16d0b"><span class="section-number-2">1</span> Verificarlo probes</h2>
|
||||
<div id="outline-container-org16dea1d" class="outline-2">
|
||||
<h2 id="org16dea1d"><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-org01e2321" class="outline-3">
|
||||
<h3 id="org01e2321"><span class="section-number-3">1.1</span> Automatically initialize the vfc<sub>probe</sub> object if <code>VFC_CI</code> is defined</h3>
|
||||
<div id="outline-container-orgef17a32" class="outline-3">
|
||||
<h3 id="orgef17a32"><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-orgd024a99" class="outline-3">
|
||||
<h3 id="orgd024a99"><span class="section-number-3">1.2</span> Standard probe, without check</h3>
|
||||
<div id="outline-container-org8d4ca2a" class="outline-3">
|
||||
<h3 id="org8d4ca2a"><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>
|
||||
@ -434,13 +434,13 @@ if <code>VFC_CI</code> is undefined, return <code>false</code> (no error)
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org57bd3ac" class="outline-3">
|
||||
<h3 id="org57bd3ac"><span class="section-number-3">1.3</span> Probe with absolute check</h3>
|
||||
<div id="outline-container-orgf0d8be4" class="outline-3">
|
||||
<h3 id="orgf0d8be4"><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 VFC<sub>CI</sub> is defined, place a probe with an absolute check</li>
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with an absolute check</li>
|
||||
<li><p>
|
||||
if VFC<sub>CI</sub> is undefined, perform an absolute check based on target value
|
||||
if <code>VFC_CI</code> is undefined, perform an absolute check based on target value
|
||||
and accuracy
|
||||
</p>
|
||||
|
||||
@ -475,13 +475,13 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf2f24c3" class="outline-3">
|
||||
<h3 id="orgf2f24c3"><span class="section-number-3">1.4</span> Probe with relative check</h3>
|
||||
<div id="outline-container-org00dcf31" class="outline-3">
|
||||
<h3 id="org00dcf31"><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 VFC<sub>CI</sub> is defined, place a probe with a relative check</li>
|
||||
<li>if <code>VFC_CI</code> is defined, place a probe with a relative check</li>
|
||||
<li><p>
|
||||
if VFC<sub>CI</sub> is undefined, perform a relative check based on target value
|
||||
if <code>VFC_CI</code> is undefined, perform a relative check based on target value
|
||||
and accuracy
|
||||
</p>
|
||||
|
||||
@ -516,8 +516,8 @@ and accuracy
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8b3db28" class="outline-3">
|
||||
<h3 id="org8b3db28"><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-org81c0f15" class="outline-3">
|
||||
<h3 id="org81c0f15"><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-org004bf99" class="outline-2">
|
||||
<h2 id="org004bf99"><span class="section-number-2">2</span> Fortran wrappers</h2>
|
||||
<div id="outline-container-org298d7d0" class="outline-2">
|
||||
<h2 id="org298d7d0"><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: 2021-10-14 Thu 19:59</p>
|
||||
<p class="date">Created: 2021-10-17 Sun 15:59</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